CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43098 (13208)

Formula C₇H₁₆

MW 100.2

InChIKey IMNFDUFMRHMDMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 2.9767

PSA 0

MR 35.763

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.65558

PM7_Total_Energy_ev -1076.76206

PM7_Electronic_Energy_ev -5422.28413

PM7_Dipole_Debye 0.03775

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.083

PM7_LUMO_Energy_ev 3.918

PM7_COSMO_Area_square_ang 175.9

PM7_COSMO_Volue_cubic_ang 166.13

PM7_Electron_Affinity_ev -3.918

PM7_Ionization_Energy_ev 11.083

PM7_Energy_Gap_ev 15.001

PM7_Global_Hardness_ev 7.5005

PM7_Global_Softness_ev 0.13332444503699753

PM7_Chemical_Potential_ev -3.5825

PM7_Electronigativity_ev 3.5825

PM7_Back_Donation_Energy_ev -1.875125

PM7_Electrophilicity_ev 0.8555633791080595

OPENEYE_Name heptane

SMILES CCCCCCC

Canonical_SMILES CCCCCCC

InChI 1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

InChI_3D 1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:23nCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;0,6,0;0,1,0;0,5,0;0,2,0;0,4,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,6,0;.5,6,0;0,6.5,0;-.5,1,0;.5,1,0;.5,5,0;-.5,5,0;.5,2,0;-.5,2,0;.5,4,0;-.5,4,0;-.5,3,0;.5,3,0;

Duplicates ChEBI43098

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43098.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43098.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43098.sdf

Formula	C₇H₁₆
MW	100.2
InChIKey	IMNFDUFMRHMDMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	2.9767
PSA	0
MR	35.763
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.65558
PM7_Total_Energy_ev	-1076.76206
PM7_Electronic_Energy_ev	-5422.28413
PM7_Dipole_Debye	0.03775
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.083
PM7_LUMO_Energy_ev	3.918
PM7_COSMO_Area_square_ang	175.9
PM7_COSMO_Volue_cubic_ang	166.13
PM7_Electron_Affinity_ev	-3.918
PM7_Ionization_Energy_ev	11.083
PM7_Energy_Gap_ev	15.001
PM7_Global_Hardness_ev	7.5005
PM7_Global_Softness_ev	0.13332444503699753
PM7_Chemical_Potential_ev	-3.5825
PM7_Electronigativity_ev	3.5825
PM7_Back_Donation_Energy_ev	-1.875125
PM7_Electrophilicity_ev	0.8555633791080595
OPENEYE_Name	heptane
SMILES	CCCCCCC
Canonical_SMILES	CCCCCCC
InChI	1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
InChI_3D	1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:23nCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;0,6,0;0,1,0;0,5,0;0,2,0;0,4,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,6,0;.5,6,0;0,6.5,0;-.5,1,0;.5,1,0;.5,5,0;-.5,5,0;.5,2,0;-.5,2,0;.5,4,0;-.5,4,0;-.5,3,0;.5,3,0;
Duplicates	ChEBI43098
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43098.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43098.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43098.sdf