CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179894 (95811)

Formula C₉H₁₈O₂

MW 158.24

InChIKey AAOISIQFPPAFQO-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

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 2.55

logP 2.6775

PSA 37.3

MR 46.8888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.09368

PM7_Total_Energy_ev -1940.5963

PM7_Electronic_Energy_ev -10626.72099

PM7_Dipole_Debye 1.8978

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.068

PM7_LUMO_Energy_ev 0.82

PM7_COSMO_Area_square_ang 219.61

PM7_COSMO_Volue_cubic_ang 227.8

PM7_Electron_Affinity_ev -0.82

PM7_Ionization_Energy_ev 11.068

PM7_Energy_Gap_ev 11.888

PM7_Global_Hardness_ev 5.944

PM7_Global_Softness_ev 0.16823687752355315

PM7_Chemical_Potential_ev -5.124

PM7_Electronigativity_ev 5.124

PM7_Back_Donation_Energy_ev -1.486

PM7_Electrophilicity_ev 2.2085612382234188

OPENEYE_Name 6,6-dimethylheptanoic acid

SMILES C(=O)(CCCCC(C)(C)C)O

Canonical_SMILES OC(=O)CCCCC(C)(C)C

InChI 1/C9H18O2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H18O2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3,(H,10,11)

AuxInfo 1/1/N:2,3,4,6,7,5,8,1,9,10,11/E:(1,2,3)(10,11)/F:2,3,4,6,7,5,8,1,9,11,10/E:(1,2,3)/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s2s3s4s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;-4.8301,1.634,0;-4.4641,.2679,0;-3.4641,2,0;-.5,-.866,0;-1.366,-.366,0;-2.2321,.134,0;-3.0981,.634,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;-5.0801,1.201,0;-4.5801,2.067,0;-5.2631,1.884,0;-4.8971,.5179,0;-4.0311,.0179,0;-4.7141,-.1651,0;-3.8971,2.25,0;-3.0311,1.75,0;-3.2141,2.433,0;-.067,-1.116,0;-.75,-1.299,0;-1.116,.067,0;-1.616,-.799,0;-1.9821,.567,0;-2.4821,-.299,0;-2.8481,1.067,0;-3.3481,.201,0;-.25,1.299,0;

Duplicates ChEBI179894

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179894.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179894.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179894.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	AAOISIQFPPAFQO-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
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	2.55
logP	2.6775
PSA	37.3
MR	46.8888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.09368
PM7_Total_Energy_ev	-1940.5963
PM7_Electronic_Energy_ev	-10626.72099
PM7_Dipole_Debye	1.8978
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.068
PM7_LUMO_Energy_ev	0.82
PM7_COSMO_Area_square_ang	219.61
PM7_COSMO_Volue_cubic_ang	227.8
PM7_Electron_Affinity_ev	-0.82
PM7_Ionization_Energy_ev	11.068
PM7_Energy_Gap_ev	11.888
PM7_Global_Hardness_ev	5.944
PM7_Global_Softness_ev	0.16823687752355315
PM7_Chemical_Potential_ev	-5.124
PM7_Electronigativity_ev	5.124
PM7_Back_Donation_Energy_ev	-1.486
PM7_Electrophilicity_ev	2.2085612382234188
OPENEYE_Name	6,6-dimethylheptanoic acid
SMILES	C(=O)(CCCCC(C)(C)C)O
Canonical_SMILES	OC(=O)CCCCC(C)(C)C
InChI	1/C9H18O2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H18O2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3,(H,10,11)
AuxInfo	1/1/N:2,3,4,6,7,5,8,1,9,10,11/E:(1,2,3)(10,11)/F:2,3,4,6,7,5,8,1,9,11,10/E:(1,2,3)/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s2s3s4s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;-4.8301,1.634,0;-4.4641,.2679,0;-3.4641,2,0;-.5,-.866,0;-1.366,-.366,0;-2.2321,.134,0;-3.0981,.634,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;-5.0801,1.201,0;-4.5801,2.067,0;-5.2631,1.884,0;-4.8971,.5179,0;-4.0311,.0179,0;-4.7141,-.1651,0;-3.8971,2.25,0;-3.0311,1.75,0;-3.2141,2.433,0;-.067,-1.116,0;-.75,-1.299,0;-1.116,.067,0;-1.616,-.799,0;-1.9821,.567,0;-2.4821,-.299,0;-2.8481,1.067,0;-3.3481,.201,0;-.25,1.299,0;
Duplicates	ChEBI179894
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179894.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179894.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179894.sdf