CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37108 (12013)

Formula C₉H₁₈O₂

MW 158.24

InChIKey XZOYHFBNQHPJRQ-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 0

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 -134.02293

PM7_Total_Energy_ev -1940.56231

PM7_Electronic_Energy_ev -10338.8724

PM7_Dipole_Debye 1.92889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.096

PM7_LUMO_Energy_ev 0.809

PM7_COSMO_Area_square_ang 226.27

PM7_COSMO_Volue_cubic_ang 227.48

PM7_Electron_Affinity_ev -0.809

PM7_Ionization_Energy_ev 11.096

PM7_Energy_Gap_ev 11.905

PM7_Global_Hardness_ev 5.9525

PM7_Global_Softness_ev 0.16799664006719867

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -1.488125

PM7_Electrophilicity_ev 2.22222530449391

OPENEYE_Name 7-methyloctanoic acid

SMILES C(=O)(CCCCCC(C)C)O

Canonical_SMILES CC(CCCCCC(=O)O)C

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

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

AuxInfo 1/1/N:2,3,6,7,5,8,4,9,1,10,11/E:(1,2)(10,11)/F:2,3,6,7,5,8,4,9,1,11,10/E:(1,2)/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s2s3s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;3.3301,-4.2321,0;4.6962,-3.866,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;2.9641,-2.866,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;3.7631,-4.4821,0;2.8971,-3.9821,0;3.0801,-4.6651,0;4.4462,-4.299,0;5.1292,-4.116,0;4.9462,-3.433,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;2.7141,-3.299,0;3.2141,-2.433,0;4.0801,-2.933,0;-.25,1.299,0;

Duplicates ChEBI37108

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37108.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37108.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37108.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	XZOYHFBNQHPJRQ-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	0
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	-134.02293
PM7_Total_Energy_ev	-1940.56231
PM7_Electronic_Energy_ev	-10338.8724
PM7_Dipole_Debye	1.92889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.096
PM7_LUMO_Energy_ev	0.809
PM7_COSMO_Area_square_ang	226.27
PM7_COSMO_Volue_cubic_ang	227.48
PM7_Electron_Affinity_ev	-0.809
PM7_Ionization_Energy_ev	11.096
PM7_Energy_Gap_ev	11.905
PM7_Global_Hardness_ev	5.9525
PM7_Global_Softness_ev	0.16799664006719867
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-1.488125
PM7_Electrophilicity_ev	2.22222530449391
OPENEYE_Name	7-methyloctanoic acid
SMILES	C(=O)(CCCCCC(C)C)O
Canonical_SMILES	CC(CCCCCC(=O)O)C
InChI	1/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
AuxInfo	1/1/N:2,3,6,7,5,8,4,9,1,10,11/E:(1,2)(10,11)/F:2,3,6,7,5,8,4,9,1,11,10/E:(1,2)/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s2s3s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;/rC:;3.3301,-4.2321,0;4.6962,-3.866,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;2.9641,-2.866,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;3.7631,-4.4821,0;2.8971,-3.9821,0;3.0801,-4.6651,0;4.4462,-4.299,0;5.1292,-4.116,0;4.9462,-3.433,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;2.7141,-3.299,0;3.2141,-2.433,0;4.0801,-2.933,0;-.25,1.299,0;
Duplicates	ChEBI37108
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37108.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37108.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37108.sdf