CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31726 (9721)

Formula C₆H₁₂O₂

MW 116.16

InChIKey XKYICAQFSCFURC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 5

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 1.56

logP 1.8414

PSA 26.3

MR 32.63

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.04604

PM7_Total_Energy_ev -1490.07518

PM7_Electronic_Energy_ev -6693.89302

PM7_Dipole_Debye 2.19264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.938

PM7_LUMO_Energy_ev 0.801

PM7_COSMO_Area_square_ang 168.46

PM7_COSMO_Volue_cubic_ang 162.86

PM7_Electron_Affinity_ev -0.801

PM7_Ionization_Energy_ev 10.938

PM7_Energy_Gap_ev 11.739

PM7_Global_Hardness_ev 5.8695

PM7_Global_Softness_ev 0.1703722633955192

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -1.467375

PM7_Electrophilicity_ev 2.1884055072834143

OPENEYE_Name isopentyl formate

SMILES C(=O)OCCC(C)C

Canonical_SMILES O=COCCC(C)C

InChI 1/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3

InChI_3D 1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3

AuxInfo 1/0/N:2,3,4,5,1,6,7,8/E:(1,2)/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:;;;s4;s2s3s4;d1;s1s5;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;-3.5,-1.866,0;-4.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;-3.5,-.866,0;1,0,0;-.5,-.866,0;-.25,.433,0;-3,-1.866,0;-4,-1.866,0;-3.5,-2.366,0;-4.5,-.366,0;-4.5,-1.366,0;-5,-.866,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-.366,0;-1.5,-1.366,0;-3.5,-.366,0;

Duplicates ChEBI31726

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31726.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31726.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31726.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	XKYICAQFSCFURC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	5
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	1.56
logP	1.8414
PSA	26.3
MR	32.63
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.04604
PM7_Total_Energy_ev	-1490.07518
PM7_Electronic_Energy_ev	-6693.89302
PM7_Dipole_Debye	2.19264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.938
PM7_LUMO_Energy_ev	0.801
PM7_COSMO_Area_square_ang	168.46
PM7_COSMO_Volue_cubic_ang	162.86
PM7_Electron_Affinity_ev	-0.801
PM7_Ionization_Energy_ev	10.938
PM7_Energy_Gap_ev	11.739
PM7_Global_Hardness_ev	5.8695
PM7_Global_Softness_ev	0.1703722633955192
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-1.467375
PM7_Electrophilicity_ev	2.1884055072834143
OPENEYE_Name	isopentyl formate
SMILES	C(=O)OCCC(C)C
Canonical_SMILES	O=COCCC(C)C
InChI	1/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3
AuxInfo	1/0/N:2,3,4,5,1,6,7,8/E:(1,2)/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:;;;s4;s2s3s4;d1;s1s5;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;/rC:;-3.5,-1.866,0;-4.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;-3.5,-.866,0;1,0,0;-.5,-.866,0;-.25,.433,0;-3,-1.866,0;-4,-1.866,0;-3.5,-2.366,0;-4.5,-.366,0;-4.5,-1.366,0;-5,-.866,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-.366,0;-1.5,-1.366,0;-3.5,-.366,0;
Duplicates	ChEBI31726
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31726.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31726.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31726.sdf