CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187093_s0 (101543)

Formula C₁₈H₃₄O₅

MW 330.46

InChIKey ZGSOWLLPRXIOOF-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 19

Unbranched_Chain 10

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.0209

PSA 97.99

MR 93.4232

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.18121

PM7_Total_Energy_ev -4148.03438

PM7_Electronic_Energy_ev -34467.80085

PM7_Dipole_Debye 3.78709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev 0.901

PM7_COSMO_Area_square_ang 361.24

PM7_COSMO_Volue_cubic_ang 458

PM7_Electron_Affinity_ev -0.901

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 10.539

PM7_Global_Hardness_ev 5.2695

PM7_Global_Softness_ev 0.18977132555270898

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -1.317375

PM7_Electrophilicity_ev 1.8107782759275073

OPENEYE_Name (~{E},12~{S},13~{S},15~{S})-12,13,15-trihydroxyoctadec-9-enoic acid

SMILES C(=CCC(C(CC(CCC)O)O)O)CCCCCCCC(=O)O

Canonical_SMILES CCC[C@@H](C[C@@H]([C@H](C/C=C/CCCCCCCC(=O)O)O)O)O

InChI 1/C18H34O5/c1-2-11-15(19)14-17(21)16(20)12-9-7-5-3-4-6-8-10-13-18(22)23/h7,9,15-17,19-21H,2-6,8,10-14H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H34O5/c1-2-11-15(19)14-17(21)16(20)12-9-7-5-3-4-6-8-10-13-18(22)23/h7,9,15-17,19-21H,2-6,8,10-14H2,1H3,(H,22,23)/b9-7+/t15-,16-,17-/m0/s1

AuxInfo 1/1/N:4,8,9,11,5,13,1,12,2,10,14,6,7,15,17,16,18,3,22,21,23,19,20/E:(22,23)/F:4,8,9,11,5,13,1,12,2,10,14,6,7,15,17,16,18,3,22,21,23,20,19/rA:57cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s7;s9;s10;s11s12;s8;;s6;s14s15;s15s16;d3;s3;s16;s17;s18;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;-6.5,-.866,0;-4.5,-.866,0;-2.5,-.866,0;-5.5,-.866,0;-3.5,-.866,0;-3.5,7.7942,0;-5,6.9282,0;-2.5,.134,0;-5.5,-1.866,0;-3.5,-1.866,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-6.5,-.366,0;-6.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-2.5,-1.366,0;-5.5,-.366,0;-3.5,-.366,0;-5.25,7.3612,0;-2.067,.384,0;-5.933,-2.116,0;-3.933,-2.116,0;

Duplicates ChEBI187093_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187093_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187093_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187093_s0.sdf

Formula	C₁₈H₃₄O₅
MW	330.46
InChIKey	ZGSOWLLPRXIOOF-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	19
Unbranched_Chain	10
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.0209
PSA	97.99
MR	93.4232
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.18121
PM7_Total_Energy_ev	-4148.03438
PM7_Electronic_Energy_ev	-34467.80085
PM7_Dipole_Debye	3.78709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	0.901
PM7_COSMO_Area_square_ang	361.24
PM7_COSMO_Volue_cubic_ang	458
PM7_Electron_Affinity_ev	-0.901
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	10.539
PM7_Global_Hardness_ev	5.2695
PM7_Global_Softness_ev	0.18977132555270898
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-1.317375
PM7_Electrophilicity_ev	1.8107782759275073
OPENEYE_Name	(~{E},12~{S},13~{S},15~{S})-12,13,15-trihydroxyoctadec-9-enoic acid
SMILES	C(=CCC(C(CC(CCC)O)O)O)CCCCCCCC(=O)O
Canonical_SMILES	CCC[C@@H](C[C@@H]([C@H](C/C=C/CCCCCCCC(=O)O)O)O)O
InChI	1/C18H34O5/c1-2-11-15(19)14-17(21)16(20)12-9-7-5-3-4-6-8-10-13-18(22)23/h7,9,15-17,19-21H,2-6,8,10-14H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H34O5/c1-2-11-15(19)14-17(21)16(20)12-9-7-5-3-4-6-8-10-13-18(22)23/h7,9,15-17,19-21H,2-6,8,10-14H2,1H3,(H,22,23)/b9-7+/t15-,16-,17-/m0/s1
AuxInfo	1/1/N:4,8,9,11,5,13,1,12,2,10,14,6,7,15,17,16,18,3,22,21,23,19,20/E:(22,23)/F:4,8,9,11,5,13,1,12,2,10,14,6,7,15,17,16,18,3,22,21,23,20,19/rA:57cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s7;s9;s10;s11s12;s8;;s6;s14s15;s15s16;d3;s3;s16;s17;s18;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-3,5.1962,0;-1.5,2.5981,0;-2.5,4.3301,0;-2,3.4641,0;-6.5,-.866,0;-4.5,-.866,0;-2.5,-.866,0;-5.5,-.866,0;-3.5,-.866,0;-3.5,7.7942,0;-5,6.9282,0;-2.5,.134,0;-5.5,-1.866,0;-3.5,-1.866,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-6.5,-.366,0;-6.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-2.5,-1.366,0;-5.5,-.366,0;-3.5,-.366,0;-5.25,7.3612,0;-2.067,.384,0;-5.933,-2.116,0;-3.933,-2.116,0;
Duplicates	ChEBI187093_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187093_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187093_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187093_s0.sdf