CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187667 (102076)

Formula C₃₃H₅₇O₁₀P

MW 644.78

InChIKey ABQNJNYAIISVFZ-ZEAXPUFNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 100

Rotat_Bonds 35

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.11

logP 7.6431

PSA 163.31

MR 174.839

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -564.90434

PM7_Total_Energy_ev -7956.1249

PM7_Electronic_Energy_ev -93409.18547

PM7_Dipole_Debye 2.86877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 583.61

PM7_COSMO_Volue_cubic_ang 874.27

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -5.311

PM7_Electronigativity_ev 5.311

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 3.366760682740511

OPENEYE_Name [(2~{R})-2-[(~{E})-9,12-dioxododec-10-enoyl]oxy-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate

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

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

InChI 1/C33H57O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(36)41-28-31(29-42-44(38,39)40)43-33(37)26-21-18-15-16-19-23-30(35)24-22-27-34/h9-10,22,24,27,31H,2-8,11-21,23,25-26,28-29H2,1H3,(H2,38,39,40)/f/h38-39H

InChI_3D 1S/C33H57O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(36)41-28-31(29-42-44(38,39)40)43-33(37)26-21-18-15-16-19-23-30(35)24-22-27-34/h9-10,22,24,27,31H,2-8,11-21,23,25-26,28-29H2,1H3,(H2,38,39,40)/b10-9-,24-22+/t31-/m1/s1

AuxInfo 1/1/N:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,1,12,2,13,14,5,31,32,6,33,7,8,34,35,36,37,38,39,40,41,43,42,44/E:(38,39,40)/F:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,1,12,2,13,14,5,31,32,6,33,7,8,34,35,36,37,39,40,38,41,43,42,44/E:(38,39)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s27;s24s26;;;s31s32;d5;d6;d7;d8;;;;s7s31;s8s33;s32;d38s39s40s43;s1;s2;s3;s4;s5;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;/rC:;-.5,-.866,0;1.6603,-14.6603,0;2.5263,-14.1603,0;-.5,.866,0;-1.5,-.866,0;-5.2679,-10.6603,0;-5.5,-7.7942,0;2.5263,-6.1603,0;.7942,-14.1603,0;2.5263,-13.1603,0;-2,-1.7321,0;-4.4019,-11.1603,0;-5,-6.9282,0;2.5263,-7.1603,0;-.0718,-13.6603,0;2.5263,-12.1603,0;-2.5,-2.5981,0;-3.5359,-11.6603,0;-4.5,-6.0622,0;2.5263,-8.1603,0;-.9378,-13.1603,0;2.5263,-11.1603,0;-3,-3.4641,0;-2.6699,-12.1603,0;-4,-5.1962,0;2.5263,-9.1603,0;-1.8038,-12.6603,0;2.5263,-10.1603,0;-3.5,-4.3301,0;-6.134,-9.1603,0;-7.866,-8.1603,0;-7,-8.6603,0;-1.5,.866,0;-2,0,0;-6.134,-11.1603,0;-5,-8.6603,0;-10.4641,-6.6603,0;-10.0981,-8.0263,0;-9.0981,-6.2942,0;-5.2679,-9.6603,0;-6.5,-7.7942,0;-8.732,-7.6603,0;-9.5981,-7.1603,0;.5,0,0;-.25,-1.299,0;1.6603,-15.1603,0;2.9593,-14.4103,0;-.25,1.299,0;2.0263,-6.1603,0;3.0263,-6.1603,0;2.5263,-5.6603,0;1.0442,-13.7272,0;.5442,-14.5933,0;2.0263,-13.1603,0;3.0263,-13.1603,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-4.6519,-11.5933,0;-4.1519,-10.7272,0;-4.567,-7.1782,0;-5.433,-6.6782,0;3.0263,-7.1603,0;2.0263,-7.1603,0;.1782,-13.2272,0;-.3218,-14.0933,0;2.0263,-12.1603,0;3.0263,-12.1603,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-3.7859,-12.0933,0;-3.2859,-11.2272,0;-4.067,-6.3122,0;-4.933,-5.8122,0;3.0263,-8.1603,0;2.0263,-8.1603,0;-.6878,-12.7272,0;-1.1878,-13.5933,0;2.0263,-11.1603,0;3.0263,-11.1603,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-2.9199,-12.5933,0;-2.4199,-11.7272,0;-3.567,-5.4462,0;-4.433,-4.9462,0;3.0263,-9.1603,0;2.0263,-9.1603,0;-1.5538,-12.2272,0;-2.0538,-13.0933,0;2.0263,-10.1603,0;3.0263,-10.1603,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-6.384,-9.5933,0;-5.884,-8.7272,0;-7.616,-7.7272,0;-8.116,-8.5933,0;-7.25,-9.0933,0;-10.5981,-8.0263,0;-8.5981,-6.2942,0;

Duplicates ChEBI187667

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187667.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187667.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187667.sdf

