CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31447 (9434)

Formula C₈H₁₄O₂

MW 142.2

InChIKey YYLLIJHXUHJATK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

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 2.18

logP 1.8822

PSA 26.3

MR 39.741

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.32169

PM7_Total_Energy_ev -1763.34061

PM7_Electronic_Energy_ev -9332.2735

PM7_Dipole_Debye 2.13467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.64

PM7_LUMO_Energy_ev 1.09

PM7_COSMO_Area_square_ang 186.57

PM7_COSMO_Volue_cubic_ang 188.67

PM7_Electron_Affinity_ev -1.09

PM7_Ionization_Energy_ev 10.64

PM7_Energy_Gap_ev 11.73

PM7_Global_Hardness_ev 5.865

PM7_Global_Softness_ev 0.17050298380221654

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -1.46625

PM7_Electrophilicity_ev 1.9437872975277066

OPENEYE_Name cyclohexyl acetate

SMILES C(=O)(C)OC1CCCCC1

Canonical_SMILES CC(=O)OC1CCCCC1

InChI 1/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3

InChI_3D 1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3

AuxInfo 1/0/N:8,2,3,4,5,6,1,7,9,10/E:(3,4)(5,6)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;d1;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4316,5.0539,0;-.1971,4.4647,0;1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;1.0492,5.3761,0;1.814,4.7318,0;1.7538,5.4363,0;

Duplicates ChEBI31447

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31447.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31447.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31447.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	YYLLIJHXUHJATK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
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	2.18
logP	1.8822
PSA	26.3
MR	39.741
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.32169
PM7_Total_Energy_ev	-1763.34061
PM7_Electronic_Energy_ev	-9332.2735
PM7_Dipole_Debye	2.13467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.64
PM7_LUMO_Energy_ev	1.09
PM7_COSMO_Area_square_ang	186.57
PM7_COSMO_Volue_cubic_ang	188.67
PM7_Electron_Affinity_ev	-1.09
PM7_Ionization_Energy_ev	10.64
PM7_Energy_Gap_ev	11.73
PM7_Global_Hardness_ev	5.865
PM7_Global_Softness_ev	0.17050298380221654
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-1.46625
PM7_Electrophilicity_ev	1.9437872975277066
OPENEYE_Name	cyclohexyl acetate
SMILES	C(=O)(C)OC1CCCCC1
Canonical_SMILES	CC(=O)OC1CCCCC1
InChI	1/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3
InChI_3D	1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3
AuxInfo	1/0/N:8,2,3,4,5,6,1,7,9,10/E:(3,4)(5,6)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;d1;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.4316,5.0539,0;-.1971,4.4647,0;1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;1.0492,5.3761,0;1.814,4.7318,0;1.7538,5.4363,0;
Duplicates	ChEBI31447
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31447.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31447.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31447.sdf