CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179875_s0 (95793)

Formula C₉H₁₈O₂

MW 158.24

InChIKey DJOCFLQKCMWABC-UHFFFAOYNA-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 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.5183

PSA 26.3

MR 46.662

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.98298

PM7_Total_Energy_ev -1940.36906

PM7_Electronic_Energy_ev -10851.8671

PM7_Dipole_Debye 2.04739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.615

PM7_LUMO_Energy_ev 1.149

PM7_COSMO_Area_square_ang 225.35

PM7_COSMO_Volue_cubic_ang 225.93

PM7_Electron_Affinity_ev -1.149

PM7_Ionization_Energy_ev 10.615

PM7_Energy_Gap_ev 11.764

PM7_Global_Hardness_ev 5.882

PM7_Global_Softness_ev 0.17001020061203673

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -1.4705

PM7_Electrophilicity_ev 1.9042238184291058

OPENEYE_Name [(1~{R})-1-methylbutyl] butanoate

SMILES C(=O)(CCC)OC(C)CCC

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

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

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

AuxInfo 1/0/N:3,2,4,7,6,8,5,9,1,10,11/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s7;s4s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-1.5,-2.5981,0;-2.5981,3.2321,0;.866,1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-2.8481,2.799,0;-2.3481,3.6651,0;-3.0311,3.4821,0;1.116,1.6651,0;.616,.799,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;.25,2.1651,0;

Duplicates ChEBI179875_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179875_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179875_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179875_s0.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	DJOCFLQKCMWABC-UHFFFAOYNA-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	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.5183
PSA	26.3
MR	46.662
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.98298
PM7_Total_Energy_ev	-1940.36906
PM7_Electronic_Energy_ev	-10851.8671
PM7_Dipole_Debye	2.04739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.615
PM7_LUMO_Energy_ev	1.149
PM7_COSMO_Area_square_ang	225.35
PM7_COSMO_Volue_cubic_ang	225.93
PM7_Electron_Affinity_ev	-1.149
PM7_Ionization_Energy_ev	10.615
PM7_Energy_Gap_ev	11.764
PM7_Global_Hardness_ev	5.882
PM7_Global_Softness_ev	0.17001020061203673
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-1.4705
PM7_Electrophilicity_ev	1.9042238184291058
OPENEYE_Name	[(1~{R})-1-methylbutyl] butanoate
SMILES	C(=O)(CCC)OC(C)CCC
Canonical_SMILES	CCC[C@H](OC(=O)CCC)C
InChI	1/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3
InChI_3D	1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3/t8-/m1/s1
AuxInfo	1/0/N:3,2,4,7,6,8,5,9,1,10,11/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s7;s4s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-1.5,-2.5981,0;-2.5981,3.2321,0;.866,1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-2.8481,2.799,0;-2.3481,3.6651,0;-3.0311,3.4821,0;1.116,1.6651,0;.616,.799,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;.25,2.1651,0;
Duplicates	ChEBI179875_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179875_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179875_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179875_s0.sdf