CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI663_s0 (156)

Formula C₇H₁₂O₂

MW 128.17

InChIKey IYBOGQYZTIIPNI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

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 1.44

logP 1.3496

PSA 26.3

MR 34.934

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.42356

PM7_Total_Energy_ev -1612.86743

PM7_Electronic_Energy_ev -8114.00941

PM7_Dipole_Debye 5.09009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.225

PM7_LUMO_Energy_ev 1.207

PM7_COSMO_Area_square_ang 162.71

PM7_COSMO_Volue_cubic_ang 165.19

PM7_Electron_Affinity_ev -1.207

PM7_Ionization_Energy_ev 10.225

PM7_Energy_Gap_ev 11.432

PM7_Global_Hardness_ev 5.716

PM7_Global_Softness_ev 0.17494751574527642

PM7_Chemical_Potential_ev -4.509

PM7_Electronigativity_ev 4.509

PM7_Back_Donation_Energy_ev -1.429

PM7_Electrophilicity_ev 1.778436056682995

OPENEYE_Name (3~{S})-3-methyloxepan-2-one

SMILES C1(=O)C(CCCCO1)C

Canonical_SMILES O=C1OCCCC[C@@H]1C

InChI 1/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3

InChI_3D 1S/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3/t6-/m0/s1

AuxInfo 1/0/N:7,2,3,4,5,6,1,8,9/rA:21cCCCCCCCOOHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;d1;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:-1.3907,1.7794,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-3.1941,1.576,0;-2.1649,2.4123,0;-.484,2.2012,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-1.9412,.4124,0;-3.4158,1.1278,0;-2.9724,2.0242,0;-3.6423,1.7977,0;

Duplicates ChEBI663_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI663_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI663_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI663_s0.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	IYBOGQYZTIIPNI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
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	1.44
logP	1.3496
PSA	26.3
MR	34.934
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.42356
PM7_Total_Energy_ev	-1612.86743
PM7_Electronic_Energy_ev	-8114.00941
PM7_Dipole_Debye	5.09009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.225
PM7_LUMO_Energy_ev	1.207
PM7_COSMO_Area_square_ang	162.71
PM7_COSMO_Volue_cubic_ang	165.19
PM7_Electron_Affinity_ev	-1.207
PM7_Ionization_Energy_ev	10.225
PM7_Energy_Gap_ev	11.432
PM7_Global_Hardness_ev	5.716
PM7_Global_Softness_ev	0.17494751574527642
PM7_Chemical_Potential_ev	-4.509
PM7_Electronigativity_ev	4.509
PM7_Back_Donation_Energy_ev	-1.429
PM7_Electrophilicity_ev	1.778436056682995
OPENEYE_Name	(3~{S})-3-methyloxepan-2-one
SMILES	C1(=O)C(CCCCO1)C
Canonical_SMILES	O=C1OCCCC[C@@H]1C
InChI	1/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3
InChI_3D	1S/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3/t6-/m0/s1
AuxInfo	1/0/N:7,2,3,4,5,6,1,8,9/rA:21cCCCCCCCOOHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;d1;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:-1.3907,1.7794,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-3.1941,1.576,0;-2.1649,2.4123,0;-.484,2.2012,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-1.9412,.4124,0;-3.4158,1.1278,0;-2.9724,2.0242,0;-3.6423,1.7977,0;
Duplicates	ChEBI663_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI663_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI663_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI663_s0.sdf