CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180190 (96093)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey KGQONBKICZUGHP-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 5.5164

PSA 37.3

MR 88.9898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.92333

PM7_Total_Energy_ev -3206.86588

PM7_Electronic_Energy_ev -25023.30388

PM7_Dipole_Debye 1.52663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev 0.78

PM7_COSMO_Area_square_ang 336.54

PM7_COSMO_Volue_cubic_ang 416.42

PM7_Electron_Affinity_ev -0.78

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 10.362

PM7_Global_Hardness_ev 5.181

PM7_Global_Softness_ev 0.19301293186643506

PM7_Chemical_Potential_ev -4.401

PM7_Electronigativity_ev 4.401

PM7_Back_Donation_Energy_ev -1.29525

PM7_Electrophilicity_ev 1.8692145338737696

OPENEYE_Name (6~{Z},9~{Z},12~{Z})-16-methylheptadeca-6,9,12-trienoic acid

SMILES C(=CCC=CCCC(C)C)CC=CCCCCC(=O)O

Canonical_SMILES CC(CC/C=CC/C=CC/C=CCCCCC(=O)O)C

InChI 1/C18H30O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5-6,8-9,11,17H,4,7,10,12-16H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H30O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5-6,8-9,11,17H,4,7,10,12-16H2,1-2H3,(H,19,20)/b5-3-,8-6-,11-9-

AuxInfo 1/1/N:8,9,1,10,2,3,11,5,4,12,6,15,13,17,16,14,18,7,19,20/E:(1,2)(19,20)/F:8,9,1,10,2,3,11,5,4,12,6,15,13,17,16,14,18,7,20,19/E:(1,2)/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5;s6;s7;s12;s13;s14s15;s8s9s16;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-3,6.9282,0;-3,-2.4641,0;-4,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2.5,6.0622,0;-1.5,4.3301,0;-2,-3.4641,0;-2,5.1962,0;-3,-3.4641,0;-2.5,7.7942,0;-4,6.9282,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2.5,-2.4641,0;-3.5,-2.4641,0;-3,-1.9641,0;-4,-2.9641,0;-4,-3.9641,0;-4.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;-3,-3.9641,0;-4.25,7.3612,0;

Duplicates ChEBI180190

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180190.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180190.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180190.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	KGQONBKICZUGHP-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	5.5164
PSA	37.3
MR	88.9898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.92333
PM7_Total_Energy_ev	-3206.86588
PM7_Electronic_Energy_ev	-25023.30388
PM7_Dipole_Debye	1.52663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	0.78
PM7_COSMO_Area_square_ang	336.54
PM7_COSMO_Volue_cubic_ang	416.42
PM7_Electron_Affinity_ev	-0.78
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	10.362
PM7_Global_Hardness_ev	5.181
PM7_Global_Softness_ev	0.19301293186643506
PM7_Chemical_Potential_ev	-4.401
PM7_Electronigativity_ev	4.401
PM7_Back_Donation_Energy_ev	-1.29525
PM7_Electrophilicity_ev	1.8692145338737696
OPENEYE_Name	(6~{Z},9~{Z},12~{Z})-16-methylheptadeca-6,9,12-trienoic acid
SMILES	C(=CCC=CCCC(C)C)CC=CCCCCC(=O)O
Canonical_SMILES	CC(CC/C=CC/C=CC/C=CCCCCC(=O)O)C
InChI	1/C18H30O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5-6,8-9,11,17H,4,7,10,12-16H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H30O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h3,5-6,8-9,11,17H,4,7,10,12-16H2,1-2H3,(H,19,20)/b5-3-,8-6-,11-9-
AuxInfo	1/1/N:8,9,1,10,2,3,11,5,4,12,6,15,13,17,16,14,18,7,19,20/E:(1,2)(19,20)/F:8,9,1,10,2,3,11,5,4,12,6,15,13,17,16,14,18,7,20,19/E:(1,2)/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5;s6;s7;s12;s13;s14s15;s8s9s16;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-3,6.9282,0;-3,-2.4641,0;-4,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2.5,6.0622,0;-1.5,4.3301,0;-2,-3.4641,0;-2,5.1962,0;-3,-3.4641,0;-2.5,7.7942,0;-4,6.9282,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2.5,-2.4641,0;-3.5,-2.4641,0;-3,-1.9641,0;-4,-2.9641,0;-4,-3.9641,0;-4.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;-3,-3.9641,0;-4.25,7.3612,0;
Duplicates	ChEBI180190
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180190.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180190.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180190.sdf