CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179889_s0 (95807)

Formula C₉H₁₈O₂

MW 158.24

InChIKey GNAKABFIXDKLCV-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 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 2.41

logP 2.5334

PSA 37.3

MR 47.1488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.97892

PM7_Total_Energy_ev -1940.4739

PM7_Electronic_Energy_ev -11149.52807

PM7_Dipole_Debye 1.91128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.814

PM7_LUMO_Energy_ev 0.914

PM7_COSMO_Area_square_ang 214.05

PM7_COSMO_Volue_cubic_ang 226.72

PM7_Electron_Affinity_ev -0.914

PM7_Ionization_Energy_ev 10.814

PM7_Energy_Gap_ev 11.728

PM7_Global_Hardness_ev 5.864

PM7_Global_Softness_ev 0.17053206002728513

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -1.466

PM7_Electrophilicity_ev 2.089230900409277

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

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

Canonical_SMILES CCCC[C@@H](C(=O)O)C(C)C

InChI 1/C9H18O2/c1-4-5-6-8(7(2)3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H18O2/c1-4-5-6-8(7(2)3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/t8-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,9,8,1,10,11/E:(2,3)(10,11)/F:2,3,4,5,6,7,9,8,1,11,10/E:(2,3)/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s7;s3s4s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;/rC:;2.9641,-2.866,0;-1.866,-1.2321,0;-2.2321,.134,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.116,.067,0;-.25,1.299,0;

Duplicates ChEBI179889_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179889_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179889_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179889_s0.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	GNAKABFIXDKLCV-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	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	2.41
logP	2.5334
PSA	37.3
MR	47.1488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.97892
PM7_Total_Energy_ev	-1940.4739
PM7_Electronic_Energy_ev	-11149.52807
PM7_Dipole_Debye	1.91128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.814
PM7_LUMO_Energy_ev	0.914
PM7_COSMO_Area_square_ang	214.05
PM7_COSMO_Volue_cubic_ang	226.72
PM7_Electron_Affinity_ev	-0.914
PM7_Ionization_Energy_ev	10.814
PM7_Energy_Gap_ev	11.728
PM7_Global_Hardness_ev	5.864
PM7_Global_Softness_ev	0.17053206002728513
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-1.466
PM7_Electrophilicity_ev	2.089230900409277
OPENEYE_Name	(2~{R})-2-isopropylhexanoic acid
SMILES	C(=O)(C(CCCC)C(C)C)O
Canonical_SMILES	CCCC[C@@H](C(=O)O)C(C)C
InChI	1/C9H18O2/c1-4-5-6-8(7(2)3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H18O2/c1-4-5-6-8(7(2)3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/t8-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,9,8,1,10,11/E:(2,3)(10,11)/F:2,3,4,5,6,7,9,8,1,11,10/E:(2,3)/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s7;s3s4s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;/rC:;2.9641,-2.866,0;-1.866,-1.2321,0;-2.2321,.134,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.116,.067,0;-.25,1.299,0;
Duplicates	ChEBI179889_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179889_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179889_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179889_s0.sdf