CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179996_s0 (95912)

Formula C₇H₁₄O₂

MW 130.19

InChIKey GQKZRWSUJHVIPE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

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 2.06

logP 1.7381

PSA 26.3

MR 37.048

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.63648

PM7_Total_Energy_ev -1640.47763

PM7_Electronic_Energy_ev -8171.69815

PM7_Dipole_Debye 2.22107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.731

PM7_LUMO_Energy_ev 1.092

PM7_COSMO_Area_square_ang 187.11

PM7_COSMO_Volue_cubic_ang 185.04

PM7_Electron_Affinity_ev -1.092

PM7_Ionization_Energy_ev 10.731

PM7_Energy_Gap_ev 11.823

PM7_Global_Hardness_ev 5.9115

PM7_Global_Softness_ev 0.1691618032648228

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -1.477875

PM7_Electrophilicity_ev 1.964609680284192

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

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

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

InChI 1/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3

InChI_3D 1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3/t6-/m1/s1

AuxInfo 1/0/N:3,4,2,5,6,7,1,8,9/rA:23cCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;;s3;s5;s4s6;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-.5,-.866,0;-2.5981,3.2321,0;.866,1.2321,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-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;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;.25,2.1651,0;

Duplicates ChEBI179996_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179996_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179996_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179996_s0.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	GQKZRWSUJHVIPE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
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	2.06
logP	1.7381
PSA	26.3
MR	37.048
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.63648
PM7_Total_Energy_ev	-1640.47763
PM7_Electronic_Energy_ev	-8171.69815
PM7_Dipole_Debye	2.22107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.731
PM7_LUMO_Energy_ev	1.092
PM7_COSMO_Area_square_ang	187.11
PM7_COSMO_Volue_cubic_ang	185.04
PM7_Electron_Affinity_ev	-1.092
PM7_Ionization_Energy_ev	10.731
PM7_Energy_Gap_ev	11.823
PM7_Global_Hardness_ev	5.9115
PM7_Global_Softness_ev	0.1691618032648228
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-1.477875
PM7_Electrophilicity_ev	1.964609680284192
OPENEYE_Name	[(1~{R})-1-methylbutyl] acetate
SMILES	C(=O)(C)OC(C)CCC
Canonical_SMILES	CCC[C@H](OC(=O)C)C
InChI	1/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3
InChI_3D	1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3/t6-/m1/s1
AuxInfo	1/0/N:3,4,2,5,6,7,1,8,9/rA:23cCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;;;s3;s5;s4s6;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-.5,-.866,0;-2.5981,3.2321,0;.866,1.2321,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-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;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;.25,2.1651,0;
Duplicates	ChEBI179996_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179996_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179996_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179996_s0.sdf