CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189592 (103781)

Formula C₄₀H₇₄O₅

MW 635.02

InChIKey WOCCJJHVTTYCRI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 38

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 13.75

logP 11.8988

PSA 72.83

MR 197.178

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.38396

PM7_Total_Energy_ev -7392.04127

PM7_Electronic_Energy_ev -86770.42986

PM7_Dipole_Debye 4.93404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.665

PM7_LUMO_Energy_ev 0.886

PM7_COSMO_Area_square_ang 717.46

PM7_COSMO_Volue_cubic_ang 967.71

PM7_Electron_Affinity_ev -0.886

PM7_Ionization_Energy_ev 9.665

PM7_Energy_Gap_ev 10.551

PM7_Global_Hardness_ev 5.2755

PM7_Global_Softness_ev 0.18955549237039143

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -1.318875

PM7_Electrophilicity_ev 1.8261501516443939

OPENEYE_Name [(1~{S})-1-[[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxymethyl]-2-hydroxy-ethyl] icosanoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CC/C=CCCCC)CO

InChI 1/C40H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10,12,16,18,38,41H,3-9,11,13-15,17,19-37H2,1-2H3

InChI_3D 1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10,12,16,18,38,41H,3-9,11,13-15,17,19-37H2,1-2H3/b12-10-,18-16-/t38-/m0/s1

AuxInfo 1/0/N:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,35,4,37,36,34,11,32,17,30,21,28,25,26,22,23,18,19,12,13,38,39,40,5,6,43,41,42,44,45/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d5;d6;s38;s5s39;s6s40;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;10.866,3.2321,0;1.5,-4.3301,0;10.866,22.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;10.866,4.2321,0;1,-3.4641,0;10.866,21.2321,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;10.866,5.2321,0;10.866,20.2321,0;2.5,2.5981,0;4.5,2.5981,0;10.866,6.2321,0;10.866,19.2321,0;3.5,2.5981,0;10.866,7.2321,0;10.866,18.2321,0;10.866,8.2321,0;10.866,17.2321,0;10.866,9.2321,0;10.866,16.2321,0;10.866,10.2321,0;10.866,15.2321,0;10.866,11.2321,0;10.866,14.2321,0;10.866,12.2321,0;10.866,13.2321,0;11,1.7321,0;9,1.7321,0;10,1.7321,0;8,3.4641,0;11.7321,2.7321,0;12,1.7321,0;8,1.7321,0;10,2.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;11.366,22.2321,0;10.366,22.2321,0;10.866,22.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;11.366,4.2321,0;10.366,4.2321,0;1.433,-3.2141,0;.567,-3.7141,0;10.366,21.2321,0;11.366,21.2321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;11.366,5.2321,0;10.366,5.2321,0;10.366,20.2321,0;11.366,20.2321,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;11.366,6.2321,0;10.366,6.2321,0;10.366,19.2321,0;11.366,19.2321,0;3.5,2.0981,0;3.5,3.0981,0;11.366,7.2321,0;10.366,7.2321,0;10.366,18.2321,0;11.366,18.2321,0;11.366,8.2321,0;10.366,8.2321,0;10.366,17.2321,0;11.366,17.2321,0;11.366,9.2321,0;10.366,9.2321,0;10.366,16.2321,0;11.366,16.2321,0;11.366,10.2321,0;10.366,10.2321,0;10.366,15.2321,0;11.366,15.2321,0;11.366,11.2321,0;10.366,11.2321,0;10.366,14.2321,0;11.366,14.2321,0;11.366,12.2321,0;10.366,12.2321,0;10.366,13.2321,0;11.366,13.2321,0;11,1.2321,0;11,2.2321,0;9,2.2321,0;9,1.2321,0;10,1.2321,0;12.25,1.299,0;

Duplicates ChEBI189592

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189592.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189592.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189592.sdf

