CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185483_s0 (100112)

Formula C₅₃H₉₅NO₁₀P

MW 937.31

InChIKey DWMNTCOWSROKIS-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 -489.90781

PM7_Total_Energy_ev -11107.17341

PM7_Electronic_Energy_ev -167079.69351

PM7_Dipole_Debye 22.22953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev -3.683

PM7_COSMO_Area_square_ang 857.91

PM7_COSMO_Volue_cubic_ang 1319.48

PM7_Electron_Affinity_ev 3.683

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 5.971

PM7_Global_Hardness_ev 2.9855

PM7_Global_Softness_ev 0.33495226930162453

PM7_Chemical_Potential_ev -6.6685

PM7_Electronigativity_ev 6.6685

PM7_Back_Donation_Energy_ev -0.746375

PM7_Electrophilicity_ev 7.447478186233462

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

SMILES c1c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCC[N+](C)(C)C)C

Canonical_SMILES CCCCCc1oc(c(c1)C)CCCCCCCCCCCCC(=O)O[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCCCC

InChI 1/C53H94NO10P/c1-9-11-27-33-47-41-44(3)49(62-47)34-29-23-19-15-13-14-16-22-26-32-38-53(56)63-48(43-61-65(57,58)60-40-39-54(6,7)8)42-59-52(55)37-31-25-21-18-17-20-24-30-36-51-46(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)34-29-23-19-15-13-14-16-22-26-32-38-53(56)63-48(43-61-65(57,58)60-40-39-54(6,7)8)42-59-52(55)37-31-25-21-18-17-20-24-30-36-51-46(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:14,15,11,12,13,16,17,18,25,26,33,34,47,48,43,46,44,45,39,40,41,42,35,36,37,38,27,29,28,30,31,32,19,20,21,22,23,24,49,50,1,51,52,2,3,4,5,53,6,7,8,9,10,54,55,56,57,60,61,63,64,58,62,59,65/E:(6,7,8)(57,58)/F:14,15,11,12,13,16,17,18,25,26,33,34,47,48,43,46,44,45,39,40,41,42,35,36,37,38,27,29,28,30,31,32,19,20,21,22,23,24,49,50,1,51,52,2,3,4,5,53,6,7,8,9,10,54,55,56,60,57,61,63,64,58,62,59,65/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;s41s44;s42;s43;s46s47;;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;10.8149,-6.8702,0;8.5322,-5.1217,0;1.5883,-.8097,0;23.8538,-3.7987,0;22.0897,-5.0747,0;-3.8026,3.1375,0;25.5463,1.4984,0;3.7768,-2.981,0;5.036,-3.6248,0;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;11.7664,-6.5625,0;8.2245,-4.1702,0;-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;12.7179,-6.2548,0;7.9168,-3.2187,0;-3.1601,1.8777,0;24.3655,-.1159,0;4.1678,1.8749,0;18.4268,-4.4087,0;13.6694,-5.9471,0;7.6092,-2.2672,0;5.1193,2.1825,0;17.4753,-4.7164,0;14.6209,-5.6395,0;7.3015,-1.3157,0;6.0707,2.4902,0;16.5238,-5.0241,0;15.5723,-5.3318,0;6.9938,-.3642,0;6.3784,1.5387,0;6.6861,.5872,0;4.3922,-4.884,0;4.6999,-5.8355,0;9.1212,-6.5077,0;7.2182,-7.1231,0;8.1697,-6.8154,0;4.0845,-3.9325,0;10.6056,-7.848,0;9.5101,-5.331,0;4.3638,-8.0461,0;.5008,1.5426,0;21.594,-2.531,0;5.6229,-8.6899,0;10.0727,-6.2,0;7.862,-5.8639,0;5.0076,-6.7869,0;6.2667,-7.4308,0;5.3153,-7.7384,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;24.009,-3.3234,0;23.6986,-4.274,0;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;3.3011,-3.1348,0;4.2526,-2.8272,0;3.623,-2.5052,0;4.8822,-3.1491,0;5.1899,-4.1005,0;5.5118,-3.471,0;3.2869,-4.7159,0;2.9792,-3.7644,0;2.6573,-4.394,0;-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;11.9202,-7.0383,0;11.6126,-6.0868,0;8.7003,-4.0164,0;7.7488,-4.324,0;-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;12.8717,-6.7306,0;12.564,-5.7791,0;8.3926,-3.0649,0;7.4411,-3.3726,0;-3.0057,2.3533,0;-3.3144,1.4021,0;23.962,.1793,0;24.7691,-.4111,0;4.3216,1.3991,0;4.0139,2.3506,0;18.273,-3.933,0;18.5807,-4.8845,0;13.8232,-6.4229,0;13.5155,-5.4714,0;8.0849,-2.1134,0;7.1334,-2.4211,0;5.2731,1.7068,0;4.9654,2.6583,0;17.3215,-4.2407,0;17.6292,-5.1921,0;14.7747,-6.1152,0;14.467,-5.1637,0;7.7772,-1.1619,0;6.8257,-1.4696,0;5.9169,2.966,0;6.5465,2.6441,0;16.37,-4.5483,0;16.6777,-5.4998,0;15.7262,-5.8075,0;15.4185,-4.856,0;7.4695,-.2104,0;6.5181,-.5181,0;5.9027,1.3849,0;6.8542,1.6926,0;7.1619,.7411,0;6.2104,.4334,0;4.868,-4.7301,0;3.9165,-5.0378,0;4.2241,-5.9893,0;5.1756,-5.6816,0;9.2751,-6.9834,0;8.9674,-6.032,0;7.0644,-6.6473,0;7.3721,-7.5988,0;8.3236,-7.2911,0;5.2879,-9.061,0;

