CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179879_s0 (95797)

Formula C₉H₁₈O₂

MW 158.24

InChIKey LEGGANXCVQPIAI-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 7

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 2.48

logP 2.6775

PSA 37.3

MR 47.1488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.29291

PM7_Total_Energy_ev -1940.5203

PM7_Electronic_Energy_ev -10500.54438

PM7_Dipole_Debye 1.88172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.081

PM7_LUMO_Energy_ev 0.82

PM7_COSMO_Area_square_ang 223.88

PM7_COSMO_Volue_cubic_ang 226.25

PM7_Electron_Affinity_ev -0.82

PM7_Ionization_Energy_ev 11.081

PM7_Energy_Gap_ev 11.901

PM7_Global_Hardness_ev 5.9505

PM7_Global_Softness_ev 0.16805310478111082

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -1.487625

PM7_Electrophilicity_ev 2.2117494538274096

OPENEYE_Name (4~{R})-4-methyloctanoic acid

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

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

InChI 1/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1

AuxInfo 1/1/N:2,3,5,7,8,6,4,9,1,10,11/E:(10,11)/F:2,3,5,7,8,6,4,9,1,11,10/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s3s6s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;-3.5,-6.0622,0;-2.366,-2.0981,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-.25,1.299,0;

Duplicates ChEBI179879_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179879_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179879_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179879_s0.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	LEGGANXCVQPIAI-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	7
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	2.48
logP	2.6775
PSA	37.3
MR	47.1488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.29291
PM7_Total_Energy_ev	-1940.5203
PM7_Electronic_Energy_ev	-10500.54438
PM7_Dipole_Debye	1.88172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.081
PM7_LUMO_Energy_ev	0.82
PM7_COSMO_Area_square_ang	223.88
PM7_COSMO_Volue_cubic_ang	226.25
PM7_Electron_Affinity_ev	-0.82
PM7_Ionization_Energy_ev	11.081
PM7_Energy_Gap_ev	11.901
PM7_Global_Hardness_ev	5.9505
PM7_Global_Softness_ev	0.16805310478111082
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-1.487625
PM7_Electrophilicity_ev	2.2117494538274096
OPENEYE_Name	(4~{R})-4-methyloctanoic acid
SMILES	C(=O)(CCC(C)CCCC)O
Canonical_SMILES	CCCC[C@H](CCC(=O)O)C
InChI	1/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1
AuxInfo	1/1/N:2,3,5,7,8,6,4,9,1,10,11/E:(10,11)/F:2,3,5,7,8,6,4,9,1,11,10/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s3s6s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;-3.5,-6.0622,0;-2.366,-2.0981,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-.25,1.299,0;
Duplicates	ChEBI179879_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179879_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179879_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179879_s0.sdf