Formula	C₄₀H₇₄O₅
MW	635.02
InChIKey	WOCCJJHVTTYCRI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	38
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	13.75
logP	11.8988
PSA	72.83
MR	197.178
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.38396
PM7_Total_Energy_ev	-7392.04127
PM7_Electronic_Energy_ev	-86770.42986
PM7_Dipole_Debye	4.93404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.665
PM7_LUMO_Energy_ev	0.886
PM7_COSMO_Area_square_ang	717.46
PM7_COSMO_Volue_cubic_ang	967.71
PM7_Electron_Affinity_ev	-0.886
PM7_Ionization_Energy_ev	9.665
PM7_Energy_Gap_ev	10.551
PM7_Global_Hardness_ev	5.2755
PM7_Global_Softness_ev	0.18955549237039143
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-1.318875
PM7_Electrophilicity_ev	1.8261501516443939
OPENEYE_Name	[(1~{S})-1-[[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxymethyl]-2-hydroxy-ethyl] icosanoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CC/C=CCCCC)CO
InChI	1/C40H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10,12,16,18,38,41H,3-9,11,13-15,17,19-37H2,1-2H3
InChI_3D	1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10,12,16,18,38,41H,3-9,11,13-15,17,19-37H2,1-2H3/b12-10-,18-16-/t38-/m0/s1
AuxInfo	1/0/N:8,7,15,14,20,16,24,10,27,3,29,1,31,9,33,2,35,4,37,36,34,11,32,17,30,21,28,25,26,22,23,18,19,12,13,38,39,40,5,6,43,41,42,44,45/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s22;s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d5;d6;s38;s5s39;s6s40;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;10.866,3.2321,0;1.5,-4.3301,0;10.866,22.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;10.866,4.2321,0;1,-3.4641,0;10.866,21.2321,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;10.866,5.2321,0;10.866,20.2321,0;2.5,2.5981,0;4.5,2.5981,0;10.866,6.2321,0;10.866,19.2321,0;3.5,2.5981,0;10.866,7.2321,0;10.866,18.2321,0;10.866,8.2321,0;10.866,17.2321,0;10.866,9.2321,0;10.866,16.2321,0;10.866,10.2321,0;10.866,15.2321,0;10.866,11.2321,0;10.866,14.2321,0;10.866,12.2321,0;10.866,13.2321,0;11,1.7321,0;9,1.7321,0;10,1.7321,0;8,3.4641,0;11.7321,2.7321,0;12,1.7321,0;8,1.7321,0;10,2.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;11.366,22.2321,0;10.366,22.2321,0;10.866,22.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;11.366,4.2321,0;10.366,4.2321,0;1.433,-3.2141,0;.567,-3.7141,0;10.366,21.2321,0;11.366,21.2321,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;11.366,5.2321,0;10.366,5.2321,0;10.366,20.2321,0;11.366,20.2321,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;11.366,6.2321,0;10.366,6.2321,0;10.366,19.2321,0;11.366,19.2321,0;3.5,2.0981,0;3.5,3.0981,0;11.366,7.2321,0;10.366,7.2321,0;10.366,18.2321,0;11.366,18.2321,0;11.366,8.2321,0;10.366,8.2321,0;10.366,17.2321,0;11.366,17.2321,0;11.366,9.2321,0;10.366,9.2321,0;10.366,16.2321,0;11.366,16.2321,0;11.366,10.2321,0;10.366,10.2321,0;10.366,15.2321,0;11.366,15.2321,0;11.366,11.2321,0;10.366,11.2321,0;10.366,14.2321,0;11.366,14.2321,0;11.366,12.2321,0;10.366,12.2321,0;10.366,13.2321,0;11.366,13.2321,0;11,1.2321,0;11,2.2321,0;9,2.2321,0;9,1.2321,0;10,1.2321,0;12.25,1.299,0;
Duplicates	ChEBI189592
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189592.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189592.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189592.sdf