CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183613_s0 (98418)

Formula C₄₄H₇₇NO₁₀P

MW 811.07

InChIKey BOFLCSBQACMYRU-MDYNQCDCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 133

Number_Heavy_Atoms 56

Number_Rings 2

Number_Bonds 134

Rotat_Bonds 35

Unbranched_Chain 8

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 10.41

logP 10.5526

PSA 144.45

MR 226.566

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.76783

PM7_Total_Energy_ev -9757.95339

PM7_Electronic_Energy_ev -129641.50579

PM7_Dipole_Debye 29.18364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -3.673

PM7_COSMO_Area_square_ang 758.96

PM7_COSMO_Volue_cubic_ang 1107.3

PM7_Electron_Affinity_ev 3.673

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 5.8

PM7_Global_Hardness_ev 2.9

PM7_Global_Softness_ev 0.3448275862068966

PM7_Chemical_Potential_ev -6.573

PM7_Electronigativity_ev 6.573

PM7_Back_Donation_Energy_ev -0.725

PM7_Electrophilicity_ev 7.449022241379311

OPENEYE_Name 2-[[(2~{S})-2,3-bis[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

SMILES c1(c(c(oc1CCC)CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCc2c(c(c(o2)CCC)C)C)C)C

Canonical_SMILES CCCc1oc(c(c1C)C)CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C44H76NO10P/c1-10-24-39-34(3)36(5)41(54-39)26-20-16-12-14-18-22-28-43(46)50-32-38(33-52-56(48,49)51-31-30-45(7,8)9)53-44(47)29-23-19-15-13-17-21-27-42-37(6)35(4)40(55-42)25-11-2/h38H,10-33H2,1-9H3/p+1/fC44H77NO10P/h48H/q+1

InChI_3D 1S/C44H76NO10P/c1-10-24-39-34(3)36(5)41(54-39)26-20-16-12-14-18-22-28-43(46)50-32-38(33-52-56(48,49)51-31-30-45(7,8)9)53-44(47)29-23-19-15-13-17-21-27-42-37(6)35(4)40(55-42)25-11-2/h38H,10-33H2,1-9H3/p+1/t38-/m0/s1

AuxInfo 1/1/N:15,16,11,12,13,14,17,18,19,26,27,36,37,38,39,32,33,34,35,28,29,30,31,20,21,22,23,24,25,40,41,42,43,1,2,3,4,44,5,6,7,8,9,10,45,46,47,48,51,52,54,55,53,49,50,56/E:(7,8,9)(48,49)/F:15,16,11,12,13,14,17,18,19,26,27,36,37,38,39,32,33,34,35,28,29,30,31,20,21,22,23,24,25,40,41,42,43,1,2,3,4,44,5,6,7,8,9,10,45,46,47,51,48,52,54,55,53,49,50,56/E:(7,8,9)/CRV:45+1,49-1/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;s1;s2;s3;s4;;;;;;s5;s6;s7;s8;s9;s10;s15s20;s16s21;s22;s23;s24;s25;s28;s29;s30;s31;s32;s33;s34s36;s35s37;;s40;;;s42s43;s17s18s19s40;d9;d10;;s5s7;s6s8;;s9s42;s10s44;s41;s43;d48s51s54s55;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;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;s51;/rC:;17.6661,.547,0;1.0015,0,0;16.7523,.9569,0;-.3065,.9518,0;18.3353,1.2899,0;1.3133,.9518,0;16.8574,1.9529,0;9.8767,3.721,0;10.2496,6.5721,0;-.5888,-.8082,0;17.8726,-.4315,0;1.5883,-.8097,0;15.8855,.4583,0;-3.1601,1.8777,0;21.3179,.9668,0;9.7258,11.7607,0;8.3134,11.6887,0;9.7978,10.3483,0;-1.2577,1.2604,0;19.3295,1.1822,0;2.2648,1.2595,0;16.1152,2.6231,0;8.9252,3.4133,0;10.9198,7.3143,0;-2.2089,1.5691,0;20.3237,1.0745,0;3.2163,1.5672,0;15.373,3.2933,0;7.9737,3.1056,0;11.662,6.6441,0;4.1678,1.8749,0;14.6308,3.9634,0;7.0222,2.7979,0;12.4042,5.9739,0;5.1193,2.1825,0;13.8886,4.6336,0;6.0707,2.4902,0;13.1464,5.3038,0;8.3855,10.2763,0;7.7153,9.5341,0;9.3438,5.369,0;7.8594,6.7093,0;8.6016,6.0392,0;9.0556,11.0185,0;10.6189,3.0508,0;10.5573,5.6206,0;5.6327,8.7198,0;.5008,1.5426,0;17.8406,2.1594,0;5.7048,7.3075,0;10.086,4.6988,0;9.2717,6.7814,0;7.0451,8.7919,0;7.1172,7.3795,0;6.3749,8.0497,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;17.3833,-.5347,0;18.3618,-.3283,0;17.9758,-.9207,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;15.6362,.8917,0;16.1348,.0248,0;15.4521,.2089,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;21.264,.4697,0;21.3717,1.4638,0;21.815,.9129,0;10.0969,11.4256,0;9.3547,12.0958,0;10.0609,12.1318,0;8.6485,12.0598,0;7.9783,11.3176,0;7.9423,12.0237,0;9.4628,9.9772,0;10.1329,10.7194,0;10.1689,10.0132,0;-1.412,.7848,0;-1.1034,1.736,0;19.2756,.6851,0;19.3834,1.6793,0;2.4186,.7837,0;2.1109,1.7352,0;16.4503,2.9942,0;15.7801,2.252,0;9.0791,2.9375,0;8.7714,3.889,0;11.2549,7.6854,0;10.5487,7.6494,0;-2.0546,2.0446,0;-2.3632,1.0935,0;20.3775,1.5716,0;20.2698,.5774,0;3.0624,2.0429,0;3.3701,1.0914,0;15.7081,3.6644,0;15.0379,2.9222,0;8.1276,2.6298,0;7.8199,3.5813,0;11.3269,6.273,0;11.9971,7.0152,0;4.0139,2.3506,0;4.3216,1.3991,0;14.9659,4.3345,0;14.2957,3.5923,0;7.1761,2.3222,0;6.8684,3.2736,0;12.0691,5.6028,0;12.7393,6.345,0;4.9654,2.6583,0;5.2731,1.7068,0;14.2237,5.0047,0;13.5535,4.2625,0;6.2246,2.0145,0;5.9169,2.966,0;12.8113,4.9327,0;13.4815,5.6749,0;8.7566,9.9412,0;8.0144,10.6114,0;7.3442,9.8692,0;8.0864,9.199,0;9.0087,4.9979,0;9.6789,5.7401,0;8.1944,7.0804,0;7.5243,6.3382,0;8.2665,5.668,0;5.2158,7.4121,0;

