CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103880_p0 (3998)

Formula C₉H₂₂N₂

MW 158.29

InChIKey TVQLXMVGEZHTMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.5963

PSA 38.05

MR 50.8861

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.68842

PM7_Total_Energy_ev -1775.38337

PM7_Electronic_Energy_ev -10411.54108

PM7_Dipole_Debye 2.43194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev 3.265

PM7_COSMO_Area_square_ang 245.86

PM7_COSMO_Volue_cubic_ang 241.02

PM7_Electron_Affinity_ev -3.265

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 12.173

PM7_Global_Hardness_ev 6.0865

PM7_Global_Softness_ev 0.16429803663846218

PM7_Chemical_Potential_ev -2.8215

PM7_Electronigativity_ev 2.8215

PM7_Back_Donation_Energy_ev -1.521625

PM7_Electrophilicity_ev 0.6539770188121252

OPENEYE_Name ~{N}'-ethylheptane-1,7-diamine

SMILES CCNCCCCCCCN

Canonical_SMILES NCCCCCCCNCC

InChI 1/C9H22N2/c1-2-11-9-7-5-3-4-6-8-10/h11H,2-10H2,1H3

InChI_3D 1S/C9H22N2/c1-2-11-9-7-5-3-4-6-8-10/h11H,2-10H2,1H3

AuxInfo 1/0/N:1,7,2,3,4,5,6,8,9,10,11/rA:33nCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;s6;s8;s7s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-3.4641,4,0;-4.3301,4.5,0;-2.5981,3.5,0;-5.1962,5,0;-1.7321,3,0;0,1,0;-6.0622,5.5,0;-.866,2.5,0;-6.9282,6,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-3.2141,4.433,0;-3.7141,3.567,0;-4.5801,4.067,0;-4.0801,4.933,0;-2.3481,3.933,0;-2.8481,3.067,0;-5.4462,4.567,0;-4.9462,5.433,0;-1.4821,3.433,0;-1.9821,2.567,0;-.5,1,0;.5,1,0;-6.3122,5.067,0;-5.8122,5.933,0;-.616,2.933,0;-1.116,2.067,0;-7.3612,5.75,0;-6.9282,6.5,0;.433,2.25,0;

Duplicates CHEMBL103880_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103880_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103880_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103880_p0.sdf

Formula	C₉H₂₂N₂
MW	158.29
InChIKey	TVQLXMVGEZHTMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.5963
PSA	38.05
MR	50.8861
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.68842
PM7_Total_Energy_ev	-1775.38337
PM7_Electronic_Energy_ev	-10411.54108
PM7_Dipole_Debye	2.43194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	3.265
PM7_COSMO_Area_square_ang	245.86
PM7_COSMO_Volue_cubic_ang	241.02
PM7_Electron_Affinity_ev	-3.265
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	12.173
PM7_Global_Hardness_ev	6.0865
PM7_Global_Softness_ev	0.16429803663846218
PM7_Chemical_Potential_ev	-2.8215
PM7_Electronigativity_ev	2.8215
PM7_Back_Donation_Energy_ev	-1.521625
PM7_Electrophilicity_ev	0.6539770188121252
OPENEYE_Name	~{N}'-ethylheptane-1,7-diamine
SMILES	CCNCCCCCCCN
Canonical_SMILES	NCCCCCCCNCC
InChI	1/C9H22N2/c1-2-11-9-7-5-3-4-6-8-10/h11H,2-10H2,1H3
InChI_3D	1S/C9H22N2/c1-2-11-9-7-5-3-4-6-8-10/h11H,2-10H2,1H3
AuxInfo	1/0/N:1,7,2,3,4,5,6,8,9,10,11/rA:33nCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;s6;s8;s7s9;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-3.4641,4,0;-4.3301,4.5,0;-2.5981,3.5,0;-5.1962,5,0;-1.7321,3,0;0,1,0;-6.0622,5.5,0;-.866,2.5,0;-6.9282,6,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-3.2141,4.433,0;-3.7141,3.567,0;-4.5801,4.067,0;-4.0801,4.933,0;-2.3481,3.933,0;-2.8481,3.067,0;-5.4462,4.567,0;-4.9462,5.433,0;-1.4821,3.433,0;-1.9821,2.567,0;-.5,1,0;.5,1,0;-6.3122,5.067,0;-5.8122,5.933,0;-.616,2.933,0;-1.116,2.067,0;-7.3612,5.75,0;-6.9282,6.5,0;.433,2.25,0;
Duplicates	CHEMBL103880_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103880_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103880_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103880_p0.sdf