CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194565_s0 (107736)

Formula C₃₁H₅₈NO₁₀P

MW 635.77

InChIKey YCUCDGWRMUWTRU-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 101

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.28

logP 6.5736

PSA 155.47

MR 169.369

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -550.81368

PM7_Total_Energy_ev -7909.23328

PM7_Electronic_Energy_ev -93891.86396

PM7_Dipole_Debye 17.44694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.157

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 559.2

PM7_COSMO_Volue_cubic_ang 849.3

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 8.157

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -4.403

PM7_Electronigativity_ev 4.403

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 2.582100293020778

OPENEYE_Name [(2~{R})-2-(4-carboxybutanoyloxy)-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)O)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C31H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(35)39-26-28(42-31(36)23-20-21-29(33)34)27-41-43(37,38)40-25-24-32(2,3)4/h12-13,28H,5-11,14-27H2,1-4H3,(H-,33,34,37,38)/f/h33H

InChI_3D 1S/C31H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(35)39-26-28(42-31(36)23-20-21-29(33)34)27-41-43(37,38)40-25-24-32(2,3)4/h12-13,28H,5-11,14-27H2,1-4H3,(H-,33,34,37,38)/p+1/b13-12-/t28-/m1/s1

AuxInfo 1/2/N:6,7,8,9,15,20,24,26,22,17,11,2,1,10,16,21,25,23,19,18,12,13,14,27,28,29,30,31,3,4,5,32,34,38,35,36,33,37,39,41,42,40,43/E:(2,3,4)(33,34)(37,38)/F:6,7,8,9,15,20,24,26,22,17,11,2,1,10,16,21,25,23,19,18,12,13,14,27,28,29,30,31,3,4,5,32,38,34,35,36,33,37,39,41,42,40,43/E:(2,3,4)(37,38)/CRV:32+1,37-1/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12s14;s13;s15;s16;s17;s19;s20;s21s23;s22s24;;s27;;;s29s30;s7s8s9s27;;d3;d4;d5;;s3;s4s29;s5s31;s28;s30;s33d37s41s42;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;s38;/rC:;-.5,-.866,0;-10.3301,5.1603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-10,15.5885,0;-8.634,15.2224,0;-10.366,14.2224,0;-.5,.866,0;-1.5,-.866,0;-9.4641,5.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-8.5981,6.1603,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-9,13.8564,0;-8.5,12.9904,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-9.5,14.7224,0;-8.366,10.7583,0;-11.1961,5.6603,0;-3.5,7.7942,0;-6,6.6603,0;-6.634,11.7583,0;-10.3301,4.1603,0;-5,6.9282,0;-6.866,8.1603,0;-8,12.1244,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-10.433,15.3385,0;-9.567,15.8385,0;-10.25,16.0215,0;-8.884,15.6554,0;-8.384,14.7894,0;-8.201,15.4724,0;-10.116,13.7894,0;-10.616,14.6554,0;-10.799,13.9724,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-9.7141,6.0933,0;-9.2141,5.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-8.8481,6.5933,0;-8.3481,5.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-9.433,13.6064,0;-8.567,14.1064,0;-8.067,13.2404,0;-8.933,12.7404,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-10.7631,3.9103,0;

Duplicates ChEBI194565_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194565_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194565_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194565_s0.sdf

Formula	C₃₁H₅₈NO₁₀P
MW	635.77
InChIKey	YCUCDGWRMUWTRU-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	101
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.28
logP	6.5736
PSA	155.47
MR	169.369
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-550.81368
PM7_Total_Energy_ev	-7909.23328
PM7_Electronic_Energy_ev	-93891.86396
PM7_Dipole_Debye	17.44694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.157
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	559.2
PM7_COSMO_Volue_cubic_ang	849.3
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	8.157
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-4.403
PM7_Electronigativity_ev	4.403
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	2.582100293020778
OPENEYE_Name	[(2~{R})-2-(4-carboxybutanoyloxy)-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C31H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(35)39-26-28(42-31(36)23-20-21-29(33)34)27-41-43(37,38)40-25-24-32(2,3)4/h12-13,28H,5-11,14-27H2,1-4H3,(H-,33,34,37,38)/f/h33H
InChI_3D	1S/C31H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(35)39-26-28(42-31(36)23-20-21-29(33)34)27-41-43(37,38)40-25-24-32(2,3)4/h12-13,28H,5-11,14-27H2,1-4H3,(H-,33,34,37,38)/p+1/b13-12-/t28-/m1/s1
AuxInfo	1/2/N:6,7,8,9,15,20,24,26,22,17,11,2,1,10,16,21,25,23,19,18,12,13,14,27,28,29,30,31,3,4,5,32,34,38,35,36,33,37,39,41,42,40,43/E:(2,3,4)(33,34)(37,38)/F:6,7,8,9,15,20,24,26,22,17,11,2,1,10,16,21,25,23,19,18,12,13,14,27,28,29,30,31,3,4,5,32,38,34,35,36,33,37,39,41,42,40,43/E:(2,3,4)(37,38)/CRV:32+1,37-1/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12s14;s13;s15;s16;s17;s19;s20;s21s23;s22s24;;s27;;;s29s30;s7s8s9s27;;d3;d4;d5;;s3;s4s29;s5s31;s28;s30;s33d37s41s42;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;s38;/rC:;-.5,-.866,0;-10.3301,5.1603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-10,15.5885,0;-8.634,15.2224,0;-10.366,14.2224,0;-.5,.866,0;-1.5,-.866,0;-9.4641,5.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-8.5981,6.1603,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-9,13.8564,0;-8.5,12.9904,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-9.5,14.7224,0;-8.366,10.7583,0;-11.1961,5.6603,0;-3.5,7.7942,0;-6,6.6603,0;-6.634,11.7583,0;-10.3301,4.1603,0;-5,6.9282,0;-6.866,8.1603,0;-8,12.1244,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-10.433,15.3385,0;-9.567,15.8385,0;-10.25,16.0215,0;-8.884,15.6554,0;-8.384,14.7894,0;-8.201,15.4724,0;-10.116,13.7894,0;-10.616,14.6554,0;-10.799,13.9724,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-9.7141,6.0933,0;-9.2141,5.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-8.8481,6.5933,0;-8.3481,5.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-9.433,13.6064,0;-8.567,14.1064,0;-8.067,13.2404,0;-8.933,12.7404,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-10.7631,3.9103,0;
Duplicates	ChEBI194565_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194565_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194565_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194565_s0.sdf