CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101419_p7 (1498)

Formula C₉H₂₄N₄

MW 188.32

InChIKey XHTVDMDQVFYPOY-QOXGILGLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 37

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 1.4571

PSA 103.53

MR 59.4046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 306.37031

PM7_Total_Energy_ev -2160.68121

PM7_Electronic_Energy_ev -13310.2938

PM7_Dipole_Debye 11.33587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.088

PM7_LUMO_Energy_ev -5.661

PM7_COSMO_Area_square_ang 272.91

PM7_COSMO_Volue_cubic_ang 270.67

PM7_Electron_Affinity_ev 5.661

PM7_Ionization_Energy_ev 16.088

PM7_Energy_Gap_ev 10.427

PM7_Global_Hardness_ev 5.2135

PM7_Global_Softness_ev 0.19180972475304497

PM7_Chemical_Potential_ev -10.8745

PM7_Electronigativity_ev 10.8745

PM7_Back_Donation_Energy_ev -1.303375

PM7_Electrophilicity_ev 11.341205548096289

OPENEYE_Name 8-azaniumyloctyl(diaminomethylene)ammonium

SMILES C(=[NH+]CCCCCCCC[NH3+])(N)N

Canonical_SMILES [NH3+]CCCCCCCC[NH]=C(N)N

InChI 1/C9H22N4/c10-7-5-3-1-2-4-6-8-13-9(11)12/h1-8,10H2,(H4,11,12,13)/p+2/fC9H24N4/h10,13H,11-12H2/q+2

InChI_3D 1S/C9H23N4/c10-7-5-3-1-2-4-6-8-13-9(11)12/h13H,1-8,10-12H2/p+1

AuxInfo 1/1/N:3,2,5,4,7,6,9,8,1,13,11,12,10/E:(11,12)/F:m/E:m/rA:37nCCCCCCCCCN+NNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;d1s8;s1;s1;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s10;s13;/rC:;3,3.4641,0;3.866,2.9641,0;2.5,2.5981,0;4.7321,2.4641,0;2,1.7321,0;5.5981,1.9641,0;1.5,.866,0;6.4641,1.4641,0;1,0,0;-.5,-.866,0;-.5,.866,0;7.3301,.9641,0;3.25,3.8971,0;2.567,3.7141,0;3.616,2.5311,0;4.116,3.3971,0;2.067,2.8481,0;2.933,2.3481,0;4.4821,2.0311,0;4.9821,2.8971,0;2.433,1.4821,0;1.567,1.9821,0;5.3481,1.5311,0;5.8481,2.3971,0;1.933,.616,0;1.067,1.116,0;6.2141,1.0311,0;6.7141,1.8971,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;7.0801,.5311,0;7.5801,1.3971,0;1.25,-.433,0;7.7631,.7141,0;

Duplicates CHEMBL101419_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101419_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101419_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101419_p7.sdf

Formula	C₉H₂₄N₄
MW	188.32
InChIKey	XHTVDMDQVFYPOY-QOXGILGLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	37
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	1.4571
PSA	103.53
MR	59.4046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	306.37031
PM7_Total_Energy_ev	-2160.68121
PM7_Electronic_Energy_ev	-13310.2938
PM7_Dipole_Debye	11.33587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.088
PM7_LUMO_Energy_ev	-5.661
PM7_COSMO_Area_square_ang	272.91
PM7_COSMO_Volue_cubic_ang	270.67
PM7_Electron_Affinity_ev	5.661
PM7_Ionization_Energy_ev	16.088
PM7_Energy_Gap_ev	10.427
PM7_Global_Hardness_ev	5.2135
PM7_Global_Softness_ev	0.19180972475304497
PM7_Chemical_Potential_ev	-10.8745
PM7_Electronigativity_ev	10.8745
PM7_Back_Donation_Energy_ev	-1.303375
PM7_Electrophilicity_ev	11.341205548096289
OPENEYE_Name	8-azaniumyloctyl(diaminomethylene)ammonium
SMILES	C(=[NH+]CCCCCCCC[NH3+])(N)N
Canonical_SMILES	[NH3+]CCCCCCCC[NH]=C(N)N
InChI	1/C9H22N4/c10-7-5-3-1-2-4-6-8-13-9(11)12/h1-8,10H2,(H4,11,12,13)/p+2/fC9H24N4/h10,13H,11-12H2/q+2
InChI_3D	1S/C9H23N4/c10-7-5-3-1-2-4-6-8-13-9(11)12/h13H,1-8,10-12H2/p+1
AuxInfo	1/1/N:3,2,5,4,7,6,9,8,1,13,11,12,10/E:(11,12)/F:m/E:m/rA:37nCCCCCCCCCN+NNN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;d1s8;s1;s1;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s10;s13;/rC:;3,3.4641,0;3.866,2.9641,0;2.5,2.5981,0;4.7321,2.4641,0;2,1.7321,0;5.5981,1.9641,0;1.5,.866,0;6.4641,1.4641,0;1,0,0;-.5,-.866,0;-.5,.866,0;7.3301,.9641,0;3.25,3.8971,0;2.567,3.7141,0;3.616,2.5311,0;4.116,3.3971,0;2.067,2.8481,0;2.933,2.3481,0;4.4821,2.0311,0;4.9821,2.8971,0;2.433,1.4821,0;1.567,1.9821,0;5.3481,1.5311,0;5.8481,2.3971,0;1.933,.616,0;1.067,1.116,0;6.2141,1.0311,0;6.7141,1.8971,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0;-1,.866,0;7.0801,.5311,0;7.5801,1.3971,0;1.25,-.433,0;7.7631,.7141,0;
Duplicates	CHEMBL101419_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101419_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101419_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101419_p7.sdf