Duplicates ChEBI185483_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185483_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185483_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185483_s0.sdf

Formula	C₅₃H₉₅NO₁₀P
MW	937.31
InChIKey	DWMNTCOWSROKIS-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	-489.90781
PM7_Total_Energy_ev	-11107.17341
PM7_Electronic_Energy_ev	-167079.69351
PM7_Dipole_Debye	22.22953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	-3.683
PM7_COSMO_Area_square_ang	857.91
PM7_COSMO_Volue_cubic_ang	1319.48
PM7_Electron_Affinity_ev	3.683
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	5.971
PM7_Global_Hardness_ev	2.9855
PM7_Global_Softness_ev	0.33495226930162453
PM7_Chemical_Potential_ev	-6.6685
PM7_Electronigativity_ev	6.6685
PM7_Back_Donation_Energy_ev	-0.746375
PM7_Electrophilicity_ev	7.447478186233462
OPENEYE_Name	2-[[(2~{S})-3-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxy]-2-[13-(3-methyl-5-pentyl-2-furyl)tridecanoyloxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	c1c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCC[N+](C)(C)C)C
Canonical_SMILES	CCCCCc1oc(c(c1)C)CCCCCCCCCCCCC(=O)O[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCCCC
InChI	1/C53H94NO10P/c1-9-11-27-33-47-41-44(3)49(62-47)34-29-23-19-15-13-14-16-22-26-32-38-53(56)63-48(43-61-65(57,58)60-40-39-54(6,7)8)42-59-52(55)37-31-25-21-18-17-20-24-30-36-51-46(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)34-29-23-19-15-13-14-16-22-26-32-38-53(56)63-48(43-61-65(57,58)60-40-39-54(6,7)8)42-59-52(55)37-31-25-21-18-17-20-24-30-36-51-46(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:14,15,11,12,13,16,17,18,25,26,33,34,47,48,43,46,44,45,39,40,41,42,35,36,37,38,27,29,28,30,31,32,19,20,21,22,23,24,49,50,1,51,52,2,3,4,5,53,6,7,8,9,10,54,55,56,57,60,61,63,64,58,62,59,65/E:(6,7,8)(57,58)/F:14,15,11,12,13,16,17,18,25,26,33,34,47,48,43,46,44,45,39,40,41,42,35,36,37,38,27,29,28,30,31,32,19,20,21,22,23,24,49,50,1,51,52,2,3,4,5,53,6,7,8,9,10,54,55,56,60,57,61,63,64,58,62,59,65/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;s41s44;s42;s43;s46s47;;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;10.8149,-6.8702,0;8.5322,-5.1217,0;1.5883,-.8097,0;23.8538,-3.7987,0;22.0897,-5