CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179932 (95853)

Formula C₈H₁₆O₂

MW 144.21

InChIKey XEAMDSXSXYAICO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 10

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 2.79

logP 2.7657

PSA 26.3

MR 42.244

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.50665

PM7_Total_Energy_ev -1789.98024

PM7_Electronic_Energy_ev -8874.07226

PM7_Dipole_Debye 2.14769

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.953

PM7_LUMO_Energy_ev 0.779

PM7_COSMO_Area_square_ang 212.53

PM7_COSMO_Volue_cubic_ang 205.86

PM7_Electron_Affinity_ev -0.779

PM7_Ionization_Energy_ev 10.953

PM7_Energy_Gap_ev 11.732

PM7_Global_Hardness_ev 5.866

PM7_Global_Softness_ev 0.17047391749062393

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -1.4665

PM7_Electrophilicity_ev 2.2057252812819637

OPENEYE_Name heptyl formate

SMILES C(=O)OCCCCCCC

Canonical_SMILES CCCCCCCOC=O

InChI 1/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3

InChI_3D 1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3

AuxInfo 1/0/N:2,3,4,5,6,7,8,1,9,10/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;d1;s1s8;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;1,0,0;-.5,-.866,0;-.25,.433,0;-7.5,-.366,0;-8,-.866,0;-7.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-1.366,0;-1.5,-.366,0;

Duplicates ChEBI179932

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179932.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179932.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179932.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	XEAMDSXSXYAICO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	10
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	2.79
logP	2.7657
PSA	26.3
MR	42.244
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.50665
PM7_Total_Energy_ev	-1789.98024
PM7_Electronic_Energy_ev	-8874.07226
PM7_Dipole_Debye	2.14769
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.953
PM7_LUMO_Energy_ev	0.779
PM7_COSMO_Area_square_ang	212.53
PM7_COSMO_Volue_cubic_ang	205.86
PM7_Electron_Affinity_ev	-0.779
PM7_Ionization_Energy_ev	10.953
PM7_Energy_Gap_ev	11.732
PM7_Global_Hardness_ev	5.866
PM7_Global_Softness_ev	0.17047391749062393
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-1.4665
PM7_Electrophilicity_ev	2.2057252812819637
OPENEYE_Name	heptyl formate
SMILES	C(=O)OCCCCCCC
Canonical_SMILES	CCCCCCCOC=O
InChI	1/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3
InChI_3D	1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3
AuxInfo	1/0/N:2,3,4,5,6,7,8,1,9,10/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;d1;s1s8;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;1,0,0;-.5,-.866,0;-.25,.433,0;-7.5,-.366,0;-8,-.866,0;-7.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-4.5,-1.366,0;-4.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-1.366,0;-1.5,-.366,0;
Duplicates	ChEBI179932
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179932.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179932.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179932.sdf