CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191297 (105134)

Formula C₄₀H₇₂O₅

MW 633.01

InChIKey NODXHXGVYXQOBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 37

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 13.09

logP 11.6748

PSA 72.83

MR 196.704

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.46528

PM7_Total_Energy_ev -7364.18967

PM7_Electronic_Energy_ev -93832.84744

PM7_Dipole_Debye 4.70011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.693

PM7_LUMO_Energy_ev 0.874

PM7_COSMO_Area_square_ang 628.8

PM7_COSMO_Volue_cubic_ang 977.09

PM7_Electron_Affinity_ev -0.874

PM7_Ionization_Energy_ev 9.693

PM7_Energy_Gap_ev 10.567

PM7_Global_Hardness_ev 5.2835

PM7_Global_Softness_ev 0.18926847733509983

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -1.320875

PM7_Electrophilicity_ev 1.8400388236964134

OPENEYE_Name [(1~{S})-1-(heptadecanoyloxymethyl)-2-hydroxy-ethyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate

SMILES C(=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC)CC=CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO

InChI 1/C40H72O5/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/h11,13,17,19,21,23,38,41H,3-10,12,14-16,18,20,22,24-37H2,1-2H3

InChI_3D 1S/C40H72O5/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/h11,13,17,19,21,23,38,41H,3-10,12,14-16,18,20,22,24-37H2,1-2H3/b13-11-,19-17-,23-21-/t38-/m0/s1

AuxInfo 1/0/N:9,10,17,18,23,24,19,28,13,30,5,32,3,34,11,36,1,37,2,12,4,35,6,33,14,31,20,29,25,26,27,21,22,15,16,38,39,40,7,8,43,41,42,44,45/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21;s22s25;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d7;d8;s38;s7s39;s8s40;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-10.634,1.634,0;-10,-1.7321,0;4.5,2.5981,0;-10.634,17.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-10.634,2.634,0;-9,-1.7321,0;3.5,2.5981,0;-10.634,16.634,0;1.5,2.5981,0;-5,-1.7321,0;-10.634,3.634,0;-8,-1.7321,0;2.5,2.5981,0;-10.634,15.634,0;-6,-1.7321,0;-10.634,4.634,0;-7,-1.7321,0;-10.634,14.634,0;-10.634,5.634,0;-10.634,13.634,0;-10.634,6.634,0;-10.634,12.634,0;-10.634,7.634,0;-10.634,11.634,0;-10.634,8.634,0;-10.634,10.634,0;-10.634,9.634,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-9.7679,1.134,0;-10.5,-2.5981,0;-11.5,-2.866,0;-11.5,1.134,0;-10.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-10.134,17.634,0;-11.134,17.634,0;-10.634,18.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-10.134,2.634,0;-11.134,2.634,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11.134,16.634,0;-10.134,16.634,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-10.134,3.634,0;-11.134,3.634,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11.134,15.634,0;-10.134,15.634,0;-6,-1.2321,0;-6,-2.2321,0;-10.134,4.634,0;-11.134,4.634,0;-7,-2.2321,0;-7,-1.2321,0;-11.134,14.634,0;-10.134,14.634,0;-10.134,5.634,0;-11.134,5.634,0;-11.134,13.634,0;-10.134,13.634,0;-10.134,6.634,0;-11.134,6.634,0;-11.134,12.634,0;-10.134,12.634,0;-10.134,7.634,0;-11.134,7.634,0;-11.134,11.634,0;-10.134,11.634,0;-10.134,8.634,0;-11.134,8.634,0;-11.134,10.634,0;-10.134,10.634,0;-10.134,9.634,0;-11.134,9.634,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-11.933,-3.116,0;

Duplicates ChEBI191297

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191297.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191297.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191297.sdf

Formula	C₄₀H₇₂O₅
MW	633.01
InChIKey	NODXHXGVYXQOBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	37
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	13.09
logP	11.6748
PSA	72.83
MR	196.704
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.46528
PM7_Total_Energy_ev	-7364.18967
PM7_Electronic_Energy_ev	-93832.84744
PM7_Dipole_Debye	4.70011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.693
PM7_LUMO_Energy_ev	0.874
PM7_COSMO_Area_square_ang	628.8
PM7_COSMO_Volue_cubic_ang	977.09
PM7_Electron_Affinity_ev	-0.874
PM7_Ionization_Energy_ev	9.693
PM7_Energy_Gap_ev	10.567
PM7_Global_Hardness_ev	5.2835
PM7_Global_Softness_ev	0.18926847733509983
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-1.320875
PM7_Electrophilicity_ev	1.8400388236964134
OPENEYE_Name	[(1~{S})-1-(heptadecanoyloxymethyl)-2-hydroxy-ethyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILES	C(=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC)CC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C40H72O5/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/h11,13,17,19,21,23,38,41H,3-10,12,14-16,18,20,22,24-37H2,1-2H3
InChI_3D	1S/C40H72O5/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/h11,13,17,19,21,23,38,41H,3-10,12,14-16,18,20,22,24-37H2,1-2H3/b13-11-,19-17-,23-21-/t38-/m0/s1
AuxInfo	1/0/N:9,10,17,18,23,24,19,28,13,30,5,32,3,34,11,36,1,37,2,12,4,35,6,33,14,31,20,29,25,26,27,21,22,15,16,38,39,40,7,8,43,41,42,44,45/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21;s22s25;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d7;d8;s38;s7s39;s8s40;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-10.634,1.634,0;-10,-1.7321,0;4.5,2.5981,0;-10.634,17.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-10.634,2.634,0;-9,-1.7321,0;3.5,2.5981,0;-10.634,16.634,0;1.5,2.5981,0;-5,-1.7321,0;-10.634,3.634,0;-8,-1.7321,0;2.5,2.5981,0;-10.634,15.634,0;-6,-1.7321,0;-10.634,4.634,0;-7,-1.7321,0;-10.634,14.634,0;-10.634,5.634,0;-10.634,13.634,0;-10.634,6.634,0;-10.634,12.634,0;-10.634,7.634,0;-10.634,11.634,0;-10.634,8.634,0;-10.634,10.634,0;-10.634,9.634,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-9.7679,1.134,0;-10.5,-2.5981,0;-11.5,-2.866,0;-11.5,1.134,0;-10.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-10.134,17.634,0;-11.134,17.634,0;-10.634,18.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-10.134,2.634,0;-11.134,2.634,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11.134,16.634,0;-10.134,16.634,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-10.134,3.634,0;-11.134,3.634,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11.134,15.634,0;-10.134,15.634,0;-6,-1.2321,0;-6,-2.2321,0;-10.134,4.634,0;-11.134,4.634,0;-7,-2.2321,0;-7,-1.2321,0;-11.134,14.634,0;-10.134,14.634,0;-10.134,5.634,0;-11.134,5.634,0;-11.134,13.634,0;-10.134,13.634,0;-10.134,6.634,0;-11.134,6.634,0;-11.134,12.634,0;-10.134,12.634,0;-10.134,7.634,0;-11.134,7.634,0;-11.134,11.634,0;-10.134,11.634,0;-10.134,8.634,0;-11.134,8.634,0;-11.134,10.634,0;-10.134,10.634,0;-10.134,9.634,0;-11.134,9.634,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-11.933,-3.116,0;
Duplicates	ChEBI191297
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191297.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191297.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191297.sdf