.0747,0;-3.8026,3.1375,0;25.5463,1.4984,0;3.7768,-2.981,0;5.036,-3.6248,0;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;11.7664,-6.5625,0;8.2245,-4.1702,0;-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;12.7179,-6.2548,0;7.9168,-3.2187,0;-3.1601,1.8777,0;24.3655,-.1159,0;4.1678,1.8749,0;18.4268,-4.4087,0;13.6694,-5.9471,0;7.6092,-2.2672,0;5.1193,2.1825,0;17.4753,-4.7164,0;14.6209,-5.6395,0;7.3015,-1.3157,0;6.0707,2.4902,0;16.5238,-5.0241,0;15.5723,-5.3318,0;6.9938,-.3642,0;6.3784,1.5387,0;6.6861,.5872,0;4.3922,-4.884,0;4.6999,-5.8355,0;9.1212,-6.5077,0;7.2182,-7.1231,0;8.1697,-6.8154,0;4.0845,-3.9325,0;10.6056,-7.848,0;9.5101,-5.331,0;4.3638,-8.0461,0;.5008,1.5426,0;21.594,-2.531,0;5.6229,-8.6899,0;10.0727,-6.2,0;7.862,-5.8639,0;5.0076,-6.7869,0;6.2667,-7.4308,0;5.3153,-7.7384,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;24.009,-3.3234,0;23.6986,-4.274,0;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;3.3011,-3.1348,0;4.2526,-2.8272,0;3.623,-2.5052,0;4.8822,-3.1491,0;5.1899,-4.1005,0;5.5118,-3.471,0;3.2869,-4.7159,0;2.9792,-3.7644,0;2.6573,-4.394,0;-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;11.9202,-7.0383,0;11.6126,-6.0868,0;8.7003,-4.0164,0;7.7488,-4.324,0;-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;12.8717,-6.7306,0;12.564,-5.7791,0;8.3926,-3.0649,0;7.4411,-3.3726,0;-3.0057,2.3533,0;-3.3144,1.4021,0;23.962,.1793,0;24.7691,-.4111,0;4.3216,1.3991,0;4.0139,2.3506,0;18.273,-3.933,0;18.5807,-4.8845,0;13.8232,-6.4229,0;13.5155,-5.4714,0;8.0849,-2.1134,0;7.1334,-2.4211,0;5.2731,1.7068,0;4.9654,2.6583,0;17.3215,-4.2407,0;17.6292,-5.1921,0;14.7747,-6.1152,0;14.467,-5.1637,0;7.7772,-1.1619,0;6.8257,-1.4696,0;5.9169,2.966,0;6.5465,2.6441,0;16.37,-4.5483,0;16.6777,-5.4998,0;15.7262,-5.8075,0;15.4185,-4.856,0;7.4695,-.2104,0;6.5181,-.5181,0;5.9027,1.3849,0;6.8542,1.6926,0;7.1619,.7411,0;6.2104,.4334,0;4.868,-4.7301,0;3.9165,-5.0378,0;4.2241,-5.9893,0;5.1756,-5.6816,0;9.2751,-6.9834,0;8.9674,-6.032,0;7.0644,-6.6473,0;7.3721,-7.5988,0;8.3236,-7.2911,0;5.2879,-9.061,0;
Duplicates	ChEBI185483_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185483_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185483_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185483_s0.sdf