CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180232 (96125)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey NOTFZGFABLVTIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

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 2.89

logP 2.5199

PSA 26.3

MR 49.355

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.79012

PM7_Total_Energy_ev -2063.10796

PM7_Electronic_Energy_ev -11876.74771

PM7_Dipole_Debye 2.22113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.753

PM7_LUMO_Energy_ev 1.033

PM7_COSMO_Area_square_ang 225.43

PM7_COSMO_Volue_cubic_ang 232.36

PM7_Electron_Affinity_ev -1.033

PM7_Ionization_Energy_ev 10.753

PM7_Energy_Gap_ev 11.786

PM7_Global_Hardness_ev 5.893

PM7_Global_Softness_ev 0.1696928559307653

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.47325

PM7_Electrophilicity_ev 2.004038689971152

OPENEYE_Name 2-cyclohexylethyl acetate

SMILES C(=O)(C)OCCC1CCCCC1

Canonical_SMILES CC(=O)OCCC1CCCCC1

InChI 1/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3

InChI_3D 1S/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3

AuxInfo 1/0/N:8,2,3,4,5,6,9,10,1,7,11,12/E:(3,4)(5,6)/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s7;s9;d1;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-3.4006,4.7027,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.0449,5.4675,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-3.7407,3.7624,0;-2.4161,4.8783,0;.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;-4.4272,5.1454,0;-3.6625,5.7897,0;-4.367,5.8499,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-1.3894,4.4357,0;

Duplicates ChEBI180232

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180232.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180232.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180232.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	NOTFZGFABLVTIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
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	2.89
logP	2.5199
PSA	26.3
MR	49.355
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.79012
PM7_Total_Energy_ev	-2063.10796
PM7_Electronic_Energy_ev	-11876.74771
PM7_Dipole_Debye	2.22113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.753
PM7_LUMO_Energy_ev	1.033
PM7_COSMO_Area_square_ang	225.43
PM7_COSMO_Volue_cubic_ang	232.36
PM7_Electron_Affinity_ev	-1.033
PM7_Ionization_Energy_ev	10.753
PM7_Energy_Gap_ev	11.786
PM7_Global_Hardness_ev	5.893
PM7_Global_Softness_ev	0.1696928559307653
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.47325
PM7_Electrophilicity_ev	2.004038689971152
OPENEYE_Name	2-cyclohexylethyl acetate
SMILES	C(=O)(C)OCCC1CCCCC1
Canonical_SMILES	CC(=O)OCCC1CCCCC1
InChI	1/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3
InChI_3D	1S/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3
AuxInfo	1/0/N:8,2,3,4,5,6,9,10,1,7,11,12/E:(3,4)(5,6)/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s7;s9;d1;s1s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-3.4006,4.7027,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.0449,5.4675,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-3.7407,3.7624,0;-2.4161,4.8783,0;.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;-4.4272,5.1454,0;-3.6625,5.7897,0;-4.367,5.8499,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-1.3894,4.4357,0;
Duplicates	ChEBI180232
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180232.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180232.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180232.sdf