Formula	C₃₃H₅₇O₁₀P
MW	644.78
InChIKey	ABQNJNYAIISVFZ-ZEAXPUFNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	100
Rotat_Bonds	35
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.11
logP	7.6431
PSA	163.31
MR	174.839
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-564.90434
PM7_Total_Energy_ev	-7956.1249
PM7_Electronic_Energy_ev	-93409.18547
PM7_Dipole_Debye	2.86877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	583.61
PM7_COSMO_Volue_cubic_ang	874.27
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-5.311
PM7_Electronigativity_ev	5.311
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	3.366760682740511
OPENEYE_Name	[(2~{R})-2-[(~{E})-9,12-dioxododec-10-enoyl]oxy-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CC(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C=O)COP(=O)(O)O
InChI	1/C33H57O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(36)41-28-31(29-42-44(38,39)40)43-33(37)26-21-18-15-16-19-23-30(35)24-22-27-34/h9-10,22,24,27,31H,2-8,11-21,23,25-26,28-29H2,1H3,(H2,38,39,40)/f/h38-39H
InChI_3D	1S/C33H57O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(36)41-28-31(29-42-44(38,39)40)43-33(37)26-21-18-15-16-19-23-30(35)24-22-27-34/h9-10,22,24,27,31H,2-8,11-21,23,25-26,28-29H2,1H3,(H2,38,39,40)/b10-9-,24-22+/t31-/m1/s1
AuxInfo	1/1/N:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,1,12,2,13,14,5,31,32,6,33,7,8,34,35,36,37,38,39,40,41,43,42,44/E:(38,39,40)/F:9,15,21,27,29,23,17,11,4,3,10,16,22,28,30,24,25,26,18,19,20,1,12,2,13,14,5,31,32,6,33,7,8,34,35,36,37,39,40,38,41,43,42,44/E:(38,39)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s25;s23s27;s24s26;;;s31s32;d5;d6;d7;d8;;;;s7s31;s8s33;s32;d38s39s40s43;s1;s2;s3;s4;s5;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;/rC:;-.5,-.866,0;1.6603,-14.6603,0;2.5263,-14.1603,0;-.5,.866,0;-1.5,-.866,0;-5.2679,-10.6603,0;-5.5,-7.7942,0;2.5263,-6.1603,0;.7942,-14.1603,0;2.5263,-13.1603,0;-2,-1.7321,0;-4.4019,-11.1603,0;-5,-6.9282,0;2.5263,-7.1603,0;-.0718,-13.6603,0;2.5263,-12.1603,0;-2.5,-2.5981,0;-3.5359,-11.6603,0;-4.5,-6.0622,0;2.5263,-8.1603,0;-.9378,-13.1603,0;2.5263,-11.1603,0;-3,-3.4641,0;-2.6699,-12.1603,0;-4,-5.1962,0;2.5263,-9.1603,0;-1.8038,-12.6603,0;2.5263,-10.1603,0;-3.5,-4.3301,0;-6.134,-9.1603,0;-7.866,-8.1603,0;-7,-8.6603,0;-1.5,.866,0;-2,0,0;-6.134,-11.1603,0;-5,-8.6603,0;-10.4641,-6.6603,0;-10.0981,-8.0263,0;-9.0981,-6.2942,0;-5.2679,-9.6603,0;-6.5,-7.7942,0;-8.732,-7.6603,0;-9.5981,-7.1603,0;.5,0,0;-.25,-1.299,0;1.6603,-15.1603,0;2.9593,-14.4103,0;-.25,1.299,0;2.0263,-6.1603,0;3.0263,-6.1603,0;2.5263,-5.6603,0;1.0442,-13.7272,0;.5442,-14.5933,0;2.0263,-13.1603,0;3.0263,-13.1603,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-4.6519,-11.5933,0;-4.1519,-10.7272,0;-4.567,-7.1782,0;-5.433,-6.6782,0;3.0263,-7.1603,0;2.0263,-7.1603,0;.1782,-13.2272,0;-.3218,-14.0933,0;2.0263,-12.1603,0;3.0263,-12.1603,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-3.7859,-12.0933,0;-3.2859,-11.2272,0;-4.067,-6.3122,0;-4.933,-5.8122,0;3.0263,-8.1603,0;2.0263,-8.1603,0;-.6878,-12.7272,0;-1.1878,-13.5933,0;2.0263,-11.1603,0;3.0263,-11.1603,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-2.9199,-12.5933,0;-2.4199,-11.7272,0;-3.567,-5.4462,0;-4.433,-4.9462,0;3.0263,-9.1603,0;2.0263,-9.1603,0;-1.5538,-12.2272,0;-2.0538,-13.0933,0;2.0263,-10.1603,0;3.0263,-10.1603,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-6.384,-9.5933,0;-5.884,-8.7272,0;-7.616,-7.7272,0;-8.116,-8.5933,0;-7.25,-9.0933,0;-10.5981,-8.0263,0;-8.5981,-6.2942,0;
Duplicates	ChEBI187667
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187667.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187667.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187667.sdf