CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32892 (10419)

Formula C₉H₂₀

MW 128.26

InChIKey BKIMMITUMNQMOS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 9

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 1

XLogP3 0

XLogP 5.2

logP 3.7569

PSA 0

MR 45.377

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.64783

PM7_Total_Energy_ev -1376.68377

PM7_Electronic_Energy_ev -7688.21563

PM7_Dipole_Debye 0.038

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.038

PM7_LUMO_Energy_ev 3.86

PM7_COSMO_Area_square_ang 216.06

PM7_COSMO_Volue_cubic_ang 210.01

PM7_Electron_Affinity_ev -3.86

PM7_Ionization_Energy_ev 11.038

PM7_Energy_Gap_ev 14.898

PM7_Global_Hardness_ev 7.449

PM7_Global_Softness_ev 0.13424620754463687

PM7_Chemical_Potential_ev -3.589

PM7_Electronigativity_ev 3.589

PM7_Back_Donation_Energy_ev -1.86225

PM7_Electrophilicity_ev 0.8646073969660357

OPENEYE_Name nonane

SMILES CCCCCCCCC

Canonical_SMILES CCCCCCCCC

InChI 1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3

InChI_3D 1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:29nCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;0,8,0;0,1,0;0,7,0;0,2,0;0,6,0;0,3,0;0,5,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;.5,8,0;-.5,8,0;0,8.5,0;-.5,1,0;.5,1,0;-.5,7,0;.5,7,0;-.5,2,0;.5,2,0;-.5,6,0;.5,6,0;-.5,3,0;.5,3,0;-.5,5,0;.5,5,0;-.5,4,0;.5,4,0;

Duplicates ChEBI32892

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32892.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32892.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32892.sdf

Formula	C₉H₂₀
MW	128.26
InChIKey	BKIMMITUMNQMOS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	9
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	1
XLogP3	0
XLogP	5.2
logP	3.7569
PSA	0
MR	45.377
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.64783
PM7_Total_Energy_ev	-1376.68377
PM7_Electronic_Energy_ev	-7688.21563
PM7_Dipole_Debye	0.038
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.038
PM7_LUMO_Energy_ev	3.86
PM7_COSMO_Area_square_ang	216.06
PM7_COSMO_Volue_cubic_ang	210.01
PM7_Electron_Affinity_ev	-3.86
PM7_Ionization_Energy_ev	11.038
PM7_Energy_Gap_ev	14.898
PM7_Global_Hardness_ev	7.449
PM7_Global_Softness_ev	0.13424620754463687
PM7_Chemical_Potential_ev	-3.589
PM7_Electronigativity_ev	3.589
PM7_Back_Donation_Energy_ev	-1.86225
PM7_Electrophilicity_ev	0.8646073969660357
OPENEYE_Name	nonane
SMILES	CCCCCCCCC
Canonical_SMILES	CCCCCCCCC
InChI	1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
InChI_3D	1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:29nCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;0,8,0;0,1,0;0,7,0;0,2,0;0,6,0;0,3,0;0,5,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;.5,8,0;-.5,8,0;0,8.5,0;-.5,1,0;.5,1,0;-.5,7,0;.5,7,0;-.5,2,0;.5,2,0;-.5,6,0;.5,6,0;-.5,3,0;.5,3,0;-.5,5,0;.5,5,0;-.5,4,0;.5,4,0;
Duplicates	ChEBI32892
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32892.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32892.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32892.sdf