CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198648 (2541577)

Formula C₂₃H₂₂N₄O₃S₂

MW 466.57

InChIKey WLWDBQBWLFNEOR-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 5.8111

PSA 137.67

MR 128.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.62476

PM7_Total_Energy_ev -5105.48499

PM7_Electronic_Energy_ev -41800.48566

PM7_Dipole_Debye 10.93389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 466.24

PM7_COSMO_Volue_cubic_ang 533.06

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.297

PM7_Global_Hardness_ev 3.6485

PM7_Global_Softness_ev 0.27408524050979854

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -0.912125

PM7_Electrophilicity_ev 3.5819728998218445

OPENEYE_Name 4-[[4-(benzothiophen-2-yl)pyrimidin-2-yl]amino]-~{N}-(3-methylsulfonylpropyl)benzamide

SMILES c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)NCCCS(=O)(=O)C

Canonical_SMILES O=C(c1ccc(cc1)Nc1nccc(n1)c1cc2c(s1)cccc2)NCCCS(=O)(=O)C

InChI 1/C23H22N4O3S2/c1-32(29,30)14-4-12-24-22(28)16-7-9-18(10-8-16)26-23-25-13-11-19(27-23)21-15-17-5-2-3-6-20(17)31-21/h2-3,5-11,13,15H,4,12,14H2,1H3,(H,24,28)(H,25,26,27)/f/h24,26H

InChI_3D 1S/C23H22N4O3S2/c1-32(29,30)14-4-12-24-22(28)16-7-9-18(10-8-16)26-23-25-13-11-19(27-23)21-15-17-5-2-3-6-20(17)31-21/h2-3,5-11,13,15H,4,12,14H2,1H3,(H,24,28)(H,25,26,27)

AuxInfo 1/1/N:20,1,2,21,3,8,4,5,6,7,9,22,11,23,10,13,12,14,16,15,17,19,18,27,24,26,25,28,29,30,31,32/E:(7,8)(9,10)(29,30)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d9;d3s10;s4d5;s6d7;d8s12;s9;d10s16;;s13;;;s21;s21;s11d18;d16s18;s14s18;s19s22;d19;;;s15s17;s20s23d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;1.8674,-3.9155,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;-.1442,-3.9153,0;;1.6822,-2.0896,0;0,1.0051,0;1.3708,-3.0474,0;2.611,4.513,0;2.6052,2.5026,0;.3638,-3.0474,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;2.6139,5.513,0;3.4958,11.0105,0;3.4871,8.0105,0;3.4842,7.0105,0;3.49,9.0105,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;3.4813,6.0105,0;1.7493,6.0155,0;2.4929,10.0133,0;4.4929,10.0076,0;.0528,-2.0896,0;3.4929,10.0105,0;1.6201,-5.2161,0;.115,-5.2171,0;2.3674,-3.9157,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.6442,-3.9153,0;-.4327,-.2506,0;2.1577,-1.9352,0;-.4337,1.2538,0;3.9958,11.009,0;2.9958,11.0119,0;3.4972,11.5105,0;3.9871,8.009,0;2.9871,8.0119,0;2.9842,7.0119,0;3.9842,7.009,0;3.99,9.009,0;2.99,9.0119,0;3.0346,1.2513,0;3.9136,5.7592,0;

Duplicates CHEMBL5198648

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198648.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198648.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198648.sdf

Formula	C₂₃H₂₂N₄O₃S₂
MW	466.57
InChIKey	WLWDBQBWLFNEOR-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	5.8111
PSA	137.67
MR	128.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.62476
PM7_Total_Energy_ev	-5105.48499
PM7_Electronic_Energy_ev	-41800.48566
PM7_Dipole_Debye	10.93389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	466.24
PM7_COSMO_Volue_cubic_ang	533.06
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.297
PM7_Global_Hardness_ev	3.6485
PM7_Global_Softness_ev	0.27408524050979854
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-0.912125
PM7_Electrophilicity_ev	3.5819728998218445
OPENEYE_Name	4-[[4-(benzothiophen-2-yl)pyrimidin-2-yl]amino]-~{N}-(3-methylsulfonylpropyl)benzamide
SMILES	c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)NCCCS(=O)(=O)C
Canonical_SMILES	O=C(c1ccc(cc1)Nc1nccc(n1)c1cc2c(s1)cccc2)NCCCS(=O)(=O)C
InChI	1/C23H22N4O3S2/c1-32(29,30)14-4-12-24-22(28)16-7-9-18(10-8-16)26-23-25-13-11-19(27-23)21-15-17-5-2-3-6-20(17)31-21/h2-3,5-11,13,15H,4,12,14H2,1H3,(H,24,28)(H,25,26,27)/f/h24,26H
InChI_3D	1S/C23H22N4O3S2/c1-32(29,30)14-4-12-24-22(28)16-7-9-18(10-8-16)26-23-25-13-11-19(27-23)21-15-17-5-2-3-6-20(17)31-21/h2-3,5-11,13,15H,4,12,14H2,1H3,(H,24,28)(H,25,26,27)
AuxInfo	1/1/N:20,1,2,21,3,8,4,5,6,7,9,22,11,23,10,13,12,14,16,15,17,19,18,27,24,26,25,28,29,30,31,32/E:(7,8)(9,10)(29,30)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d9;d3s10;s4d5;s6d7;d8s12;s9;d10s16;;s13;;;s21;s21;s11d18;d16s18;s14s18;s19s22;d19;;;s15s17;s20s23d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;1.8674,-3.9155,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;-.1442,-3.9153,0;;1.6822,-2.0896,0;0,1.0051,0;1.3708,-3.0474,0;2.611,4.513,0;2.6052,2.5026,0;.3638,-3.0474,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;2.6139,5.513,0;3.4958,11.0105,0;3.4871,8.0105,0;3.4842,7.0105,0;3.49,9.0105,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;3.4813,6.0105,0;1.7493,6.0155,0;2.4929,10.0133,0;4.4929,10.0076,0;.0528,-2.0896,0;3.4929,10.0105,0;1.6201,-5.2161,0;.115,-5.2171,0;2.3674,-3.9157,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.6442,-3.9153,0;-.4327,-.2506,0;2.1577,-1.9352,0;-.4337,1.2538,0;3.9958,11.009,0;2.9958,11.0119,0;3.4972,11.5105,0;3.9871,8.009,0;2.9871,8.0119,0;2.9842,7.0119,0;3.9842,7.009,0;3.99,9.009,0;2.99,9.0119,0;3.0346,1.2513,0;3.9136,5.7592,0;
Duplicates	CHEMBL5198648
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198648.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198648.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198648.sdf