CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179998 (95914)

Formula C₇H₁₄O₂

MW 130.19

InChIKey OUGPMNMLWKSBRI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 9

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 2.3

logP 2.3756

PSA 26.3

MR 37.437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.51796

PM7_Total_Energy_ev -1640.01969

PM7_Electronic_Energy_ev -7681.30979

PM7_Dipole_Debye 2.1669

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.958

PM7_LUMO_Energy_ev 0.779

PM7_COSMO_Area_square_ang 192.31

PM7_COSMO_Volue_cubic_ang 184.19

PM7_Electron_Affinity_ev -0.779

PM7_Ionization_Energy_ev 10.958

PM7_Energy_Gap_ev 11.737

PM7_Global_Hardness_ev 5.8685

PM7_Global_Softness_ev 0.1704012950498424

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -1.467125

PM7_Electrophilicity_ev 2.206953246144671

OPENEYE_Name hexyl formate

SMILES C(=O)OCCCCCC

Canonical_SMILES CCCCCCOC=O

InChI 1/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3

InChI_3D 1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3

AuxInfo 1/0/N:2,3,4,5,6,7,1,8,9/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;d1;s1s7;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-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;-6.5,-1.366,0;-6.5,-.366,0;-7,-.866,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-1.366,0;-1.5,-.366,0;

Duplicates ChEBI179998

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179998.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179998.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179998.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	OUGPMNMLWKSBRI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	9
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	2.3
logP	2.3756
PSA	26.3
MR	37.437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.51796
PM7_Total_Energy_ev	-1640.01969
PM7_Electronic_Energy_ev	-7681.30979
PM7_Dipole_Debye	2.1669
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.958
PM7_LUMO_Energy_ev	0.779
PM7_COSMO_Area_square_ang	192.31
PM7_COSMO_Volue_cubic_ang	184.19
PM7_Electron_Affinity_ev	-0.779
PM7_Ionization_Energy_ev	10.958
PM7_Energy_Gap_ev	11.737
PM7_Global_Hardness_ev	5.8685
PM7_Global_Softness_ev	0.1704012950498424
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-1.467125
PM7_Electrophilicity_ev	2.206953246144671
OPENEYE_Name	hexyl formate
SMILES	C(=O)OCCCCCC
Canonical_SMILES	CCCCCCOC=O
InChI	1/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3
InChI_3D	1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3
AuxInfo	1/0/N:2,3,4,5,6,7,1,8,9/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;d1;s1s7;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-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;-6.5,-1.366,0;-6.5,-.366,0;-7,-.866,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-1.366,0;-1.5,-.366,0;
Duplicates	ChEBI179998
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179998.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179998.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179998.sdf