CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189082 (2531115)

Formula C₁₆H₁₂FN₇

MW 321.32

InChIKey TZBABRVHQKRUTQ-SHHGZXMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

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 1.73

logP 3.3434

PSA 108.53

MR 88.6578

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.81533

PM7_Total_Energy_ev -3894.13837

PM7_Electronic_Energy_ev -26199.7681

PM7_Dipole_Debye 1.62101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 325.95

PM7_COSMO_Volue_cubic_ang 348.98

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.297

PM7_Global_Hardness_ev 3.6485

PM7_Global_Softness_ev 0.27408524050979854

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -0.912125

PM7_Electrophilicity_ev 3.256235473482253

OPENEYE_Name 6-[1-(4-fluorophenyl)triazol-4-yl]quinazoline-2,4-diamine

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

Canonical_SMILES Fc1ccc(cc1)n1nnc(c1)c1ccc2c(c1)c(N)nc(n2)N

InChI 1/C16H12FN7/c17-10-2-4-11(5-3-10)24-8-14(22-23-24)9-1-6-13-12(7-9)15(18)21-16(19)20-13/h1-8H,(H4,18,19,20,21)/f/h18-19H2

InChI_3D 1S/C16H12FN7/c17-10-2-4-11(5-3-10)24-8-14(22-23-24)9-1-6-13-12(7-9)15(18)21-16(19)20-13/h1-8H,(H4,18,19,20,21)

AuxInfo 1/1/N:1,5,6,3,4,2,7,8,10,13,12,9,11,14,15,16,24,22,23,17,19,18,20,21/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNNNNNFHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL5189082

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189082.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189082.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189082.sdf

Formula	C₁₆H₁₂FN₇
MW	321.32
InChIKey	TZBABRVHQKRUTQ-SHHGZXMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
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	1.73
logP	3.3434
PSA	108.53
MR	88.6578
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.81533
PM7_Total_Energy_ev	-3894.13837
PM7_Electronic_Energy_ev	-26199.7681
PM7_Dipole_Debye	1.62101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	325.95
PM7_COSMO_Volue_cubic_ang	348.98
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.297
PM7_Global_Hardness_ev	3.6485
PM7_Global_Softness_ev	0.27408524050979854
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-0.912125
PM7_Electrophilicity_ev	3.256235473482253
OPENEYE_Name	6-[1-(4-fluorophenyl)triazol-4-yl]quinazoline-2,4-diamine
SMILES	c1cc2c(cc1c3cn(nn3)c4ccc(cc4)F)c(nc(n2)N)N
Canonical_SMILES	Fc1ccc(cc1)n1nnc(c1)c1ccc2c(c1)c(N)nc(n2)N
InChI	1/C16H12FN7/c17-10-2-4-11(5-3-10)24-8-14(22-23-24)9-1-6-13-12(7-9)15(18)21-16(19)20-13/h1-8H,(H4,18,19,20,21)/f/h18-19H2
InChI_3D	1S/C16H12FN7/c17-10-2-4-11(5-3-10)24-8-14(22-23-24)9-1-6-13-12(7-9)15(18)21-16(19)20-13/h1-8H,(H4,18,19,20,21)
AuxInfo	1/1/N:1,5,6,3,4,2,7,8,10,13,12,9,11,14,15,16,24,22,23,17,19,18,20,21/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNNNNNFHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL5189082
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189082.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189082.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189082.sdf