CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186652 (101157)

Formula C₃₃H₅₇O₁₁P

MW 660.78

InChIKey DSGSLCMHVQTQHF-FRXNUWGWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 101

Rotat_Bonds 36

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.45

logP 7.5288

PSA 183.54

MR 176.411

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -621.64564

PM7_Total_Energy_ev -8252.09426

PM7_Electronic_Energy_ev -96715.24065

PM7_Dipole_Debye 4.4771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 585.99

PM7_COSMO_Volue_cubic_ang 884.94

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -5.338

PM7_Electronigativity_ev 5.338

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 3.453847757575758

OPENEYE_Name (~{E})-12-[(1~{R})-1-[[(~{Z})-octadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethoxy]-4,12-dioxo-dodec-2-enoic acid

SMILES C(=CC(=O)O)C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C(=O)O)COP(=O)(O)O

InChI 1/C33H57O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-32(37)42-27-30(28-43-45(39,40)41)44-33(38)24-21-18-15-16-19-22-29(34)25-26-31(35)36/h9-10,25-26,30H,2-8,11-24,27-28H2,1H3,(H,35,36)(H2,39,40,41)/f/h35,39-40H

InChI_3D 1S/C33H57O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-32(37)42-27-30(28-43-45(39,40)41)44-33(38)24-21-18-15-16-19-22-29(34)25-26-31(35)36/h9-10,25-26,30H,2-8,11-24,27-28H2,1H3,(H,35,36)(H2,39,40,41)/b10-9-,26-25+/t30-/m1/s1

AuxInfo 1/1/N:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,12,13,14,1,2,31,32,5,33,6,7,8,34,35,39,36,37,38,40,41,42,44,43,45/E:(35,36)(39,40,41)/F:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,12,13,14,1,2,31,32,5,33,6,7,8,34,39,35,36,37,40,41,38,42,44,43,45/E:(39,40)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s27;s24s26;;;s31s32;d5;d6;d7;d8;;s6;;;s7s31;s8s33;s32;d38s40s41s44;s1;s2;s3;s4;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;s31;s32;s32;s33;s39;s40;s41;/rC:;-.5,-.866,0;-10.866,-8.768,0;-10,-9.268,0;-.5,.866,0;0,-1.7321,0;-10.866,-.768,0;-8.5,.866,0;-10,-17.268,0;-10.866,-7.768,0;-10,-10.268,0;-1.5,.866,0;-10.866,-1.768,0;-7.5,.866,0;-10,-16.268,0;-10.866,-6.768,0;-10,-11.268,0;-2.5,.866,0;-10.866,-2.768,0;-6.5,.866,0;-10,-15.268,0;-10.866,-5.768,0;-10,-12.268,0;-3.5,.866,0;-10.866,-3.768,0;-5.5,.866,0;-10,-14.268,0;-10.866,-4.768,0;-10,-13.268,0;-4.5,.866,0;-10,.732,0;-10,2.732,0;-10,1.732,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-10,5.732,0;-.5,-2.5981,0;-11,4.732,0;-9,4.732,0;-10,-.268,0;-9,1.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-11.299,-9.018,0;-9.567,-9.018,0;-10.5,-17.268,0;-9.5,-17.268,0;-10,-17.768,0;-10.366,-7.768,0;-11.366,-7.768,0;-10.5,-10.268,0;-9.5,-10.268,0;-1.5,1.366,0;-1.5,.366,0;-11.366,-1.768,0;-10.366,-1.768,0;-7.5,.366,0;-7.5,1.366,0;-9.5,-16.268,0;-10.5,-16.268,0;-10.366,-6.768,0;-11.366,-6.768,0;-10.5,-11.268,0;-9.5,-11.268,0;-2.5,1.366,0;-2.5,.366,0;-11.366,-2.768,0;-10.366,-2.768,0;-6.5,.366,0;-6.5,1.366,0;-9.5,-15.268,0;-10.5,-15.268,0;-10.366,-5.768,0;-11.366,-5.768,0;-10.5,-12.268,0;-9.5,-12.268,0;-3.5,1.366,0;-3.5,.366,0;-11.366,-3.768,0;-10.366,-3.768,0;-5.5,.366,0;-5.5,1.366,0;-9.5,-14.268,0;-10.5,-14.268,0;-10.366,-4.768,0;-11.366,-4.768,0;-10.5,-13.268,0;-9.5,-13.268,0;-4.5,1.366,0;-4.5,.366,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;-10.5,1.732,0;-.25,-3.0311,0;-11.25,5.1651,0;-8.75,4.299,0;

