CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186833 (101318)

Formula C₉H₁₆O₂

MW 156.22

InChIKey GZECLTXOPLOEJY-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 4

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 1.22

logP 2.5976

PSA 37.3

MR 46.6748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.78483

PM7_Total_Energy_ev -1912.9572

PM7_Electronic_Energy_ev -10253.50626

PM7_Dipole_Debye 2.3734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev 0.885

PM7_COSMO_Area_square_ang 212.92

PM7_COSMO_Volue_cubic_ang 221.83

PM7_Electron_Affinity_ev -0.885

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 10.393

PM7_Global_Hardness_ev 5.1965

PM7_Global_Softness_ev 0.192437217357837

PM7_Chemical_Potential_ev -4.3115

PM7_Electronigativity_ev 4.3115

PM7_Back_Donation_Energy_ev -1.299125

PM7_Electrophilicity_ev 1.7886108197825459

OPENEYE_Name (~{E})-6-methyloct-5-enoic acid

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

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

InChI 1/C9H16O2/c1-3-8(2)6-4-5-7-9(10)11/h6H,3-5,7H2,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H16O2/c1-3-8(2)6-4-5-7-9(10)11/h6H,3-5,7H2,1-2H3,(H,10,11)/b8-6+

AuxInfo 1/1/N:5,4,7,6,9,1,8,2,3,10,11/E:(10,11)/F:5,4,7,6,9,1,8,2,3,11,10/rA:27nCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;;s2;;s1;s2s5;s3;s6s8;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-.5,-.866,0;-2,3.4641,0;-1.5,-.866,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;-1.5,4.3301,0;-3,3.4641,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-.567,1.9821,0;-3.25,3.8971,0;

Duplicates ChEBI186833

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186833.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186833.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186833.sdf

Formula	C₉H₁₆O₂
MW	156.22
InChIKey	GZECLTXOPLOEJY-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	4
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	1.22
logP	2.5976
PSA	37.3
MR	46.6748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.78483
PM7_Total_Energy_ev	-1912.9572
PM7_Electronic_Energy_ev	-10253.50626
PM7_Dipole_Debye	2.3734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	0.885
PM7_COSMO_Area_square_ang	212.92
PM7_COSMO_Volue_cubic_ang	221.83
PM7_Electron_Affinity_ev	-0.885
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	10.393
PM7_Global_Hardness_ev	5.1965
PM7_Global_Softness_ev	0.192437217357837
PM7_Chemical_Potential_ev	-4.3115
PM7_Electronigativity_ev	4.3115
PM7_Back_Donation_Energy_ev	-1.299125
PM7_Electrophilicity_ev	1.7886108197825459
OPENEYE_Name	(~{E})-6-methyloct-5-enoic acid
SMILES	C(=C(C)CC)CCCC(=O)O
Canonical_SMILES	C/C(=CCCCC(=O)O)/CC
InChI	1/C9H16O2/c1-3-8(2)6-4-5-7-9(10)11/h6H,3-5,7H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H16O2/c1-3-8(2)6-4-5-7-9(10)11/h6H,3-5,7H2,1-2H3,(H,10,11)/b8-6+
AuxInfo	1/1/N:5,4,7,6,9,1,8,2,3,10,11/E:(10,11)/F:5,4,7,6,9,1,8,2,3,11,10/rA:27nCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;;s2;;s1;s2s5;s3;s6s8;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-.5,-.866,0;-2,3.4641,0;-1.5,-.866,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;-1.5,4.3301,0;-3,3.4641,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,1.4821,0;-.567,1.9821,0;-3.25,3.8971,0;
Duplicates	ChEBI186833
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186833.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186833.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186833.sdf