CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180002_s0 (95918)

Formula C₇H₁₄O₂

MW 130.19

InChIKey BAZMYXGARXYAEQ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

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 1.67

logP 1.8973

PSA 37.3

MR 37.5348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.85784

PM7_Total_Energy_ev -1640.61709

PM7_Electronic_Energy_ev -8211.65704

PM7_Dipole_Debye 1.91147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.873

PM7_LUMO_Energy_ev 0.907

PM7_COSMO_Area_square_ang 182.1

PM7_COSMO_Volue_cubic_ang 183.72

PM7_Electron_Affinity_ev -0.907

PM7_Ionization_Energy_ev 10.873

PM7_Energy_Gap_ev 11.78

PM7_Global_Hardness_ev 5.89

PM7_Global_Softness_ev 0.1697792869269949

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -1.4725

PM7_Electrophilicity_ev 2.1078343803056026

OPENEYE_Name (2~{R})-2-ethylpentanoic acid

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

Canonical_SMILES CCC[C@H](C(=O)O)CC

InChI 1/C7H14O2/c1-3-5-6(4-2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H14O2/c1-3-5-6(4-2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9/E:(8,9)/F:2,3,4,5,6,7,1,9,8/rA:23cCCCCCCCOOHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s1s5s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;/rC:;-3.0981,.634,0;1.2321,-1.866,0;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-1.9821,.567,0;-2.4821,-.299,0;.116,-1.799,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI180002_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180002_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180002_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180002_s0.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	BAZMYXGARXYAEQ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
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	1.67
logP	1.8973
PSA	37.3
MR	37.5348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.85784
PM7_Total_Energy_ev	-1640.61709
PM7_Electronic_Energy_ev	-8211.65704
PM7_Dipole_Debye	1.91147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.873
PM7_LUMO_Energy_ev	0.907
PM7_COSMO_Area_square_ang	182.1
PM7_COSMO_Volue_cubic_ang	183.72
PM7_Electron_Affinity_ev	-0.907
PM7_Ionization_Energy_ev	10.873
PM7_Energy_Gap_ev	11.78
PM7_Global_Hardness_ev	5.89
PM7_Global_Softness_ev	0.1697792869269949
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-1.4725
PM7_Electrophilicity_ev	2.1078343803056026
OPENEYE_Name	(2~{R})-2-ethylpentanoic acid
SMILES	C(=O)(C(CC)CCC)O
Canonical_SMILES	CCC[C@H](C(=O)O)CC
InChI	1/C7H14O2/c1-3-5-6(4-2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H14O2/c1-3-5-6(4-2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9/E:(8,9)/F:2,3,4,5,6,7,1,9,8/rA:23cCCCCCCCOOHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s1s5s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;/rC:;-3.0981,.634,0;1.2321,-1.866,0;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-1.9821,.567,0;-2.4821,-.299,0;.116,-1.799,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI180002_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180002_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180002_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180002_s0.sdf