CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103880_p7 (3999)

Formula C₉H₂₄N₂

MW 160.3

InChIKey TVQLXMVGEZHTMA-BDWYWSSMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 35

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP -0.2379

PSA 44.25

MR 53.4015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 300.98009

PM7_Total_Energy_ev -1787.78174

PM7_Electronic_Energy_ev -10885.82988

PM7_Dipole_Debye 10.92732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.419

PM7_LUMO_Energy_ev -5.857

PM7_COSMO_Area_square_ang 251.49

PM7_COSMO_Volue_cubic_ang 247.89

PM7_Electron_Affinity_ev 5.857

PM7_Ionization_Energy_ev 17.419

PM7_Energy_Gap_ev 11.562

PM7_Global_Hardness_ev 5.781

PM7_Global_Softness_ev 0.1729804532087874

PM7_Chemical_Potential_ev -11.638

PM7_Electronigativity_ev 11.638

PM7_Back_Donation_Energy_ev -1.44525

PM7_Electrophilicity_ev 11.714499567548867

OPENEYE_Name 7-azaniumylheptyl(ethyl)ammonium

SMILES CC[NH2+]CCCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCCC[NH2+]CC

InChI 1/C9H22N2/c1-2-11-9-7-5-3-4-6-8-10/h11H,2-10H2,1H3/p+2/fC9H24N2/h10-11H/q+2

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

AuxInfo 1/1/N:1,7,2,3,4,5,6,8,9,10,11/F:m/rA:35nCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHH/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;s10;s11;/rC:;0,6,0;0,7,0;0,5,0;-1,7,0;0,4,0;0,1,0;-2,7,0;0,3,0;-3,7,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;.5,6,0;-.5,6,0;0,7.5,0;.5,7,0;.5,5,0;-.5,5,0;-1,6.5,0;-1,7.5,0;.5,4,0;-.5,4,0;-.5,1,0;.5,1,0;-2,6.5,0;-2,7.5,0;.5,3,0;-.5,3,0;-3,6.5,0;-3,7.5,0;-.5,2,0;-3.5,7,0;.5,2,0;

Duplicates CHEMBL103880_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103880_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103880_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103880_p7.sdf

Formula	C₉H₂₄N₂
MW	160.3
InChIKey	TVQLXMVGEZHTMA-BDWYWSSMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	35
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	-0.2379
PSA	44.25
MR	53.4015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	300.98009
PM7_Total_Energy_ev	-1787.78174
PM7_Electronic_Energy_ev	-10885.82988
PM7_Dipole_Debye	10.92732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.419
PM7_LUMO_Energy_ev	-5.857
PM7_COSMO_Area_square_ang	251.49
PM7_COSMO_Volue_cubic_ang	247.89
PM7_Electron_Affinity_ev	5.857
PM7_Ionization_Energy_ev	17.419
PM7_Energy_Gap_ev	11.562
PM7_Global_Hardness_ev	5.781
PM7_Global_Softness_ev	0.1729804532087874
PM7_Chemical_Potential_ev	-11.638
PM7_Electronigativity_ev	11.638
PM7_Back_Donation_Energy_ev	-1.44525
PM7_Electrophilicity_ev	11.714499567548867
OPENEYE_Name	7-azaniumylheptyl(ethyl)ammonium
SMILES	CC[NH2+]CCCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCCC[NH2+]CC
InChI	1/C9H22N2/c1-2-11-9-7-5-3-4-6-8-10/h11H,2-10H2,1H3/p+2/fC9H24N2/h10-11H/q+2
InChI_3D	1S/C9H22N2/c1-2-11-9-7-5-3-4-6-8-10/h11H,2-10H2,1H3/p+2
AuxInfo	1/1/N:1,7,2,3,4,5,6,8,9,10,11/F:m/rA:35nCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHH/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;s10;s11;/rC:;0,6,0;0,7,0;0,5,0;-1,7,0;0,4,0;0,1,0;-2,7,0;0,3,0;-3,7,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;.5,6,0;-.5,6,0;0,7.5,0;.5,7,0;.5,5,0;-.5,5,0;-1,6.5,0;-1,7.5,0;.5,4,0;-.5,4,0;-.5,1,0;.5,1,0;-2,6.5,0;-2,7.5,0;.5,3,0;-.5,3,0;-3,6.5,0;-3,7.5,0;-.5,2,0;-3.5,7,0;.5,2,0;
Duplicates	CHEMBL103880_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103880_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103880_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103880_p7.sdf