CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179877_s0 (95795)

Formula C₉H₁₈O₂

MW 158.24

InChIKey DYWSVUBJGFTOQC-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 2.65

logP 2.6775

PSA 37.3

MR 47.1488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.8847

PM7_Total_Energy_ev -1940.53703

PM7_Electronic_Energy_ev -10790.78857

PM7_Dipole_Debye 1.89884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.872

PM7_LUMO_Energy_ev 0.908

PM7_COSMO_Area_square_ang 222.25

PM7_COSMO_Volue_cubic_ang 226.95

PM7_Electron_Affinity_ev -0.908

PM7_Ionization_Energy_ev 10.872

PM7_Energy_Gap_ev 11.78

PM7_Global_Hardness_ev 5.89

PM7_Global_Softness_ev 0.1697792869269949

PM7_Chemical_Potential_ev -4.982

PM7_Electronigativity_ev 4.982

PM7_Back_Donation_Energy_ev -1.4725

PM7_Electrophilicity_ev 2.106988455008489

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

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

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

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

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

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,1,10,11/E:(10,11)/F:2,3,4,5,6,7,8,9,1,11,10/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s6;s7;s1s5s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;-4.8301,1.634,0;1.2321,-1.866,0;-3.9641,1.134,0;.366,-1.366,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-5.0801,1.201,0;-4.5801,2.067,0;-5.2631,1.884,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-3.7141,1.567,0;-4.2141,.701,0;.116,-1.799,0;.616,-.933,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI179877_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179877_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179877_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179877_s0.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	DYWSVUBJGFTOQC-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	2.65
logP	2.6775
PSA	37.3
MR	47.1488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.8847
PM7_Total_Energy_ev	-1940.53703
PM7_Electronic_Energy_ev	-10790.78857
PM7_Dipole_Debye	1.89884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.872
PM7_LUMO_Energy_ev	0.908
PM7_COSMO_Area_square_ang	222.25
PM7_COSMO_Volue_cubic_ang	226.95
PM7_Electron_Affinity_ev	-0.908
PM7_Ionization_Energy_ev	10.872
PM7_Energy_Gap_ev	11.78
PM7_Global_Hardness_ev	5.89
PM7_Global_Softness_ev	0.1697792869269949
PM7_Chemical_Potential_ev	-4.982
PM7_Electronigativity_ev	4.982
PM7_Back_Donation_Energy_ev	-1.4725
PM7_Electrophilicity_ev	2.106988455008489
OPENEYE_Name	(2~{R})-2-ethylheptanoic acid
SMILES	C(=O)(C(CC)CCCCC)O
Canonical_SMILES	CCCCC[C@H](C(=O)O)CC
InChI	1/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,1,10,11/E:(10,11)/F:2,3,4,5,6,7,8,9,1,11,10/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s6;s7;s1s5s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;-4.8301,1.634,0;1.2321,-1.866,0;-3.9641,1.134,0;.366,-1.366,0;-3.0981,.634,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-5.0801,1.201,0;-4.5801,2.067,0;-5.2631,1.884,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-3.7141,1.567,0;-4.2141,.701,0;.116,-1.799,0;.616,-.933,0;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-2.4821,-.299,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI179877_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179877_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179877_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179877_s0.sdf