CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185714 (2527510)

Formula C₂₁H₁₇ClN₂O₂S

MW 396.89

InChIKey BTMLUWOOSVVWBX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 5.2128

PSA 83.22

MR 111.598

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.13571

PM7_Total_Energy_ev -4215.43664

PM7_Electronic_Energy_ev -32474.54811

PM7_Dipole_Debye 3.40969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 393.93

PM7_COSMO_Volue_cubic_ang 449.1

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 3.3072744172418282

OPENEYE_Name 6-(4-chlorophenyl)-2-[(3-methoxyphenyl)methyl]-5-methyl-3~{H}-thieno[2,3-d]pyrimidin-4-one

SMILES c1cc(cc(c1)OC)Cc2nc3c(c(c(s3)c4ccc(cc4)Cl)C)c(=O)[nH]2

Canonical_SMILES COc1cccc(c1)Cc1[nH]c(=O)c2c(n1)sc(c2C)c1ccc(cc1)Cl

InChI 1/C21H17ClN2O2S/c1-12-18-20(25)23-17(11-13-4-3-5-16(10-13)26-2)24-21(18)27-19(12)14-6-8-15(22)9-7-14/h3-10H,11H2,1-2H3,(H,23,24,25)/f/h23H

InChI_3D 1S/C21H17ClN2O2S/c1-12-18-20(25)23-17(11-13-4-3-5-16(10-13)26-2)24-21(18)27-19(12)14-6-8-15(22)9-7-14/h3-10H,11H2,1-2H3,(H,23,24,25)

AuxInfo 1/1/N:19,20,1,4,5,2,3,6,7,8,21,12,11,9,14,13,18,10,15,17,16,27,23,22,24,25,26/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;;s4d8;s10;d5s8;s6d7;s9d12;d10;s10;;s12;;s11s18;s16d18;s17s18;d17;s13s20;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:-2.6048,3.5019,0;4.7832,1.3699,0;4.7834,-.3651,0;-1.7394,3.0007,0;-3.4745,2.998,0;5.7884,1.3699,0;5.7886,-.3651,0;-2.6048,1.4968,0;4.2858,.5024,0;1.736,-.0012,0;-1.735,2.0007,0;2.6938,-.3125,0;-3.4789,1.9929,0;6.2962,.5025,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;3.0028,-1.2636,0;-4.3427,.4916,0;-.8675,1.5032,0;.868,1.5138,0;;.8675,-1.4978,0;-4.3442,1.4916,0;2.6938,1.3169,0;7.2962,.5025,0;-2.6048,4.0019,0;4.5326,1.8025,0;4.5327,-.7978,0;-1.3068,3.2514,0;-3.9072,3.2486,0;6.0371,1.8037,0;6.0373,-.7988,0;-2.6025,.9968,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-3.8427,.4923,0;-4.8427,.4908,0;-4.342,-.0084,0;-.6188,1.937,0;-1.1162,1.0695,0;-.4327,-.2506,0;

Duplicates CHEMBL5185714

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185714.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185714.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185714.sdf

Formula	C₂₁H₁₇ClN₂O₂S
MW	396.89
InChIKey	BTMLUWOOSVVWBX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	5.2128
PSA	83.22
MR	111.598
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.13571
PM7_Total_Energy_ev	-4215.43664
PM7_Electronic_Energy_ev	-32474.54811
PM7_Dipole_Debye	3.40969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	393.93
PM7_COSMO_Volue_cubic_ang	449.1
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	3.3072744172418282
OPENEYE_Name	6-(4-chlorophenyl)-2-[(3-methoxyphenyl)methyl]-5-methyl-3~{H}-thieno[2,3-d]pyrimidin-4-one
SMILES	c1cc(cc(c1)OC)Cc2nc3c(c(c(s3)c4ccc(cc4)Cl)C)c(=O)[nH]2
Canonical_SMILES	COc1cccc(c1)Cc1[nH]c(=O)c2c(n1)sc(c2C)c1ccc(cc1)Cl
InChI	1/C21H17ClN2O2S/c1-12-18-20(25)23-17(11-13-4-3-5-16(10-13)26-2)24-21(18)27-19(12)14-6-8-15(22)9-7-14/h3-10H,11H2,1-2H3,(H,23,24,25)/f/h23H
InChI_3D	1S/C21H17ClN2O2S/c1-12-18-20(25)23-17(11-13-4-3-5-16(10-13)26-2)24-21(18)27-19(12)14-6-8-15(22)9-7-14/h3-10H,11H2,1-2H3,(H,23,24,25)
AuxInfo	1/1/N:19,20,1,4,5,2,3,6,7,8,21,12,11,9,14,13,18,10,15,17,16,27,23,22,24,25,26/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;;s4d8;s10;d5s8;s6d7;s9d12;d10;s10;;s12;;s11s18;s16d18;s17s18;d17;s13s20;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:-2.6048,3.5019,0;4.7832,1.3699,0;4.7834,-.3651,0;-1.7394,3.0007,0;-3.4745,2.998,0;5.7884,1.3699,0;5.7886,-.3651,0;-2.6048,1.4968,0;4.2858,.5024,0;1.736,-.0012,0;-1.735,2.0007,0;2.6938,-.3125,0;-3.4789,1.9929,0;6.2962,.5025,0;3.2858,.5023,0;1.736,1.0058,0;.868,-.4978,0;0,1.0058,0;3.0028,-1.2636,0;-4.3427,.4916,0;-.8675,1.5032,0;.868,1.5138,0;;.8675,-1.4978,0;-4.3442,1.4916,0;2.6938,1.3169,0;7.2962,.5025,0;-2.6048,4.0019,0;4.5326,1.8025,0;4.5327,-.7978,0;-1.3068,3.2514,0;-3.9072,3.2486,0;6.0371,1.8037,0;6.0373,-.7988,0;-2.6025,.9968,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-3.8427,.4923,0;-4.8427,.4908,0;-4.342,-.0084,0;-.6188,1.937,0;-1.1162,1.0695,0;-.4327,-.2506,0;
Duplicates	CHEMBL5185714
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185714.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185714.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185714.sdf