CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179991 (95907)

Formula C₇H₁₄O₂

MW 130.19

InChIKey WVRPFQGZHKZCEB-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 3

Unbranched_Chain 1

Chiral_Centers 0

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 1.86

logP 1.594

PSA 26.3

MR 37.048

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.73022

PM7_Total_Energy_ev -1640.48272

PM7_Electronic_Energy_ev -8286.70571

PM7_Dipole_Debye 2.04144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.48

PM7_LUMO_Energy_ev 1.149

PM7_COSMO_Area_square_ang 183.64

PM7_COSMO_Volue_cubic_ang 185.02

PM7_Electron_Affinity_ev -1.149

PM7_Ionization_Energy_ev 10.48

PM7_Energy_Gap_ev 11.629

PM7_Global_Hardness_ev 5.8145

PM7_Global_Softness_ev 0.17198383351964916

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -1.453625

PM7_Electrophilicity_ev 1.871776614498237

OPENEYE_Name isopropyl 2-methylpropanoate

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

Canonical_SMILES CC(OC(=O)C(C)C)C

InChI 1/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3

InChI_3D 1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3

AuxInfo 1/0/N:2,3,4,5,6,7,1,8,9/E:(1,2)(3,4)/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s4s5;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;.366,-1.366,0;-1.366,-.366,0;-.866,2.2321,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.75,-1.299,0;.25,2.1651,0;

Duplicates ChEBI179991

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179991.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179991.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179991.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	WVRPFQGZHKZCEB-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	3
Unbranched_Chain	1
Chiral_Centers	0
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	1.86
logP	1.594
PSA	26.3
MR	37.048
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.73022
PM7_Total_Energy_ev	-1640.48272
PM7_Electronic_Energy_ev	-8286.70571
PM7_Dipole_Debye	2.04144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.48
PM7_LUMO_Energy_ev	1.149
PM7_COSMO_Area_square_ang	183.64
PM7_COSMO_Volue_cubic_ang	185.02
PM7_Electron_Affinity_ev	-1.149
PM7_Ionization_Energy_ev	10.48
PM7_Energy_Gap_ev	11.629
PM7_Global_Hardness_ev	5.8145
PM7_Global_Softness_ev	0.17198383351964916
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-1.453625
PM7_Electrophilicity_ev	1.871776614498237
OPENEYE_Name	isopropyl 2-methylpropanoate
SMILES	C(=O)(C(C)C)OC(C)C
Canonical_SMILES	CC(OC(=O)C(C)C)C
InChI	1/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3
InChI_3D	1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3
AuxInfo	1/0/N:2,3,4,5,6,7,1,8,9/E:(1,2)(3,4)/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s4s5;d1;s1s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;.366,-1.366,0;-1.366,-.366,0;-.866,2.2321,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.616,2.6651,0;-1.116,1.799,0;-1.299,2.4821,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.75,-1.299,0;.25,2.1651,0;
Duplicates	ChEBI179991
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179991.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179991.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179991.sdf