Duplicates ChEBI183613_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183613_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183613_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183613_s0.sdf

Formula	C₄₄H₇₇NO₁₀P
MW	811.07
InChIKey	BOFLCSBQACMYRU-MDYNQCDCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	133
Number_Heavy_Atoms	56
Number_Rings	2
Number_Bonds	134
Rotat_Bonds	35
Unbranched_Chain	8
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	10.41
logP	10.5526
PSA	144.45
MR	226.566
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.76783
PM7_Total_Energy_ev	-9757.95339
PM7_Electronic_Energy_ev	-129641.50579
PM7_Dipole_Debye	29.18364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-3.673
PM7_COSMO_Area_square_ang	758.96
PM7_COSMO_Volue_cubic_ang	1107.3
PM7_Electron_Affinity_ev	3.673
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	5.8
PM7_Global_Hardness_ev	2.9
PM7_Global_Softness_ev	0.3448275862068966
PM7_Chemical_Potential_ev	-6.573
PM7_Electronigativity_ev	6.573
PM7_Back_Donation_Energy_ev	-0.725
PM7_Electrophilicity_ev	7.449022241379311
OPENEYE_Name	2-[[(2~{S})-2,3-bis[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	c1(c(c(oc1CCC)CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCc2c(c(c(o2)CCC)C)C)C)C
Canonical_SMILES	CCCc1oc(c(c1C)C)CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C44H76NO10P/c1-10-24-39-34(3)36(5)41(54-39)26-20-16-12-14-18-22-28-43(46)50-32-38(33-52-56(48,49)51-31-30-45(7,8)9)53-44(47)29-23-19-15-13-17-21-27-42-37(6)35(4)40(55-42)25-11-2/h38H,10-33H2,1-9H3/p+1/fC44H77NO10P/h48H/q+1
InChI_3D	1S/C44H76NO10P/c1-10-24-39-34(3)36(5)41(54-39)26-20-16-12-14-18-22-28-43(46)50-32-38(33-52-56(48,49)51-31-30-45(7,8)9)53-44(47)29-23-19-15-13-17-21-27-42-37(6)35(4)40(55-42)25-11-2/h38H,10-33H2,1-9H3/p+1/t38-/m0/s1
AuxInfo	1/1/N:15,16,11,12,13,14,17,18,19,26,27,36,37,38,39,32,33,34,35,28,29,30,31,20,21,22,23,24,25,40,41,42,43,1,2,3,4,44,5,6,7,8,9,10,45,46,47,48,51,52,54,55,53,49,50,56/E:(7,8,9)(48,49)/F:15,16,11,12,13,14,17,18,19,26,27,36,37,38,39,32,33,34,35,28,29,30,31,20,21,22,23,24,25,40,41,42,43,1,2,3,4,44,5,6,7,8,9,10,45,46,47,51,48,52,54,55,53,49,50,56/E:(7,8,9)/CRV:45+1,49-1/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;s1;s2;s3;s4;;;;;;s5;s6;s7;s8;s9;s10;s15s20;s16s21;s22;s23;s24;s25;s28;s29;s30;s31;s32;s33;s34s36;s35s37;;s40;;;s42s43;s17s18s19s40;d9;d10;;s5s7;s6s8;;s9s42;s10s44;s41;s43;d48s51s54s55;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