CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184339_s0 (99074)

Formula C₅₃H₉₅NO₁₀P

MW 937.31

InChIKey PRLWJNJVYWNAPH-VJFYKYSUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 160

Number_Heavy_Atoms 65

Number_Rings 2

Number_Bonds 161

Rotat_Bonds 45

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 15.06

logP 14.1452

PSA 144.45

MR 269.67

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -487.35916

PM7_Total_Energy_ev -11107.05991

PM7_Electronic_Energy_ev -167483.23941

PM7_Dipole_Debye 12.13195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.914

PM7_LUMO_Energy_ev -3.728

PM7_COSMO_Area_square_ang 841.05

PM7_COSMO_Volue_cubic_ang 1331.18

PM7_Electron_Affinity_ev 3.728

PM7_Ionization_Energy_ev 9.914

PM7_Energy_Gap_ev 6.186

PM7_Global_Hardness_ev 3.093

PM7_Global_Softness_ev 0.3233107015842224

PM7_Chemical_Potential_ev -6.821

PM7_Electronigativity_ev 6.821

PM7_Back_Donation_Energy_ev -0.77325

PM7_Electrophilicity_ev 7.521183478823149

OPENEYE_Name 2-[[(2~{S})-3-[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]-2-[11-(3-methyl-5-pentyl-2-furyl)undecanoyloxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

SMILES c1c(c(oc1CCCCC)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCC[N+](C)(C)C)C

Canonical_SMILES CCCCCc1oc(c(c1)C)CCCCCCCCCCC(=O)O[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCCCc1oc(c(c1C)C)CCCCC

InChI 1/C53H94NO10P/c1-9-11-27-33-47-41-44(3)49(62-47)34-29-23-19-17-18-22-26-32-38-53(56)63-48(43-61-65(57,58)60-40-39-54(6,7)8)42-59-52(55)37-31-25-21-16-14-13-15-20-24-30-36-51-46(5)45(4)50(64-51)35-28-12-10-2/h41,48H,9-40,42-43H2,1-8H3/p+1/fC53H95NO10P/h57H/q+1

InChI_3D 1S/C53H94NO10P/c1-9-11-27-33-47-41-44(3)49(62-47)34-29-23-19-17-18-22-26-32-38-53(56)63-48(43-61-65(57,58)60-40-39-54(6,7)8)42-59-52(55)37-31-25-21-16-14-13-15-20-24-30-36-51-46(5)45(4)50(64-51)35-28-12-10-2/h41,48H,9-40,42-43H2,1-8H3/p+1/t48-/m0/s1

