CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179878_s0 (95796)

Formula C₉H₁₈O₂

MW 158.24

InChIKey QICIMADZMWGDTQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 4

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 3.05

logP 2.5183

PSA 26.3

MR 46.662

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.15409

PM7_Total_Energy_ev -1940.3622

PM7_Electronic_Energy_ev -10947.35833

PM7_Dipole_Debye 2.12382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.7

PM7_LUMO_Energy_ev 1.097

PM7_COSMO_Area_square_ang 224.1

PM7_COSMO_Volue_cubic_ang 227.17

PM7_Electron_Affinity_ev -1.097

PM7_Ionization_Energy_ev 10.7

PM7_Energy_Gap_ev 11.797

PM7_Global_Hardness_ev 5.8985

PM7_Global_Softness_ev 0.16953462744765618

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.474625

PM7_Electrophilicity_ev 1.9542597482410782

OPENEYE_Name [(1~{R})-1-ethylpentyl] acetate

SMILES C(=O)(C)OC(CC)CCCC

Canonical_SMILES CCCC[C@H](OC(=O)C)CC

InChI 1/C9H18O2/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3

InChI_3D 1S/C9H18O2/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3/t9-/m1/s1

AuxInfo 1/0/N:3,4,2,5,6,7,8,1,9,10,11/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s7;s6s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-.5,-.866,0;-1.5,4.866,0;-3.5,.866,0;-1.5,3.866,0;-2.5,.866,0;-1.5,2.866,0;-1.5,1.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,4.866,0;-1,4.866,0;-1.5,5.366,0;-3.5,.366,0;-3.5,1.366,0;-4,.866,0;-2,3.866,0;-1,3.866,0;-2.5,1.366,0;-2.5,.366,0;-1,2.866,0;-2,2.866,0;-1,1.866,0;-2,1.866,0;-1.5,.366,0;

Duplicates ChEBI179878_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179878_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179878_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179878_s0.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	QICIMADZMWGDTQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	4
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	3.05
logP	2.5183
PSA	26.3
MR	46.662
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.15409
PM7_Total_Energy_ev	-1940.3622
PM7_Electronic_Energy_ev	-10947.35833
PM7_Dipole_Debye	2.12382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.7
PM7_LUMO_Energy_ev	1.097
PM7_COSMO_Area_square_ang	224.1
PM7_COSMO_Volue_cubic_ang	227.17
PM7_Electron_Affinity_ev	-1.097
PM7_Ionization_Energy_ev	10.7
PM7_Energy_Gap_ev	11.797
PM7_Global_Hardness_ev	5.8985
PM7_Global_Softness_ev	0.16953462744765618
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.474625
PM7_Electrophilicity_ev	1.9542597482410782
OPENEYE_Name	[(1~{R})-1-ethylpentyl] acetate
SMILES	C(=O)(C)OC(CC)CCCC
Canonical_SMILES	CCCC[C@H](OC(=O)C)CC
InChI	1/C9H18O2/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3
InChI_3D	1S/C9H18O2/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3/t9-/m1/s1
AuxInfo	1/0/N:3,4,2,5,6,7,8,1,9,10,11/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s5;s7;s6s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-.5,-.866,0;-1.5,4.866,0;-3.5,.866,0;-1.5,3.866,0;-2.5,.866,0;-1.5,2.866,0;-1.5,1.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,4.866,0;-1,4.866,0;-1.5,5.366,0;-3.5,.366,0;-3.5,1.366,0;-4,.866,0;-2,3.866,0;-1,3.866,0;-2.5,1.366,0;-2.5,.366,0;-1,2.866,0;-2,2.866,0;-1,1.866,0;-2,1.866,0;-1.5,.366,0;
Duplicates	ChEBI179878_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179878_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179878_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179878_s0.sdf