CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179891_s0 (95809)

Formula C₉H₁₈O₂

MW 158.24

InChIKey YKSWLQPMYFCNBG-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 5

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 -133.75283

PM7_Total_Energy_ev -1940.5344

PM7_Electronic_Energy_ev -10635.92966

PM7_Dipole_Debye 1.81194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.061

PM7_LUMO_Energy_ev 0.841

PM7_COSMO_Area_square_ang 223.01

PM7_COSMO_Volue_cubic_ang 226.25

PM7_Electron_Affinity_ev -0.841

PM7_Ionization_Energy_ev 11.061

PM7_Energy_Gap_ev 11.902

PM7_Global_Hardness_ev 5.951

PM7_Global_Softness_ev 0.16803898504453033

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -1.48775

PM7_Electrophilicity_ev 2.1939253906906404

OPENEYE_Name (3~{R})-3-methyloctanoic acid

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

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

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

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

AuxInfo 1/1/N:2,3,5,6,7,8,4,9,1,10,11/E:(10,11)/F:2,3,5,6,7,8,4,9,1,11,10/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s6;s7;s3s4s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;-5.3301,.7679,0;-1.5,-2.5981,0;-.5,-.866,0;-4.4641,.2679,0;-3.5981,-.2321,0;-2.7321,-.7321,0;-1.866,-1.2321,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-5.5801,.3349,0;-5.0801,1.201,0;-5.7631,1.0179,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-4.2141,.701,0;-4.7141,-.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-.567,-1.9821,0;-.25,1.299,0;

Duplicates ChEBI179891_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179891_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179891_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179891_s0.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	YKSWLQPMYFCNBG-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	5
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	-133.75283
PM7_Total_Energy_ev	-1940.5344
PM7_Electronic_Energy_ev	-10635.92966
PM7_Dipole_Debye	1.81194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.061
PM7_LUMO_Energy_ev	0.841
PM7_COSMO_Area_square_ang	223.01
PM7_COSMO_Volue_cubic_ang	226.25
PM7_Electron_Affinity_ev	-0.841
PM7_Ionization_Energy_ev	11.061
PM7_Energy_Gap_ev	11.902
PM7_Global_Hardness_ev	5.951
PM7_Global_Softness_ev	0.16803898504453033
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-1.48775
PM7_Electrophilicity_ev	2.1939253906906404
OPENEYE_Name	(3~{R})-3-methyloctanoic acid
SMILES	C(=O)(CC(C)CCCCC)O
Canonical_SMILES	CCCCC[C@H](CC(=O)O)C
InChI	1/C9H18O2/c1-3-4-5-6-8(2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H18O2/c1-3-4-5-6-8(2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1
AuxInfo	1/1/N:2,3,5,6,7,8,4,9,1,10,11/E:(10,11)/F:2,3,5,6,7,8,4,9,1,11,10/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s5;s6;s7;s3s4s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;-5.3301,.7679,0;-1.5,-2.5981,0;-.5,-.866,0;-4.4641,.2679,0;-3.5981,-.2321,0;-2.7321,-.7321,0;-1.866,-1.2321,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-5.5801,.3349,0;-5.0801,1.201,0;-5.7631,1.0179,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-4.2141,.701,0;-4.7141,-.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-1.616,-.799,0;-2.116,-1.6651,0;-.567,-1.9821,0;-.25,1.299,0;
Duplicates	ChEBI179891_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179891_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179891_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179891_s0.sdf