AuxInfo 1/1/N:14,15,11,12,13,16,17,18,25,26,33,34,47,48,44,45,43,46,39,40,41,42,35,36,37,38,27,29,28,30,31,32,19,20,21,22,23,24,49,50,1,51,52,2,3,4,5,53,6,7,8,9,10,54,55,56,57,60,61,63,64,58,62,59,65/E:(6,7,8)(57,58)/F:14,15,11,12,13,16,17,18,25,26,33,34,47,48,44,45,43,46,39,40,41,42,35,36,37,38,27,29,28,30,31,32,19,20,21,22,23,24,49,50,1,51,52,2,3,4,5,53,6,7,8,9,10,54,55,56,60,57,61,63,64,58,62,59,65/E:(6,7,8)/CRV:54+1,58-1/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;;;;s5;s6;s7;s8;s9;s10;s14;s15;s19;s20;s21;s22;s23;s24;s25s27;s26s29;s28;s30;s31;s32;s35;s36;s37;s38;s39;s40;s41;s42s43;s44;s45s47;;s49;;;s51s52;s16s17s18s49;d9;d10;;s5s6;s7s8;;s9s51;s10s53;s50;s52;d57s60s63s64;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s60;/rC:;1.0015,0,0;22.9032,-3.4883,0;22.0913,-4.0747,0;-.3065,.9518,0;1.3133,.9518,0;22.5944,-2.5373,0;21.2813,-3.4857,0;8.9119,-7.4856,0;6.6292,-5.7371,0;1.5883,-.8097,0;23.8538,-3.7987,0;22.0897,-5.0747,0;-3.8026,3.1375,0;25.5463,1.4984,0;1.8739,-3.5964,0;1.2301,-4.8555,0;3.133,-4.2402,0;-1.2577,1.2604,0;2.2648,1.2595,0;23.1848,-1.7301,0;20.3298,-3.7934,0;9.8634,-7.1779,0;6.3216,-4.7856,0;-4.1112,2.1863,0;24.9559,.6912,0;-2.2089,1.5691,0;3.2163,1.5672,0;23.7752,-.923,0;19.3783,-4.101,0;10.8149,-6.8702,0;6.0139,-3.8341,0;-3.1601,1.8777,0;24.3655,-.1159,0;4.1678,1.8749,0;18.4268,-4.4087,0;11.7664,-6.5625,0;5.7062,-2.8826,0;4.4754,.9234,0;17.4753,-4.7164,0;12.7179,-6.2548,0;5.3985,-1.9311,0;4.7831,-.0281,0;16.5238,-5.0241,0;13.6694,-5.9471,0;5.0908,-.9796,0;15.5723,-5.3318,0;14.6209,-5.6395,0;2.4892,-5.4993,0;2.7969,-6.4508,0;7.2182,-7.1231,0;5.3153,-7.7384,0;6.2667,-7.4308,0;2.1815,-4.5479,0;8.7026,-8.4634,0;7.6071,-5.9463,0;2.4608,-8.6615,0;.5008,1.5426,0;21.594,-2.531,0;3.72,-9.3053,0;8.1697,-6.8154,0;5.9591,-6.4793,0;3.1046,-7.4023,0;4.3638,-8.0461,0;3.4123,-8.3538,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;23.6986,-4.274,0;24.009,-3.3234,0;24.3291,-3.954,0;21.5897,-5.0739,0;22.5897,-5.0755,0;22.0889,-5.5747,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;25.9499,1.2032,0;25.1427,1.7936,0;25.8415,1.9019,0;2.3496,-3.4425,0;1.3981,-3.7502,0;1.72,-3.1206,0;1.0762,-4.3798,0;1.3839,-5.3313,0;.7543,-5.0094,0;3.2869,-4.7159,0;2.9792,-3.7644,0;3.6088,-4.0863,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;23.5883,-2.0253,0;22.7812,-1.4349,0;20.4836,-4.2691,0;20.176,-3.3176,0;10.0173,-7.6536,0;9.7096,-6.7021,0;6.7973,-4.6317,0;5.8458,-4.9394,0;-4.2655,1.7107,0;-4.5868,2.3406,0;24.5524,.9864,0;25.3595,.396,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;24.1787,-1.2182,0;23.3716,-.6278,0;19.5321,-4.5768,0;19.2245,-3.6253,0;10.9687,-7.3459,0;10.6611,-6.3944,0;6.4896,-3.6802,0;5.5381,-3.9879,0;-3.0057,2.3533,0;-3.3144,1.4021,0;23.962,.1793,0;24.7691,-.4111,0;4.0139,2.3506,0;4.6435,2.0287,0;18.273,-3.933,0;18.5807,-4.8845,0;11.9202,-7.0383,0;11.6126,-6.0868,0;6.1819,-2.7288,0;5.2304,-3.0364,0;3.9997,.7695,0;4.9512,1.0772,0;17.3215,-4.2407,0;17.6292,-5.1921,0;12.8717,-6.7306,0;12.564,-5.7791,0;5.8742,-1.7773,0;4.9228,-2.0849,0;4.3074,-.182,0;5.2589,.1257,0;16.37,-4.5483,0;16.6777,-5.4998,0;13.8232,-6.4229,0;13.5155,-5.4714,0;5.5666,-.8258,0;4.6151,-1.1335,0;15.4185,-4.856,0;15.7262,-5.8075,0;14.7747,-6.1152,0;14.467,-5.1637,0;2.965,-5.3455,0;2.0135,-5.6532,0;2.3212,-6.6047,0;3.2727,-6.297,0;7.3721,-7.5988,0;7.0644,-6.6473,0;5.1614,-7.2627,0;5.4691,-8.2142,0;6.4206,-7.9065,0;3.3849,-9.6764,0;

Duplicates ChEBI184339_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184339_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184339_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184339_s0.sdf

