CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100031_p7 (34)

Formula C₁₆H₂₀N₉

MW 338.39

InChIKey YUVQKQXYTRSMCD-IQFUICLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.6809

PSA 124.17

MR 103.441

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 309.18986

PM7_Total_Energy_ev -3901.56821

PM7_Electronic_Energy_ev -30458.98874

PM7_Dipole_Debye 5.04153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.264

PM7_LUMO_Energy_ev -5.126

PM7_COSMO_Area_square_ang 356.02

PM7_COSMO_Volue_cubic_ang 394.29

PM7_Electron_Affinity_ev 5.126

PM7_Ionization_Energy_ev 11.264

PM7_Energy_Gap_ev 6.138

PM7_Global_Hardness_ev 3.069

PM7_Global_Softness_ev 0.3258390355164549

PM7_Chemical_Potential_ev -8.195

PM7_Electronigativity_ev 8.195

PM7_Back_Donation_Energy_ev -0.76725

PM7_Electrophilicity_ev 10.941353046594982

OPENEYE_Name 3-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine

SMILES c1ccc(cc1)N2CC[NH+](CC2)Cc3nc4c(nc(nc4N)N)nn3

Canonical_SMILES Nc1nc(N)c2c(n1)nnc(n2)C[NH+]1CCN(CC1)c1ccccc1

InChI 1/C16H19N9/c17-14-13-15(21-16(18)20-14)23-22-12(19-13)10-24-6-8-25(9-7-24)11-4-2-1-3-5-11/h1-5H,6-10H2,(H4,17,18,20,21,23)/p+1/fC16H20N9/h24H,17-18H2/q+1

InChI_3D 1S/C16H19N9/c17-14-13-15(21-16(18)20-14)23-22-12(19-13)10-24-6-8-25(9-7-24)11-4-2-1-3-5-11/h1-5H,6-10H2,(H4,17,18,20,21,23)/p+1

AuxInfo 1/1/N:1,2,3,4,5,14,15,12,13,16,7,10,6,9,8,11,24,25,17,20,18,21,19,23,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCNNNNNNN+NNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;;;s12;s13;s10;s6d10;s8d11;s8;d9s11;s10d19;s7s12s13;s14s15s16;s9;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s24;s24;s25;s25;s23;/rC:6.6589,-5.6416,0;5.6752,-5.4618,0;7.3109,-4.8834,0;5.3401,-4.5141,0;6.9758,-3.9357,0;.8733,.494,0;5.9887,-3.7463,0;.8792,1.5012,0;;2.6135,.4839,0;-.8585,1.51,0;4.6716,-2.6235,0;6.3071,-2.0452,0;4.3365,-1.6759,0;5.972,-1.0976,0;3.4759,-.0223,0;1.7378,-.0118,0;.0102,2.0112,0;1.7496,2.0024,0;-.8635,.5044,0;2.6195,1.491,0;5.6553,-2.8035,0;4.9851,-.9083,0;-.0069,-1,0;-1.7232,2.0123,0;6.8256,-6.113,0;5.3509,-5.8424,0;7.8024,-4.9754,0;4.8482,-4.4243,0;7.3018,-3.5566,0;4.6679,-3.1235,0;4.1785,-2.7063,0;6.7426,-1.7995,0;6.6243,-2.4317,0;3.9017,-1.9228,0;4.0171,-1.2912,0;5.9785,-.5976,0;6.4654,-1.0162,0;3.729,.4088,0;3.2228,-.4535,0;.4243,-1.253,0;-.4417,-1.247,0;-2.1569,1.7634,0;-1.7219,2.5123,0;5.1613,-.4404,0;

Duplicates CHEMBL100031_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100031_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100031_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100031_p7.sdf

Formula	C₁₆H₂₀N₉
MW	338.39
InChIKey	YUVQKQXYTRSMCD-IQFUICLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.6809
PSA	124.17
MR	103.441
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	309.18986
PM7_Total_Energy_ev	-3901.56821
PM7_Electronic_Energy_ev	-30458.98874
PM7_Dipole_Debye	5.04153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.264
PM7_LUMO_Energy_ev	-5.126
PM7_COSMO_Area_square_ang	356.02
PM7_COSMO_Volue_cubic_ang	394.29
PM7_Electron_Affinity_ev	5.126
PM7_Ionization_Energy_ev	11.264
PM7_Energy_Gap_ev	6.138
PM7_Global_Hardness_ev	3.069
PM7_Global_Softness_ev	0.3258390355164549
PM7_Chemical_Potential_ev	-8.195
PM7_Electronigativity_ev	8.195
PM7_Back_Donation_Energy_ev	-0.76725
PM7_Electrophilicity_ev	10.941353046594982
OPENEYE_Name	3-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine
SMILES	c1ccc(cc1)N2CC[NH+](CC2)Cc3nc4c(nc(nc4N)N)nn3
Canonical_SMILES	Nc1nc(N)c2c(n1)nnc(n2)C[NH+]1CCN(CC1)c1ccccc1
InChI	1/C16H19N9/c17-14-13-15(21-16(18)20-14)23-22-12(19-13)10-24-6-8-25(9-7-24)11-4-2-1-3-5-11/h1-5H,6-10H2,(H4,17,18,20,21,23)/p+1/fC16H20N9/h24H,17-18H2/q+1
InChI_3D	1S/C16H19N9/c17-14-13-15(21-16(18)20-14)23-22-12(19-13)10-24-6-8-25(9-7-24)11-4-2-1-3-5-11/h1-5H,6-10H2,(H4,17,18,20,21,23)/p+1
AuxInfo	1/1/N:1,2,3,4,5,14,15,12,13,16,7,10,6,9,8,11,24,25,17,20,18,21,19,23,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCNNNNNNN+NNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;;;;s12;s13;s10;s6d10;s8d11;s8;d9s11;s10d19;s7s12s13;s14s15s16;s9;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s24;s24;s25;s25;s23;/rC:6.6589,-5.6416,0;5.6752,-5.4618,0;7.3109,-4.8834,0;5.3401,-4.5141,0;6.9758,-3.9357,0;.8733,.494,0;5.9887,-3.7463,0;.8792,1.5012,0;;2.6135,.4839,0;-.8585,1.51,0;4.6716,-2.6235,0;6.3071,-2.0452,0;4.3365,-1.6759,0;5.972,-1.0976,0;3.4759,-.0223,0;1.7378,-.0118,0;.0102,2.0112,0;1.7496,2.0024,0;-.8635,.5044,0;2.6195,1.491,0;5.6553,-2.8035,0;4.9851,-.9083,0;-.0069,-1,0;-1.7232,2.0123,0;6.8256,-6.113,0;5.3509,-5.8424,0;7.8024,-4.9754,0;4.8482,-4.4243,0;7.3018,-3.5566,0;4.6679,-3.1235,0;4.1785,-2.7063,0;6.7426,-1.7995,0;6.6243,-2.4317,0;3.9017,-1.9228,0;4.0171,-1.2912,0;5.9785,-.5976,0;6.4654,-1.0162,0;3.729,.4088,0;3.2228,-.4535,0;.4243,-1.253,0;-.4417,-1.247,0;-2.1569,1.7634,0;-1.7219,2.5123,0;5.1613,-.4404,0;
Duplicates	CHEMBL100031_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100031_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100031_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100031_p7.sdf