CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180017 (95931)

Formula C₁₂H₂₂O₃

MW 214.3

InChIKey MEUNNLKXZZWRAR-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 12

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.7403

PSA 57.53

MR 62.2576

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.76971

PM7_Total_Energy_ev -2657.75764

PM7_Electronic_Energy_ev -15339.15713

PM7_Dipole_Debye 2.59612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.895

PM7_LUMO_Energy_ev 0.777

PM7_COSMO_Area_square_ang 293.45

PM7_COSMO_Volue_cubic_ang 298.26

PM7_Electron_Affinity_ev -0.777

PM7_Ionization_Energy_ev 9.895

PM7_Energy_Gap_ev 10.672

PM7_Global_Hardness_ev 5.336

PM7_Global_Softness_ev 0.1874062968515742

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.334

PM7_Electrophilicity_ev 1.947571308095952

OPENEYE_Name (~{E})-12-hydroxydodec-10-enoic acid

SMILES C(=CCO)CCCCCCCCC(=O)O

Canonical_SMILES OC/C=C/CCCCCCCCC(=O)O

InChI 1/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,13H,1-6,8,10-11H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,13H,1-6,8,10-11H2,(H,14,15)/b9-7+

AuxInfo 1/1/N:9,11,7,12,4,10,1,8,2,6,5,3,15,13,14/E:(14,15)/F:9,11,7,12,4,10,1,8,2,6,5,3,15,14,13/rA:37nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s6;s7;s8;s9;s10s11;d3;s3;s5;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;/rC:;-.5,-.866,0;-4.5,7.7942,0;-.5,.866,0;0,-1.7321,0;-4,6.9282,0;-1,1.7321,0;-3.5,6.0622,0;-1.5,2.5981,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;-4,8.6603,0;-5.5,7.7942,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.75,8.2272,0;1,-2.5981,0;

Duplicates ChEBI180017

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180017.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180017.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180017.sdf

Formula	C₁₂H₂₂O₃
MW	214.3
InChIKey	MEUNNLKXZZWRAR-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	12
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.7403
PSA	57.53
MR	62.2576
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.76971
PM7_Total_Energy_ev	-2657.75764
PM7_Electronic_Energy_ev	-15339.15713
PM7_Dipole_Debye	2.59612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.895
PM7_LUMO_Energy_ev	0.777
PM7_COSMO_Area_square_ang	293.45
PM7_COSMO_Volue_cubic_ang	298.26
PM7_Electron_Affinity_ev	-0.777
PM7_Ionization_Energy_ev	9.895
PM7_Energy_Gap_ev	10.672
PM7_Global_Hardness_ev	5.336
PM7_Global_Softness_ev	0.1874062968515742
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.334
PM7_Electrophilicity_ev	1.947571308095952
OPENEYE_Name	(~{E})-12-hydroxydodec-10-enoic acid
SMILES	C(=CCO)CCCCCCCCC(=O)O
Canonical_SMILES	OC/C=C/CCCCCCCCC(=O)O
InChI	1/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,13H,1-6,8,10-11H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,13H,1-6,8,10-11H2,(H,14,15)/b9-7+
AuxInfo	1/1/N:9,11,7,12,4,10,1,8,2,6,5,3,15,13,14/E:(14,15)/F:9,11,7,12,4,10,1,8,2,6,5,3,15,14,13/rA:37nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s6;s7;s8;s9;s10s11;d3;s3;s5;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;/rC:;-.5,-.866,0;-4.5,7.7942,0;-.5,.866,0;0,-1.7321,0;-4,6.9282,0;-1,1.7321,0;-3.5,6.0622,0;-1.5,2.5981,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;-4,8.6603,0;-5.5,7.7942,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.75,8.2272,0;1,-2.5981,0;
Duplicates	ChEBI180017
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180017.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180017.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180017.sdf