Formula	C₅₃H₉₅NO₁₀P
MW	937.31
InChIKey	PRLWJNJVYWNAPH-VJFYKYSUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	160
Number_Heavy_Atoms	65
Number_Rings	2
Number_Bonds	161
Rotat_Bonds	45
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	15.06
logP	14.1452
PSA	144.45
MR	269.67
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-487.35916
PM7_Total_Energy_ev	-11107.05991
PM7_Electronic_Energy_ev	-167483.23941
PM7_Dipole_Debye	12.13195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.914
PM7_LUMO_Energy_ev	-3.728
PM7_COSMO_Area_square_ang	841.05
PM7_COSMO_Volue_cubic_ang	1331.18
PM7_Electron_Affinity_ev	3.728
PM7_Ionization_Energy_ev	9.914
PM7_Energy_Gap_ev	6.186
PM7_Global_Hardness_ev	3.093
PM7_Global_Softness_ev	0.3233107015842224
PM7_Chemical_Potential_ev	-6.821
PM7_Electronigativity_ev	6.821
PM7_Back_Donation_Energy_ev	-0.77325
PM7_Electrophilicity_ev	7.521183478823149
OPENEYE_Name	2-[[(2~{S})-3-[13-(3,4-dimethyl-5-pentyl-2-furyl)tridecanoyloxy]-2-[11-(3-methyl-5-pentyl-2-furyl)undecanoyloxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	c1c(c(oc1CCCCC)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCC[N+](C)(C)C)C
Canonical_SMILES	CCCCCc1oc(c(c1)C)CCCCCCCCCCC(=O)O[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCCCc1oc(c(c1C)C)CCCCC
InChI	1/C53H94NO10P/c1-9-11-27-33-47-41-44(3)49(62-47)34-29-23-19-17-18-22-26-32-38-53(56)63-48(43-61-65(57,58)60-40-39-54(6,7)8)42-59-52(55)37-31-25-21-16-14-13-15-20-24-30-36-51-46(5)45(4)50(64-51)35-28-12-10-2/h41,48H,9-40,42-43H2,1-8H3/p+1/fC53H95NO10P/h57H/q+1
InChI_3D	1S/C53H94NO10P/c1-9-11-27-33-47-41-44(3)49(62-47)34-29-23-19-17-18-22-26-32-38-53(56)63-48(43-61-65(57,58)60-40-39-54(6,7)8)42-59-52(55)37-31-25-21-16-14-13-15-20-24-30-36-51-46(5)45(4)50(64-51)35-28-12-10-2/h41,48H,9-40,42-43H2,1-8H3/p+1/t48-/m0/s1
AuxInfo	1/1/N:14,15,11,12,13,16,17,18,25,26,33,34,47,48,44,45,43,46,39,40,41,42,35,36,37,38,27,29,28,30,31,32,19,20,21,22,23,24,49,50,1,51,52,2,3,4,5,53,6,7,8,9,10,54,55,56,57,60,61,63,64,58,62,59,65/E:(6,7,8)(57,58)/F:14,15,11,12,13,16,17,18,25,26,33,34,47,48,44,45,43,46,39,40,41,42,35,36,37,38,27,29,28,30,31,32,19,20,21,22,23,24,49,50,1,51,52,2,3,4,5,53,6,7,8,9,10,54,55,56,60,57,61,63,64,58,62,59,65/E:(6,7,8)/CRV:54+1,58-1/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;;;;s5;s6;s7;s8;s9;s10;s14;s15;s19;s20;s21;s22;s23;s24;s25s27;s26s29;s28;s30;s31;s32;s35;s36;s37;s38;s39;s40;s41;s42s43;s44;s45s47;;s49;;;s51s52;s16s17s18s49;d9;d10;;s5s6;s7s8;;s9s51;s10s53;s50;s52;d57s60s63s64;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s60;/rC:;1.0015,0,0;22.9032,-3.4883,0;22.0913,-4.0747,0;-.3065,.9518,0;1.3133,.9518,0;22.5944,-2.5373,0;21.2813,-3.4857,0;8.9119,-7.4856,0;6.6292,-5.7371,0;1