;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;s51;/rC:;17.6661,.547,0;1.0015,0,0;16.7523,.9569,0;-.3065,.9518,0;18.3353,1.2899,0;1.3133,.9518,0;16.8574,1.9529,0;9.8767,3.721,0;10.2496,6.5721,0;-.5888,-.8082,0;17.8726,-.4315,0;1.5883,-.8097,0;15.8855,.4583,0;-3.1601,1.8777,0;21.3179,.9668,0;9.7258,11.7607,0;8.3134,11.6887,0;9.7978,10.3483,0;-1.2577,1.2604,0;19.3295,1.1822,0;2.2648,1.2595,0;16.1152,2.6231,0;8.9252,3.4133,0;10.9198,7.3143,0;-2.2089,1.5691,0;20.3237,1.0745,0;3.2163,1.5672,0;15.373,3.2933,0;7.9737,3.1056,0;11.662,6.6441,0;4.1678,1.8749,0;14.6308,3.9634,0;7.0222,2.7979,0;12.4042,5.9739,0;5.1193,2.1825,0;13.8886,4.6336,0;6.0707,2.4902,0;13.1464,5.3038,0;8.3855,10.2763,0;7.7153,9.5341,0;9.3438,5.369,0;7.8594,6.7093,0;8.6016,6.0392,0;9.0556,11.0185,0;10.6189,3.0508,0;10.5573,5.6206,0;5.6327,8.7198,0;.5008,1.5426,0;17.8406,2.1594,0;5.7048,7.3075,0;10.086,4.6988,0;9.2717,6.7814,0;7.0451,8.7919,0;7.1172,7.3795,0;6.3749,8.0497,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;17.3833,-.5347,0;18.3618,-.3283,0;17.9758,-.9207,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;15.6362,.8917,0;16.1348,.0248,0;15.4521,.2089,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;21.264,.4697,0;21.3717,1.4638,0;21.815,.9129,0;10.0969,11.4256,0;9.3547,12.0958,0;10.0609,12.1318,0;8.6485,12.0598,0;7.9783,11.3176,0;7.9423,12.0237,0;9.4628,9.9772,0;10.1329,10.7194,0;10.1689,10.0132,0;-1.412,.7848,0;-1.1034,1.736,0;19.2756,.6851,0;19.3834,1.6793,0;2.4186,.7837,0;2.1109,1.7352,0;16.4503,2.9942,0;15.7801,2.252,0;9.0791,2.9375,0;8.7714,3.889,0;11.2549,7.6854,0;10.5487,7.6494,0;-2.0546,2.0446,0;-2.3632,1.0935,0;20.3775,1.5716,0;20.2698,.5774,0;3.0624,2.0429,0;3.3701,1.0914,0;15.7081,3.6644,0;15.0379,2.9222,0;8.1276,2.6298,0;7.8199,3.5813,0;11.3269,6.273,0;11.9971,7.0152,0;4.0139,2.3506,0;4.3216,1.3991,0;14.9659,4.3345,0;14.2957,3.5923,0;7.1761,2.3222,0;6.8684,3.2736,0;12.0691,5.6028,0;12.7393,6.345,0;4.9654,2.6583,0;5.2731,1.7068,0;14.2237,5.0047,0;13.5535,4.2625,0;6.2246,2.0145,0;5.9169,2.966,0;12.8113,4.9327,0;13.4815,5.6749,0;8.7566,9.9412,0;8.0144,10.6114,0;7.3442,9.8692,0;8.0864,9.199,0;9.0087,4.9979,0;9.6789,5.7401,0;8.1944,7.0804,0;7.5243,6.3382,0;8.2665,5.668,0;5.2158,7.4121,0;
Duplicates	ChEBI183613_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183613_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183613_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183613_s0.sdf