CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193485 (2535983)

Formula C₁₆H₁₃N₇O

MW 319.33

InChIKey UPQDHMWPZKHHMN-LFNRWQDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 2.9099

PSA 128.76

MR 90.7228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.73386

PM7_Total_Energy_ev -3737.37629

PM7_Electronic_Energy_ev -26088.14788

PM7_Dipole_Debye 3.59286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 328.11

PM7_COSMO_Volue_cubic_ang 351.24

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 2.9849864502280656

OPENEYE_Name 4-[4-(2,4-diaminoquinazolin-6-yl)triazol-1-yl]phenol

SMILES c1cc2c(cc1c3cn(nn3)c4ccc(cc4)O)c(nc(n2)N)N

Canonical_SMILES Oc1ccc(cc1)n1nnc(c1)c1ccc2c(c1)c(N)nc(n2)N

InChI 1/C16H13N7O/c17-15-12-7-9(1-6-13(12)19-16(18)20-15)14-8-23(22-21-14)10-2-4-11(24)5-3-10/h1-8,24H,(H4,17,18,19,20)/f/h17-18H2

InChI_3D 1S/C16H13N7O/c17-15-12-7-9(1-6-13(12)19-16(18)20-15)14-8-23(22-21-14)10-2-4-11(24)5-3-10/h1-8,24H,(H4,17,18,19,20)

AuxInfo 1/1/N:1,3,4,5,6,2,7,8,10,12,13,9,11,14,15,16,22,23,17,19,18,20,21,24/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;s1d7;s2d9;s3d4;s5d6;d8s10;s9;;s11d16;s14;d15s16;d18;s8s12s20;s15;s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;/rC:0,1.0056,0;.8679,1.5135,0;-1.7561,-3.4299,0;-3.3441,-2.731,0;-2.161,-4.3499,0;-3.749,-3.6511,0;.8679,-.4977,0;-.9697,-1.4957,0;1.7371,0,0;;1.7358,1.0056,0;-2.3497,-2.6251,0;-3.1595,-4.4652,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;-1.7813,-.0965,0;3.4748,.0023,0;-2.4512,-.841,0;-1.9469,-1.7098,0;2.6037,-1.4989,0;4.3394,1.5082,0;-3.5623,-5.3805,0;-.4337,1.2543,0;.8679,2.0135,0;-1.2591,-3.3748,0;-3.6391,-2.3274,0;-1.8641,-4.7523,0;-4.2462,-3.704,0;.8677,-.9977,0;-.597,-1.8291,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.3392,2.0082,0;-3.2666,-5.7837,0;

Duplicates CHEMBL5193485

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193485.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193485.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193485.sdf

Formula	C₁₆H₁₃N₇O
MW	319.33
InChIKey	UPQDHMWPZKHHMN-LFNRWQDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	2.9099
PSA	128.76
MR	90.7228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.73386
PM7_Total_Energy_ev	-3737.37629
PM7_Electronic_Energy_ev	-26088.14788
PM7_Dipole_Debye	3.59286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	328.11
PM7_COSMO_Volue_cubic_ang	351.24
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	2.9849864502280656
OPENEYE_Name	4-[4-(2,4-diaminoquinazolin-6-yl)triazol-1-yl]phenol
SMILES	c1cc2c(cc1c3cn(nn3)c4ccc(cc4)O)c(nc(n2)N)N
Canonical_SMILES	Oc1ccc(cc1)n1nnc(c1)c1ccc2c(c1)c(N)nc(n2)N
InChI	1/C16H13N7O/c17-15-12-7-9(1-6-13(12)19-16(18)20-15)14-8-23(22-21-14)10-2-4-11(24)5-3-10/h1-8,24H,(H4,17,18,19,20)/f/h17-18H2
InChI_3D	1S/C16H13N7O/c17-15-12-7-9(1-6-13(12)19-16(18)20-15)14-8-23(22-21-14)10-2-4-11(24)5-3-10/h1-8,24H,(H4,17,18,19,20)
AuxInfo	1/1/N:1,3,4,5,6,2,7,8,10,12,13,9,11,14,15,16,22,23,17,19,18,20,21,24/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;s1d7;s2d9;s3d4;s5d6;d8s10;s9;;s11d16;s14;d15s16;d18;s8s12s20;s15;s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;/rC:0,1.0056,0;.8679,1.5135,0;-1.7561,-3.4299,0;-3.3441,-2.731,0;-2.161,-4.3499,0;-3.749,-3.6511,0;.8679,-.4977,0;-.9697,-1.4957,0;1.7371,0,0;;1.7358,1.0056,0;-2.3497,-2.6251,0;-3.1595,-4.4652,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;-1.7813,-.0965,0;3.4748,.0023,0;-2.4512,-.841,0;-1.9469,-1.7098,0;2.6037,-1.4989,0;4.3394,1.5082,0;-3.5623,-5.3805,0;-.4337,1.2543,0;.8679,2.0135,0;-1.2591,-3.3748,0;-3.6391,-2.3274,0;-1.8641,-4.7523,0;-4.2462,-3.704,0;.8677,-.9977,0;-.597,-1.8291,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.3392,2.0082,0;-3.2666,-5.7837,0;
Duplicates	CHEMBL5193485
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193485.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193485.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193485.sdf