.5883,-.8097,0;23.8538,-3.7987,0;22.0897,-5.0747,0;-3.8026,3.1375,0;25.5463,1.4984,0;1.8739,-3.5964,0;1.2301,-4.8555,0;3.133,-4.2402,0;-1.2577,1.2604,0;2.2648,1.2595,0;23.1848,-1.7301,0;20.3298,-3.7934,0;9.8634,-7.1779,0;6.3216,-4.7856,0;-4.1112,2.1863,0;24.9559,.6912,0;-2.2089,1.5691,0;3.2163,1.5672,0;23.7752,-.923,0;19.3783,-4.101,0;10.8149,-6.8702,0;6.0139,-3.8341,0;-3.1601,1.8777,0;24.3655,-.1159,0;4.1678,1.8749,0;18.4268,-4.4087,0;11.7664,-6.5625,0;5.7062,-2.8826,0;4.4754,.9234,0;17.4753,-4.7164,0;12.7179,-6.2548,0;5.3985,-1.9311,0;4.7831,-.0281,0;16.5238,-5.0241,0;13.6694,-5.9471,0;5.0908,-.9796,0;15.5723,-5.3318,0;14.6209,-5.6395,0;2.4892,-5.4993,0;2.7969,-6.4508,0;7.2182,-7.1231,0;5.3153,-7.7384,0;6.2667,-7.4308,0;2.1815,-4.5479,0;8.7026,-8.4634,0;7.6071,-5.9463,0;2.4608,-8.6615,0;.5008,1.5426,0;21.594,-2.531,0;3.72,-9.3053,0;8.1697,-6.8154,0;5.9591,-6.4793,0;3.1046,-7.4023,0;4.3638,-8.0461,0;3.4123,-8.3538,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;23.6986,-4.274,0;24.009,-3.3234,0;24.3291,-3.954,0;21.5897,-5.0739,0;22.5897,-5.0755,0;22.0889,-5.5747,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;25.9499,1.2032,0;25.1427,1.7936,0;25.8415,1.9019,0;2.3496,-3.4425,0;1.3981,-3.7502,0;1.72,-3.1206,0;1.0762,-4.3798,0;1.3839,-5.3313,0;.7543,-5.0094,0;3.2869,-4.7159,0;2.9792,-3.7644,0;3.6088,-4.0863,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;23.5883,-2.0253,0;22.7812,-1.4349,0;20.4836,-4.2691,0;20.176,-3.3176,0;10.0173,-7.6536,0;9.7096,-6.7021,0;6.7973,-4.6317,0;5.8458,-4.9394,0;-4.2655,1.7107,0;-4.5868,2.3406,0;24.5524,.9864,0;25.3595,.396,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;24.1787,-1.2182,0;23.3716,-.6278,0;19.5321,-4.5768,0;19.2245,-3.6253,0;10.9687,-7.3459,0;10.6611,-6.3944,0;6.4896,-3.6802,0;5.5381,-3.9879,0;-3.0057,2.3533,0;-3.3144,1.4021,0;23.962,.1793,0;24.7691,-.4111,0;4.0139,2.3506,0;4.6435,2.0287,0;18.273,-3.933,0;18.5807,-4.8845,0;11.9202,-7.0383,0;11.6126,-6.0868,0;6.1819,-2.7288,0;5.2304,-3.0364,0;3.9997,.7695,0;4.9512,1.0772,0;17.3215,-4.2407,0;17.6292,-5.1921,0;12.8717,-6.7306,0;12.564,-5.7791,0;5.8742,-1.7773,0;4.9228,-2.0849,0;4.3074,-.182,0;5.2589,.1257,0;16.37,-4.5483,0;16.6777,-5.4998,0;13.8232,-6.4229,0;13.5155,-5.4714,0;5.5666,-.8258,0;4.6151,-1.1335,0;15.4185,-4.856,0;15.7262,-5.8075,0;14.7747,-6.1152,0;14.467,-5.1637,0;2.965,-5.3455,0;2.0135,-5.6532,0;2.3212,-6.6047,0;3.2727,-6.297,0;7.3721,-7.5988,0;7.0644,-6.6473,0;5.1614,-7.2627,0;5.4691,-8.2142,0;6.4206,-7.9065,0;3.3849,-9.6764,0;
Duplicates	ChEBI184339_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184339_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184339_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184339_s0.sdf