Duplicates ChEBI186652

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186652.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186652.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186652.sdf

Formula	C₃₃H₅₇O₁₁P
MW	660.78
InChIKey	DSGSLCMHVQTQHF-FRXNUWGWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	101
Rotat_Bonds	36
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.45
logP	7.5288
PSA	183.54
MR	176.411
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-621.64564
PM7_Total_Energy_ev	-8252.09426
PM7_Electronic_Energy_ev	-96715.24065
PM7_Dipole_Debye	4.4771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	585.99
PM7_COSMO_Volue_cubic_ang	884.94
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-5.338
PM7_Electronigativity_ev	5.338
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	3.453847757575758
OPENEYE_Name	(~{E})-12-[(1~{R})-1-[[(~{Z})-octadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethoxy]-4,12-dioxo-dodec-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C(=O)O)COP(=O)(O)O
InChI	1/C33H57O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-32(37)42-27-30(28-43-45(39,40)41)44-33(38)24-21-18-15-16-19-22-29(34)25-26-31(35)36/h9-10,25-26,30H,2-8,11-24,27-28H2,1H3,(H,35,36)(H2,39,40,41)/f/h35,39-40H
InChI_3D	1S/C33H57O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-32(37)42-27-30(28-43-45(39,40)41)44-33(38)24-21-18-15-16-19-22-29(34)25-26-31(35)36/h9-10,25-26,30H,2-8,11-24,27-28H2,1H3,(H,35,36)(H2,39,40,41)/b10-9-,26-25+/t30-/m1/s1
AuxInfo	1/1/N:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,12,13,14,1,2,31,32,5,33,6,7,8,34,35,39,36,37,38,40,41,42,44,43,45/E:(35,36)(39,40,41)/F:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,12,13,14,1,2,31,32,5,33,6,7,8,34,39,35,36,37,40,41,38,42,44,43,45/E:(39,40)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s27;s24s26;;;s31s32;d5;d6;d7;d8;;s6;;;s7s31;s8s33;s32;d38s40s41s44;s1;s2;s3;s4;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;s31;s32;s32;s33;s39;s40;s41;/rC:;-.5,-.866,0;-10.866,-8.768,0;-10,-9.268,0;-.5,.866,0;0,-1.7321,0;-10.866,-.768,0;-8.5,.866,0;-10,-17.268,0;-10.866,-7.768,0;-10,-10.268,0;-1.5,.866,0;-10.866,-1.768,0;-7.5,.866,0;-10,-16.268,0;-10.866,-6.768,0;-10,-11.268,0;-2.5,.866,0;-10.866,-2.768,0;-6.5,.866,0;-10,-15.268,0;-10.866,-5.768,0;-10,-12.268,0;-3.5,.866,0;-10.866,-3.768,0;-5.5,.866,0;-10,-14.268,0;-10.866,-4.768,0;-10,-13.268,0;-4.5,.866,0;-10,.732,0;-10,2.732,0;-10,1.732,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-10,5.732,0;-.5,-2.5981,0;-11,4.732,0;-9,4.732,0;-10,-.268,0;-9,1.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-11.299,-9.018,0;-9.567,-9.018,0;-10.5,-17.268,0;-9.5,-17.268,0;-10,-17.768,0;-10.366,-7.768,0;-11.366,-7.768,0;-10.5,-10.268,0;-9.5,-10.268,0;-1.5,1.366,0;-1.5,.366,0;-11.366,-1.768,0;-10.366,-1.768,0;-7.5,.366,0;-7.5,1.366,0;-9.5,-16.268,0;-10.5,-16.268,0;-10.366,-6.768,0;-11.366,-6.768,0;-10.5,-11.268,0;-9.5,-11.268,0;-2.5,1.366,0;-2.5,.366,0;-11.366,-2.768,0;-10.366,-2.768,0;-6.5,.366,0;-6.5,1.366,0;-9.5,-15.268,0;-10.5,-15.268,0;-10.366,-5.768,0;-11.366,-5.768,0;-10.5,-12.268,0;-9.5,-12.268,0;-3.5,1.366,0;-3.5,.366,0;-11.366,-3.768,0;-10.366,-3.768,0;-5.5,.366,0;-5.5,1.366,0;-9.5,-14.268,0;-10.5,-14.268,0;-10.366,-4.768,0;-11.366,-4.768,0;-10.5,-13.268,0;-9.5,-13.268,0;-4.5,1.366,0;-4.5,.366,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;-10.5,1.732,0;-.25,-3.0311,0;-11.25,5.1651,0;-8.75,4.299,0;
Duplicates	ChEBI186652
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186652.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186652.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186652.sdf