CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08354 (7945)

Formula C₁₉H₁₄ClN₇

MW 375.82

InChIKey QCVULERVJOYHCP-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.15108

PSA 90.93

MR 103.843

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.95204

PM7_Total_Energy_ev -4090.01453

PM7_Electronic_Energy_ev -30956.62038

PM7_Dipole_Debye 6.53239

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 391.77

PM7_COSMO_Volue_cubic_ang 422.68

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 3.2710464161274264

OPENEYE_Name 4-anilino-2-[(4-chlorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

SMILES C(#N)c1cnn2c1nc(nc2Nc3ccccc3)NCc4ccc(cc4)Cl

Canonical_SMILES N#Cc1cnn2c1nc(NCc1ccc(cc1)Cl)nc2Nc1ccccc1

InChI 1/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)/f/h22,24H

InChI_3D 1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)

AuxInfo 1/1/N:2,3,4,7,8,5,6,9,10,1,19,11,13,12,15,14,16,17,18,27,20,26,21,25,22,23,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;s1s11;s5d6;d7s8;s9d10;d12;;;s13;t1;d11;s16d17;s17d18;s16s18s21;s14s18;s17s19;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s25;s26;/rC:3.0028,1.262,0;-1.7405,-4.0074,0;-1.7428,-3.0074,0;-.8762,-4.5104,0;-2.5908,-1.5076,0;-3.4627,-.0076,0;-.872,-2.5053,0;-.0054,-4.0083,0;-3.4599,-2.0127,0;-4.3317,-.5127,0;3.2858,-.5036,0;2.6938,.311,0;-2.5966,-.5076,0;.0011,-3.0032,0;-4.3347,-1.5178,0;1.736,0,0;;.868,-1.5037,0;-1.732,-.005,0;3.3119,2.2131,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;.8674,-2.5037,0;-.8675,.4975,0;-5.1993,-2.0203,0;-2.1736,-4.2572,0;-2.1761,-2.7578,0;-.8772,-5.0104,0;-2.1567,-1.7557,0;-3.4634,.4924,0;-.8732,-2.0053,0;.4268,-4.2599,0;-3.4569,-2.5127,0;-4.7647,-.2627,0;3.7858,-.5036,0;-1.9833,.4272,0;-1.4808,-.4373,0;1.3003,-2.7539,0;-.8689,.9975,0;

Duplicates DB08354

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08354.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08354.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08354.sdf

Formula	C₁₉H₁₄ClN₇
MW	375.82
InChIKey	QCVULERVJOYHCP-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.15108
PSA	90.93
MR	103.843
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.95204
PM7_Total_Energy_ev	-4090.01453
PM7_Electronic_Energy_ev	-30956.62038
PM7_Dipole_Debye	6.53239
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	391.77
PM7_COSMO_Volue_cubic_ang	422.68
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	3.2710464161274264
OPENEYE_Name	4-anilino-2-[(4-chlorophenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILES	C(#N)c1cnn2c1nc(nc2Nc3ccccc3)NCc4ccc(cc4)Cl
Canonical_SMILES	N#Cc1cnn2c1nc(NCc1ccc(cc1)Cl)nc2Nc1ccccc1
InChI	1/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)/f/h22,24H
InChI_3D	1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)
AuxInfo	1/1/N:2,3,4,7,8,5,6,9,10,1,19,11,13,12,15,14,16,17,18,27,20,26,21,25,22,23,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;s1s11;s5d6;d7s8;s9d10;d12;;;s13;t1;d11;s16d17;s17d18;s16s18s21;s14s18;s17s19;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s25;s26;/rC:3.0028,1.262,0;-1.7405,-4.0074,0;-1.7428,-3.0074,0;-.8762,-4.5104,0;-2.5908,-1.5076,0;-3.4627,-.0076,0;-.872,-2.5053,0;-.0054,-4.0083,0;-3.4599,-2.0127,0;-4.3317,-.5127,0;3.2858,-.5036,0;2.6938,.311,0;-2.5966,-.5076,0;.0011,-3.0032,0;-4.3347,-1.5178,0;1.736,0,0;;.868,-1.5037,0;-1.732,-.005,0;3.3119,2.2131,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;.8674,-2.5037,0;-.8675,.4975,0;-5.1993,-2.0203,0;-2.1736,-4.2572,0;-2.1761,-2.7578,0;-.8772,-5.0104,0;-2.1567,-1.7557,0;-3.4634,.4924,0;-.8732,-2.0053,0;.4268,-4.2599,0;-3.4569,-2.5127,0;-4.7647,-.2627,0;3.7858,-.5036,0;-1.9833,.4272,0;-1.4808,-.4373,0;1.3003,-2.7539,0;-.8689,.9975,0;
Duplicates	DB08354
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08354.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08354.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08354.sdf