CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17915 (6712)

Formula C₆H₁₀O₂

MW 114.14

InChIKey PAPBSGBWRJIAAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

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 1.02

logP 1.1036

PSA 26.3

MR 30.127

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.08145

PM7_Total_Energy_ev -1462.90344

PM7_Electronic_Energy_ev -6732.3171

PM7_Dipole_Debye 5.23099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.364

PM7_LUMO_Energy_ev 1.116

PM7_COSMO_Area_square_ang 146.13

PM7_COSMO_Volue_cubic_ang 143.44

PM7_Electron_Affinity_ev -1.116

PM7_Ionization_Energy_ev 10.364

PM7_Energy_Gap_ev 11.48

PM7_Global_Hardness_ev 5.74

PM7_Global_Softness_ev 0.17421602787456447

PM7_Chemical_Potential_ev -4.624

PM7_Electronigativity_ev 4.624

PM7_Back_Donation_Energy_ev -1.435

PM7_Electrophilicity_ev 1.8624891986062717

OPENEYE_Name oxepan-2-one

SMILES C1(=O)CCCCCO1

Canonical_SMILES O=C1CCCCCO1

InChI 1/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2

InChI_3D 1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2

AuxInfo 1/0/N:4,3,5,2,6,1,7,8/rA:18nCCCCCCOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:-.3849,1.7722,0;-.6197,.7929,0;;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;-1.1591,2.4051,0;.5218,2.194,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;2.0942,.9819,0;1.9493,.3745,0;1.5401,2.2345,0;1.9246,1.7443,0;

Duplicates ChEBI17915

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17915.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17915.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17915.sdf

Formula	C₆H₁₀O₂
MW	114.14
InChIKey	PAPBSGBWRJIAAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
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	1.02
logP	1.1036
PSA	26.3
MR	30.127
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.08145
PM7_Total_Energy_ev	-1462.90344
PM7_Electronic_Energy_ev	-6732.3171
PM7_Dipole_Debye	5.23099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.364
PM7_LUMO_Energy_ev	1.116
PM7_COSMO_Area_square_ang	146.13
PM7_COSMO_Volue_cubic_ang	143.44
PM7_Electron_Affinity_ev	-1.116
PM7_Ionization_Energy_ev	10.364
PM7_Energy_Gap_ev	11.48
PM7_Global_Hardness_ev	5.74
PM7_Global_Softness_ev	0.17421602787456447
PM7_Chemical_Potential_ev	-4.624
PM7_Electronigativity_ev	4.624
PM7_Back_Donation_Energy_ev	-1.435
PM7_Electrophilicity_ev	1.8624891986062717
OPENEYE_Name	oxepan-2-one
SMILES	C1(=O)CCCCCO1
Canonical_SMILES	O=C1CCCCCO1
InChI	1/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2
InChI_3D	1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2
AuxInfo	1/0/N:4,3,5,2,6,1,7,8/rA:18nCCCCCCOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:-.3849,1.7722,0;-.6197,.7929,0;;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;-1.1591,2.4051,0;.5218,2.194,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;2.0942,.9819,0;1.9493,.3745,0;1.5401,2.2345,0;1.9246,1.7443,0;
Duplicates	ChEBI17915
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17915.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17915.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17915.sdf