CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194317_s0_t1 (2536922)

Formula C₁₉H₁₄ClN₃O₂S

MW 383.85

InChIKey RHTBIMIJHKCLDB-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 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 5.108

PSA 106.51

MR 105.7

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.627

PM7_Total_Energy_ev -4114.21287

PM7_Electronic_Energy_ev -32213.48323

PM7_Dipole_Debye 3.50016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 352.12

PM7_COSMO_Volue_cubic_ang 426.53

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.6

PM7_Global_Hardness_ev 3.8

PM7_Global_Softness_ev 0.2631578947368421

PM7_Chemical_Potential_ev -4.847

PM7_Electronigativity_ev 4.847

PM7_Back_Donation_Energy_ev -0.95

PM7_Electrophilicity_ev 3.0912380263157893

OPENEYE_Name 2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-thieno[2,3-d]pyrimidin-6-ol

SMILES c1ccc(cc1)c2c3c(nc(nc3sc2O)Cl)NCc4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)CNc1nc(Cl)nc2c1c(c1ccccc1)c(s2)O

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/h1-9,24-25H,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/h1-9,24-25H,10H2,(H,21,22,23)

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:40nCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;;s6d7;s8d9;d11;s11;;;s10s11d17;s12;s14d16;d15s16;s14s19;s17;s13;s15s17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s22;s23;s24;/rC:3.8557,-3.8889,0;2.8769,-3.6838,0;4.527,-3.1477,0;2.5663,-2.7278,0;4.2164,-2.1917,0;-1.7294,-1.9939,0;-.8627,-3.4969,0;-2.6002,-2.4961,0;-1.7335,-3.9991,0;3.2345,-1.9769,0;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;4.0101,-4.3644,0;2.5428,-4.0558,0;5.0159,-3.2524,0;2.0769,-2.6252,0;4.5521,-1.8211,0;-1.7284,-1.4939,0;-.4295,-3.7465,0;-3.0324,-2.2446,0;-1.7323,-4.4991,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;4.5358,.9354,0;-3.9058,-3.7505,0;

Duplicates CHEMBL5194317_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194317_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194317_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194317_s0_t1.sdf

Formula	C₁₉H₁₄ClN₃O₂S
MW	383.85
InChIKey	RHTBIMIJHKCLDB-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	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	5.108
PSA	106.51
MR	105.7
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.627
PM7_Total_Energy_ev	-4114.21287
PM7_Electronic_Energy_ev	-32213.48323
PM7_Dipole_Debye	3.50016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	352.12
PM7_COSMO_Volue_cubic_ang	426.53
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.6
PM7_Global_Hardness_ev	3.8
PM7_Global_Softness_ev	0.2631578947368421
PM7_Chemical_Potential_ev	-4.847
PM7_Electronigativity_ev	4.847
PM7_Back_Donation_Energy_ev	-0.95
PM7_Electrophilicity_ev	3.0912380263157893
OPENEYE_Name	2-chloro-4-[(4-hydroxyphenyl)methylamino]-5-phenyl-thieno[2,3-d]pyrimidin-6-ol
SMILES	c1ccc(cc1)c2c3c(nc(nc3sc2O)Cl)NCc4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)CNc1nc(Cl)nc2c1c(c1ccccc1)c(s2)O
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/h1-9,24-25H,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/h1-9,24-25H,10H2,(H,21,22,23)
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:40nCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;;s6d7;s8d9;d11;s11;;;s10s11d17;s12;s14d16;d15s16;s14s19;s17;s13;s15s17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s22;s23;s24;/rC:3.8557,-3.8889,0;2.8769,-3.6838,0;4.527,-3.1477,0;2.5663,-2.7278,0;4.2164,-2.1917,0;-1.7294,-1.9939,0;-.8627,-3.4969,0;-2.6002,-2.4961,0;-1.7335,-3.9991,0;3.2345,-1.9769,0;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;4.0101,-4.3644,0;2.5428,-4.0558,0;5.0159,-3.2524,0;2.0769,-2.6252,0;4.5521,-1.8211,0;-1.7284,-1.4939,0;-.4295,-3.7465,0;-3.0324,-2.2446,0;-1.7323,-4.4991,0;.251,-2.4305,0;-.2486,-1.5642,0;1.3004,-1.748,0;4.5358,.9354,0;-3.9058,-3.7505,0;
Duplicates	CHEMBL5194317_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194317_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194317_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194317_s0_t1.sdf