CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194805_t0 (2537441)

Formula C₁₆H₁₃N₇S

MW 335.39

InChIKey LQWBXSSOPWZUNT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 2.9134

PSA 105.66

MR 95.2817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.90552

PM7_Total_Energy_ev -3617.05585

PM7_Electronic_Energy_ev -26054.98064

PM7_Dipole_Debye 9.40844

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -1.394

PM7_COSMO_Area_square_ang 349.49

PM7_COSMO_Volue_cubic_ang 373.27

PM7_Electron_Affinity_ev 1.394

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 6.928

PM7_Global_Hardness_ev 3.464

PM7_Global_Softness_ev 0.28868360277136257

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -0.866

PM7_Electrophilicity_ev 3.406490184757506

OPENEYE_Name 2-methylsulfanyl-~{N}-[(~{E})-3-pyridylmethyleneamino]-[1,2,4]triazolo[1,5-a]quinazolin-5-amine

SMILES c1ccc2c(c1)c(nc3n2nc(n3)SC)NN=Cc4cccnc4

Canonical_SMILES CSc1nn2c(n1)nc(c1c2cccc1)N/N=C/c1cccnc1

InChI 1/C16H13N7S/c1-24-16-20-15-19-14(21-18-10-11-5-4-8-17-9-11)12-6-2-3-7-13(12)23(15)22-16/h2-10H,1H3,(H,19,20,21,22)/f/h21H

InChI_3D 1S/C16H13N7S/c1-24-16-20-15-19-14(21-18-10-11-5-4-8-17-9-11)12-6-2-3-7-13(12)23(15)22-16/h2-10H,1H3,(H,19,20,21,22)/b18-10+

AuxInfo 1/1/N:16,1,2,3,5,4,6,7,8,15,10,9,11,14,13,12,17,21,20,18,23,19,22,24/F:m/rA:37nCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;;;s9;s10;;d7s8;s12d13;d12;s13d14;w15;s11s13s19;s14s21;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s23;/rC:;0,1.0056,0;.0059,-5.0024,0;.8679,-.4978,0;.8698,-4.4987,0;.8679,1.5134,0;-.8653,-4.501,0;.0002,-2.9973,0;1.7371,0,0;.8714,-3.4987,0;1.7358,1.0056,0;3.817,2.5999,0;3.4726,1.0054,0;2.6038,-.4989,0;1.7375,-2.9988,0;3.8225,4.3319,0;-.8726,-3.4958,0;4.224,1.6775,0;2.814,2.4976,0;3.4748,.0022,0;1.7376,-1.9988,0;2.6012,1.5124,0;2.6037,-1.4989,0;4.3198,3.4643,0;-.4327,-.2506,0;-.4337,1.2543,0;.0073,-5.5024,0;.8677,-.9978,0;1.3032,-4.7481,0;.8679,2.0134,0;-1.2972,-4.7528,0;.001,-2.4973,0;2.1705,-3.2488,0;3.3887,4.0833,0;4.2564,4.5806,0;3.5739,4.7658,0;3.0367,-1.749,0;

Duplicates CHEMBL5194805_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194805_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194805_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194805_t0.sdf

Formula	C₁₆H₁₃N₇S
MW	335.39
InChIKey	LQWBXSSOPWZUNT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	2.9134
PSA	105.66
MR	95.2817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.90552
PM7_Total_Energy_ev	-3617.05585
PM7_Electronic_Energy_ev	-26054.98064
PM7_Dipole_Debye	9.40844
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-1.394
PM7_COSMO_Area_square_ang	349.49
PM7_COSMO_Volue_cubic_ang	373.27
PM7_Electron_Affinity_ev	1.394
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	6.928
PM7_Global_Hardness_ev	3.464
PM7_Global_Softness_ev	0.28868360277136257
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-0.866
PM7_Electrophilicity_ev	3.406490184757506
OPENEYE_Name	2-methylsulfanyl-~{N}-[(~{E})-3-pyridylmethyleneamino]-[1,2,4]triazolo[1,5-a]quinazolin-5-amine
SMILES	c1ccc2c(c1)c(nc3n2nc(n3)SC)NN=Cc4cccnc4
Canonical_SMILES	CSc1nn2c(n1)nc(c1c2cccc1)N/N=C/c1cccnc1
InChI	1/C16H13N7S/c1-24-16-20-15-19-14(21-18-10-11-5-4-8-17-9-11)12-6-2-3-7-13(12)23(15)22-16/h2-10H,1H3,(H,19,20,21,22)/f/h21H
InChI_3D	1S/C16H13N7S/c1-24-16-20-15-19-14(21-18-10-11-5-4-8-17-9-11)12-6-2-3-7-13(12)23(15)22-16/h2-10H,1H3,(H,19,20,21,22)/b18-10+
AuxInfo	1/1/N:16,1,2,3,5,4,6,7,8,15,10,9,11,14,13,12,17,21,20,18,23,19,22,24/F:m/rA:37nCCCCCCCCCCCCCCCCNNNNNNNSHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;;;s9;s10;;d7s8;s12d13;d12;s13d14;w15;s11s13s19;s14s21;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s23;/rC:;0,1.0056,0;.0059,-5.0024,0;.8679,-.4978,0;.8698,-4.4987,0;.8679,1.5134,0;-.8653,-4.501,0;.0002,-2.9973,0;1.7371,0,0;.8714,-3.4987,0;1.7358,1.0056,0;3.817,2.5999,0;3.4726,1.0054,0;2.6038,-.4989,0;1.7375,-2.9988,0;3.8225,4.3319,0;-.8726,-3.4958,0;4.224,1.6775,0;2.814,2.4976,0;3.4748,.0022,0;1.7376,-1.9988,0;2.6012,1.5124,0;2.6037,-1.4989,0;4.3198,3.4643,0;-.4327,-.2506,0;-.4337,1.2543,0;.0073,-5.5024,0;.8677,-.9978,0;1.3032,-4.7481,0;.8679,2.0134,0;-1.2972,-4.7528,0;.001,-2.4973,0;2.1705,-3.2488,0;3.3887,4.0833,0;4.2564,4.5806,0;3.5739,4.7658,0;3.0367,-1.749,0;
Duplicates	CHEMBL5194805_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194805_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194805_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194805_t0.sdf