CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194317_s0_t0 (2536921)

Formula C₁₉H₁₄ClN₃O₂S

MW 383.85

InChIKey VGZSTEKUVRBHLT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.2849

PSA 100.41

MR 102.118

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.83616

PM7_Total_Energy_ev -4114.76204

PM7_Electronic_Energy_ev -32404.22473

PM7_Dipole_Debye 4.54906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 347.67

PM7_COSMO_Volue_cubic_ang 428.82

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -5.2475

PM7_Electronigativity_ev 5.2475

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 3.3667020723804866

OPENEYE_Name (5~{S})-2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5~{H}-thieno[2,3-d]pyrimidin-6-one

SMILES c1ccc(cc1)C2c3c(nc(nc3SC2=O)Cl)NCc4ccc(cc4)O

Canonical_SMILES O=C1Sc2c([C@@H]1c1ccccc1)c(NCc1ccc(cc1)O)nc(n2)Cl

InChI 1/C19H14ClN3O2S/c20-19-22-16(21-10-11-6-8-13(24)9-7-11)15-14(12-4-2-1-3-5-12)18(25)26-17(15)23-19/h1-9,14,24H,10H2,(H,21,22,23)/f/h21H

InChI_3D 1S/C19H14ClN3O2S/c20-19-22-16(21-10-11-6-8-13(24)9-7-11)15-14(12-4-2-1-3-5-12)18(25)26-17(15)23-19/h1-9,14,24H,10H2,(H,21,22,23)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,19,12,10,13,18,11,14,15,17,16,26,22,20,21,24,23,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;;s6d7;s8d9;d11;s11;;;s10s11s17;s12;s14d16;d15s16;s14s19;d17;s13;s15s17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s22;s24;/rC:5.9503,-2.1928,0;5.0857,-2.6953,0;5.9533,-1.1928,0;4.2152,-2.1927,0;5.0828,-.6902,0;-1.7294,-1.9939,0;-.8627,-3.4969,0;-2.6002,-2.4961,0;-1.7335,-3.9991,0;4.2093,-1.1876,0;1.736,-.0012,0;-.8651,-2.4969,0;-2.6067,-3.5012,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-3.473,-4.0007,0;2.6938,1.3169,0;-.8675,1.5032,0;6.3833,-2.4428,0;5.0864,-3.1953,0;6.3867,-.9434,0;3.7829,-2.4439,0;5.0843,-.1902,0;-1.7284,-1.4939,0;-.4295,-3.7465,0;-3.0324,-2.2446,0;-1.7323,-4.4991,0;2.4904,-.7693,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;-3.9058,-3.7505,0;

Duplicates CHEMBL5194317_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194317_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194317_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194317_s0_t0.sdf

Formula	C₁₉H₁₄ClN₃O₂S
MW	383.85
InChIKey	VGZSTEKUVRBHLT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.2849
PSA	100.41
MR	102.118
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.83616
PM7_Total_Energy_ev	-4114.76204
PM7_Electronic_Energy_ev	-32404.22473
PM7_Dipole_Debye	4.54906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	347.67
PM7_COSMO_Volue_cubic_ang	428.82
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-5.2475
PM7_Electronigativity_ev	5.2475
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	3.3667020723804866
OPENEYE_Name	(5~{S})-2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-5~{H}-thieno[2,3-d]pyrimidin-6-one
SMILES	c1ccc(cc1)C2c3c(nc(nc3SC2=O)Cl)NCc4ccc(cc4)O
Canonical_SMILES	O=C1Sc2c([C@@H]1c1ccccc1)c(NCc1ccc(cc1)O)nc(n2)Cl
InChI	1/C19H14ClN3O2S/c20-19-22-16(21-10-11-6-8-13(24)9-7-11)15-14(12-4-2-1-3-5-12)18(25)26-17(15)23-19/h1-9,14,24H,10H2,(H,21,22,23)/f/h21H
InChI_3D	1S/C19H14ClN3O2S/c20-19-22-16(21-10-11-6-8-13(24)9-7-11)15-14(12-4-2-1-3-5-12)18(25)26-17(15)23-19/h1-9,14,24H,10H2,(H,21,22,23)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,19,12,10,13,18,11,14,15,17,16,26,22,20,21,24,23,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;;s6d7;s8d9;d11;s11;;;s10s11s17;s12;s14d16;d15s16;s14s19;d17;s13;s15s17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s22;s24;/rC:5.9503,-2.1928,0;5.0857,-2.6953,0;5.9533,-1.1928,0;4.2152,-2.1927,0;5.0828,-.6902,0;-1.7294,-1.9939,0;-.8627,-3.4969,0;-2.6002,-2.4961,0;-1.7335,-3.9991,0;4.2093,-1.1876,0;1.736,-.0012,0;-.8651,-2.4969,0;-2.6067,-3.5012,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;.0012,-1.9973,0;;.868,1.5138,0;.8675,-1.4978,0;4.2858,.5024,0;-3.473,-4.0007,0;2.6938,1.3169,0;-.8675,1.5032,0;6.3833,-2.4428,0;5.0864,-3.1953,0;6.3867,-.9434,0;3.7829,-2.4439,0;5.0843,-.1902,0;-1.7284,-1.4939,0;-.4295,-3.7465,0;-3.0324,-2.2446,0;-1.7323,-4.4991,0;2.4904,-.7693,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;-3.9058,-3.7505,0;
Duplicates	CHEMBL5194317_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194317_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194317_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194317_s0_t0.sdf