CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179884_s0 (95802)

Formula C₉H₁₈O₂

MW 158.24

InChIKey PPJCPDSDDKESKL-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 7

Unbranched_Chain 5

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 3.33

logP 3.1542

PSA 26.3

MR 47.051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.18931

PM7_Total_Energy_ev -1940.02696

PM7_Electronic_Energy_ev -10730.50291

PM7_Dipole_Debye 2.04125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.833

PM7_LUMO_Energy_ev 0.875

PM7_COSMO_Area_square_ang 224.51

PM7_COSMO_Volue_cubic_ang 228.1

PM7_Electron_Affinity_ev -0.875

PM7_Ionization_Energy_ev 10.833

PM7_Energy_Gap_ev 11.708

PM7_Global_Hardness_ev 5.854

PM7_Global_Softness_ev 0.1708233686368295

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -1.4635

PM7_Electrophilicity_ev 2.1173933208062863

OPENEYE_Name [(1~{R})-1-ethylhexyl] formate

SMILES C(=O)OC(CC)CCCCC

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

InChI 1/C9H18O2/c1-3-5-6-7-9(4-2)11-8-10/h8-9H,3-7H2,1-2H3

InChI_3D 1S/C9H18O2/c1-3-5-6-7-9(4-2)11-8-10/h8-9H,3-7H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,1,9,10,11/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s6;s7;s5s8;d1;s1s9;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-1.5,4.134,0;-1.5,-2.866,0;-1.5,3.134,0;-1.5,-1.866,0;-1.5,2.134,0;-1.5,1.134,0;-1.5,.134,0;-1.5,-.866,0;1,0,0;-.5,-.866,0;-.25,.433,0;-2,4.134,0;-1,4.134,0;-1.5,4.634,0;-1,-2.866,0;-2,-2.866,0;-1.5,-3.366,0;-1,3.134,0;-2,3.134,0;-2,-1.866,0;-1,-1.866,0;-1,2.134,0;-2,2.134,0;-2,1.134,0;-1,1.134,0;-2,.134,0;-1,.134,0;-2,-.866,0;

Duplicates ChEBI179884_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179884_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179884_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179884_s0.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	PPJCPDSDDKESKL-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	7
Unbranched_Chain	5
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	3.33
logP	3.1542
PSA	26.3
MR	47.051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.18931
PM7_Total_Energy_ev	-1940.02696
PM7_Electronic_Energy_ev	-10730.50291
PM7_Dipole_Debye	2.04125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.833
PM7_LUMO_Energy_ev	0.875
PM7_COSMO_Area_square_ang	224.51
PM7_COSMO_Volue_cubic_ang	228.1
PM7_Electron_Affinity_ev	-0.875
PM7_Ionization_Energy_ev	10.833
PM7_Energy_Gap_ev	11.708
PM7_Global_Hardness_ev	5.854
PM7_Global_Softness_ev	0.1708233686368295
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-1.4635
PM7_Electrophilicity_ev	2.1173933208062863
OPENEYE_Name	[(1~{R})-1-ethylhexyl] formate
SMILES	C(=O)OC(CC)CCCCC
Canonical_SMILES	CCCCC[C@H](OC=O)CC
InChI	1/C9H18O2/c1-3-5-6-7-9(4-2)11-8-10/h8-9H,3-7H2,1-2H3
InChI_3D	1S/C9H18O2/c1-3-5-6-7-9(4-2)11-8-10/h8-9H,3-7H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,1,9,10,11/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s6;s7;s5s8;d1;s1s9;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;/rC:;-1.5,4.134,0;-1.5,-2.866,0;-1.5,3.134,0;-1.5,-1.866,0;-1.5,2.134,0;-1.5,1.134,0;-1.5,.134,0;-1.5,-.866,0;1,0,0;-.5,-.866,0;-.25,.433,0;-2,4.134,0;-1,4.134,0;-1.5,4.634,0;-1,-2.866,0;-2,-2.866,0;-1.5,-3.366,0;-1,3.134,0;-2,3.134,0;-2,-1.866,0;-1,-1.866,0;-1,2.134,0;-2,2.134,0;-2,1.134,0;-1,1.134,0;-2,.134,0;-1,.134,0;-2,-.866,0;
Duplicates	ChEBI179884_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179884_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179884_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179884_s0.sdf