CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198226 (2541148)

Formula C₁₆H₁₃N₇

MW 303.33

InChIKey INYSCLMIYHDMFQ-LFNRWQDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 3.2043

PSA 108.53

MR 88.6998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.69393

PM7_Total_Energy_ev -3441.92656

PM7_Electronic_Energy_ev -24216.85798

PM7_Dipole_Debye 3.34726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 318.47

PM7_COSMO_Volue_cubic_ang 339.94

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -5.04

PM7_Electronigativity_ev 5.04

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 3.4032154340836014

OPENEYE_Name 6-(4-phenyltriazol-1-yl)quinazoline-2,4-diamine

SMILES c1ccc(cc1)c2cn(nn2)c3ccc4c(c3)c(nc(n4)N)N

Canonical_SMILES Nc1nc(N)c2c(n1)ccc(c2)n1nnc(c1)c1ccccc1

InChI 1/C16H13N7/c17-15-12-8-11(6-7-13(12)19-16(18)20-15)23-9-14(21-22-23)10-4-2-1-3-5-10/h1-9H,(H4,17,18,19,20)/f/h17-18H2

InChI_3D 1S/C16H13N7/c17-15-12-8-11(6-7-13(12)19-16(18)20-15)23-9-14(21-22-23)10-4-2-1-3-5-10/h1-9H,(H4,17,18,19,20)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,11,13,10,12,14,15,16,22,23,17,19,18,20,21/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;s6d10;s7d8;d9s11;s10;;s12d16;s14;d15s16;d18;s9s13s20;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;/rC:-5.4451,-.52,0;-4.8585,.29,0;-5.0423,-1.4353,0;-3.859,.1835,0;-4.0427,-1.5417,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;-1.7806,-.0975,0;1.7371,0,0;-3.446,-.7329,0;1.7358,1.0056,0;;-2.4516,-.8388,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;-1.951,-1.7061,0;3.4748,.0023,0;-.9708,-1.5003,0;-.8653,-.5013,0;2.6037,-1.4989,0;4.3394,1.5082,0;-5.9423,-.467,0;-5.062,.7467,0;-5.3373,-1.8389,0;-3.5657,.5885,0;-3.8413,-1.9994,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;-1.8847,.3916,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates CHEMBL5198226

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198226.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198226.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198226.sdf

Formula	C₁₆H₁₃N₇
MW	303.33
InChIKey	INYSCLMIYHDMFQ-LFNRWQDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	3.2043
PSA	108.53
MR	88.6998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.69393
PM7_Total_Energy_ev	-3441.92656
PM7_Electronic_Energy_ev	-24216.85798
PM7_Dipole_Debye	3.34726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	318.47
PM7_COSMO_Volue_cubic_ang	339.94
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-5.04
PM7_Electronigativity_ev	5.04
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	3.4032154340836014
OPENEYE_Name	6-(4-phenyltriazol-1-yl)quinazoline-2,4-diamine
SMILES	c1ccc(cc1)c2cn(nn2)c3ccc4c(c3)c(nc(n4)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)ccc(c2)n1nnc(c1)c1ccccc1
InChI	1/C16H13N7/c17-15-12-8-11(6-7-13(12)19-16(18)20-15)23-9-14(21-22-23)10-4-2-1-3-5-10/h1-9H,(H4,17,18,19,20)/f/h17-18H2
InChI_3D	1S/C16H13N7/c17-15-12-8-11(6-7-13(12)19-16(18)20-15)23-9-14(21-22-23)10-4-2-1-3-5-10/h1-9H,(H4,17,18,19,20)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,11,13,10,12,14,15,16,22,23,17,19,18,20,21/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8;d4s5;s6d10;s7d8;d9s11;s10;;s12d16;s14;d15s16;d18;s9s13s20;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;/rC:-5.4451,-.52,0;-4.8585,.29,0;-5.0423,-1.4353,0;-3.859,.1835,0;-4.0427,-1.5417,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;-1.7806,-.0975,0;1.7371,0,0;-3.446,-.7329,0;1.7358,1.0056,0;;-2.4516,-.8388,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;-1.951,-1.7061,0;3.4748,.0023,0;-.9708,-1.5003,0;-.8653,-.5013,0;2.6037,-1.4989,0;4.3394,1.5082,0;-5.9423,-.467,0;-5.062,.7467,0;-5.3373,-1.8389,0;-3.5657,.5885,0;-3.8413,-1.9994,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;-1.8847,.3916,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	CHEMBL5198226
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198226.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198226.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198226.sdf