CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187111_t0 (2529005)

Formula C₁₆H₁₅N₃S

MW 281.37

InChIKey NGOGZCRFLLPPTQ-UCMAGDEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.3519

PSA 76.61

MR 86.2657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.87911

PM7_Total_Energy_ev -2902.63853

PM7_Electronic_Energy_ev -20752.71478

PM7_Dipole_Debye 5.08799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 306.88

PM7_COSMO_Volue_cubic_ang 336.66

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.26

PM7_Global_Hardness_ev 3.63

PM7_Global_Softness_ev 0.27548209366391185

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -0.9075

PM7_Electrophilicity_ev 3.2306679063360884

OPENEYE_Name 4-(2,3-dimethylanilino)quinazoline-2-thiol

SMILES c1ccc2c(c1)c(nc(n2)S)Nc3cccc(c3C)C

Canonical_SMILES Sc1nc(Nc2cccc(c2C)C)c2c(n1)cccc2

InChI 1/C16H15N3S/c1-10-6-5-9-13(11(10)2)17-15-12-7-3-4-8-14(12)18-16(20)19-15/h3-9H,1-2H3,(H2,17,18,19,20)/f/h17,20H

InChI_3D 1S/C16H15N3S/c1-10-6-5-9-13(11(10)2)17-15-12-7-3-4-8-14(12)18-16(20)19-15/h3-9H,1-2H3,(H2,17,18,19,20)

AuxInfo 1/1/N:15,16,1,2,3,5,4,6,7,9,10,8,12,11,13,14,19,17,18,20/F:m/rA:35nCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d9;d6s8;d7s10;s8;;s9;s10;s11d14;d13s14;s12s13;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s19;s20;/rC:;0,1.0056,0;5.2137,-2.0043,0;.8679,-.4977,0;5.2107,-3.0043,0;.8679,1.5135,0;4.3432,-1.5016,0;1.7371,0,0;4.3461,-3.5068,0;3.4756,-3.0041,0;1.7358,1.0056,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3474,-4.5068,0;2.611,-3.5066,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6471,-1.7549,0;.8677,-.9977,0;5.6437,-3.2543,0;.8679,2.0135,0;4.3447,-1.0016,0;4.8474,-4.5061,0;3.8474,-4.5074,0;4.3481,-5.0068,0;2.3597,-3.0743,0;2.8622,-3.9389,0;2.1787,-3.7578,0;2.1707,-1.7489,0;4.3392,2.0082,0;

Duplicates CHEMBL5187111_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187111_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187111_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187111_t0.sdf

Formula	C₁₆H₁₅N₃S
MW	281.37
InChIKey	NGOGZCRFLLPPTQ-UCMAGDEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.3519
PSA	76.61
MR	86.2657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.87911
PM7_Total_Energy_ev	-2902.63853
PM7_Electronic_Energy_ev	-20752.71478
PM7_Dipole_Debye	5.08799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	306.88
PM7_COSMO_Volue_cubic_ang	336.66
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.26
PM7_Global_Hardness_ev	3.63
PM7_Global_Softness_ev	0.27548209366391185
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-0.9075
PM7_Electrophilicity_ev	3.2306679063360884
OPENEYE_Name	4-(2,3-dimethylanilino)quinazoline-2-thiol
SMILES	c1ccc2c(c1)c(nc(n2)S)Nc3cccc(c3C)C
Canonical_SMILES	Sc1nc(Nc2cccc(c2C)C)c2c(n1)cccc2
InChI	1/C16H15N3S/c1-10-6-5-9-13(11(10)2)17-15-12-7-3-4-8-14(12)18-16(20)19-15/h3-9H,1-2H3,(H2,17,18,19,20)/f/h17,20H
InChI_3D	1S/C16H15N3S/c1-10-6-5-9-13(11(10)2)17-15-12-7-3-4-8-14(12)18-16(20)19-15/h3-9H,1-2H3,(H2,17,18,19,20)
AuxInfo	1/1/N:15,16,1,2,3,5,4,6,7,9,10,8,12,11,13,14,19,17,18,20/F:m/rA:35nCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d9;d6s8;d7s10;s8;;s9;s10;s11d14;d13s14;s12s13;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s19;s20;/rC:;0,1.0056,0;5.2137,-2.0043,0;.8679,-.4977,0;5.2107,-3.0043,0;.8679,1.5135,0;4.3432,-1.5016,0;1.7371,0,0;4.3461,-3.5068,0;3.4756,-3.0041,0;1.7358,1.0056,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3474,-4.5068,0;2.611,-3.5066,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;5.6471,-1.7549,0;.8677,-.9977,0;5.6437,-3.2543,0;.8679,2.0135,0;4.3447,-1.0016,0;4.8474,-4.5061,0;3.8474,-4.5074,0;4.3481,-5.0068,0;2.3597,-3.0743,0;2.8622,-3.9389,0;2.1787,-3.7578,0;2.1707,-1.7489,0;4.3392,2.0082,0;
Duplicates	CHEMBL5187111_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187111_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187111_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187111_t0.sdf