CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100031_p0 (33)

Formula C₁₆H₁₉N₉

MW 337.39

InChIKey YUVQKQXYTRSMCD-LFNRWQDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.4667

PSA 122.97

MR 102.479

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.84175

PM7_Total_Energy_ev -3894.33678

PM7_Electronic_Energy_ev -30001.96597

PM7_Dipole_Debye 5.77297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.112

PM7_LUMO_Energy_ev -2.137

PM7_COSMO_Area_square_ang 353.06

PM7_COSMO_Volue_cubic_ang 389.6

PM7_Electron_Affinity_ev 2.137

PM7_Ionization_Energy_ev 8.112

PM7_Energy_Gap_ev 5.975

PM7_Global_Hardness_ev 2.9875

PM7_Global_Softness_ev 0.33472803347280333

PM7_Chemical_Potential_ev -5.1245

PM7_Electronigativity_ev 5.1245

PM7_Back_Donation_Energy_ev -0.746875

PM7_Electrophilicity_ev 4.3950628033472805

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

SMILES c1ccc(cc1)N2CCN(CC2)Cc3nc4c(nc(nc4N)N)nn3

Canonical_SMILES Nc1nc(N)c2c(n1)nnc(n2)CN1CCN(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)/f/h17-18H2

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)

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:44nCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHH/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;/rC:8.668,-3.0703,0;7.7998,-3.5665,0;8.6781,-2.0703,0;6.9329,-3.0577,0;7.8112,-1.5614,0;.8733,.494,0;6.9342,-2.0525,0;.8792,1.5012,0;;2.6135,.4839,0;-.8585,1.51,0;5.2036,-2.0424,0;6.0818,-.5463,0;4.3368,-1.5336,0;5.2151,-.0375,0;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;6.0718,-1.5463,0;4.3383,-.5286,0;-.0069,-1,0;-1.7232,2.0123,0;9.0992,-3.3234,0;7.7969,-4.0665,0;9.1133,-1.8241,0;6.4988,-3.3058,0;7.8163,-1.0614,0;5.5229,-2.4271,0;4.8798,-2.4234,0;6.2567,-.0779,0;6.5734,-.6376,0;4.1633,-2.0025,0;3.8447,-1.4451,0;4.8979,.3491,0;5.5399,.3426,0;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;

Duplicates CHEMBL100031_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100031_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100031_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100031_p0.sdf

Formula	C₁₆H₁₉N₉
MW	337.39
InChIKey	YUVQKQXYTRSMCD-LFNRWQDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.4667
PSA	122.97
MR	102.479
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.84175
PM7_Total_Energy_ev	-3894.33678
PM7_Electronic_Energy_ev	-30001.96597
PM7_Dipole_Debye	5.77297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.112
PM7_LUMO_Energy_ev	-2.137
PM7_COSMO_Area_square_ang	353.06
PM7_COSMO_Volue_cubic_ang	389.6
PM7_Electron_Affinity_ev	2.137
PM7_Ionization_Energy_ev	8.112
PM7_Energy_Gap_ev	5.975
PM7_Global_Hardness_ev	2.9875
PM7_Global_Softness_ev	0.33472803347280333
PM7_Chemical_Potential_ev	-5.1245
PM7_Electronigativity_ev	5.1245
PM7_Back_Donation_Energy_ev	-0.746875
PM7_Electrophilicity_ev	4.3950628033472805
OPENEYE_Name	3-[(4-phenylpiperazin-1-yl)methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-diamine
SMILES	c1ccc(cc1)N2CCN(CC2)Cc3nc4c(nc(nc4N)N)nn3
Canonical_SMILES	Nc1nc(N)c2c(n1)nnc(n2)CN1CCN(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)/f/h17-18H2
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)
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:44nCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHH/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;/rC:8.668,-3.0703,0;7.7998,-3.5665,0;8.6781,-2.0703,0;6.9329,-3.0577,0;7.8112,-1.5614,0;.8733,.494,0;6.9342,-2.0525,0;.8792,1.5012,0;;2.6135,.4839,0;-.8585,1.51,0;5.2036,-2.0424,0;6.0818,-.5463,0;4.3368,-1.5336,0;5.2151,-.0375,0;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;6.0718,-1.5463,0;4.3383,-.5286,0;-.0069,-1,0;-1.7232,2.0123,0;9.0992,-3.3234,0;7.7969,-4.0665,0;9.1133,-1.8241,0;6.4988,-3.3058,0;7.8163,-1.0614,0;5.5229,-2.4271,0;4.8798,-2.4234,0;6.2567,-.0779,0;6.5734,-.6376,0;4.1633,-2.0025,0;3.8447,-1.4451,0;4.8979,.3491,0;5.5399,.3426,0;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;
Duplicates	CHEMBL100031_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100031_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100031_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100031_p0.sdf