CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190564_p0 (2532801)

Formula C₂₃H₂₄ClN₅O₄S

MW 501.99

InChIKey WIFXFOKJXVGXKE-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.99

logP 3.927

PSA 113.11

MR 136.065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.31631

PM7_Total_Energy_ev -5703.20917

PM7_Electronic_Energy_ev -52165.60171

PM7_Dipole_Debye 5.2853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 442.95

PM7_COSMO_Volue_cubic_ang 580.25

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -5.182

PM7_Electronigativity_ev 5.182

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 3.1839132084420205

OPENEYE_Name ~{N}-[5-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]pyrazin-2-yl]-4-methoxy-benzenesulfonamide

SMILES c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3cnc(cn3)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1cnc(cn1)CN1CCN(CC1)C(=O)c1cccc(c1)Cl

InChI 1/C23H24ClN5O4S/c1-33-20-5-7-21(8-6-20)34(31,32)27-22-15-25-19(14-26-22)16-28-9-11-29(12-10-28)23(30)17-3-2-4-18(24)13-17/h2-8,13-15H,9-12,16H2,1H3,(H,26,27)/f/h27H

InChI_3D 1S/C23H24ClN5O4S/c1-33-20-5-7-21(8-6-20)34(31,32)27-22-15-25-19(14-26-22)16-28-9-11-29(12-10-28)23(30)17-3-2-4-18(24)13-17/h2-8,13-15H,9-12,16H2,1H3,(H,26,27)

AuxInfo 1/1/N:22,1,2,7,3,4,5,6,20,21,18,19,8,9,10,23,11,14,15,12,13,16,17,34,24,25,28,27,26,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s2d8;s3d4;s5d6;d7s8;d9;s10;s11;;;s18;s19;;s15;d10s15;s9d16;s17s18s19;s20s21s23;s16;d17;;;s12s22;s13s28d30d31;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s28;/rC:-7.5872,-1.6431,0;-6.7183,-2.1382,0;5.2035,-1.0127,0;6.0754,.4874,0;4.3344,-.5075,0;5.2063,.9925,0;-7.5901,-.6379,0;-5.8551,-.633,0;0,1.0051,0;1.7348,0,0;-5.8522,-1.6382,0;6.0696,-.5126,0;4.3314,.4976,0;-6.724,-.1278,0;;1.7348,1.0051,0;-4.3355,-2.5111,0;-3.4743,-1.0099,0;-2.6048,-2.5111,0;-2.6046,-.5062,0;-1.7351,-2.0073,0;6.9313,-2.0151,0;-.8653,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;-3.4702,-2.0099,0;-1.7307,-1.0024,0;2.6023,1.5026,0;-4.3341,-3.5111,0;2.9643,.1355,0;3.9693,1.8647,0;6.9341,-1.0151,0;3.4668,1.0001,0;-6.7269,.8722,0;-8.0192,-1.895,0;-6.7169,-2.6381,0;5.2028,-1.5127,0;6.5095,.7355,0;3.9014,-.7576,0;5.2092,1.4925,0;-8.0245,-.3904,0;-5.4221,-.383,0;-.4337,1.2538,0;2.1675,-.2506,0;-3.9664,-1.0983,0;-3.6464,-.5405,0;-2.2833,-2.894,0;-2.9264,-2.894,0;-2.9272,-.1242,0;-2.2852,-.1215,0;-1.2425,-1.9217,0;-1.5643,-2.4773,0;6.4313,-2.0137,0;7.4313,-2.0166,0;6.9298,-2.5151,0;-.6147,-.9339,0;-1.1159,-.0685,0;2.6037,2.0026,0;

Duplicates CHEMBL5190564_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190564_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190564_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190564_p0.sdf

Formula	C₂₃H₂₄ClN₅O₄S
MW	501.99
InChIKey	WIFXFOKJXVGXKE-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.99
logP	3.927
PSA	113.11
MR	136.065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.31631
PM7_Total_Energy_ev	-5703.20917
PM7_Electronic_Energy_ev	-52165.60171
PM7_Dipole_Debye	5.2853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	442.95
PM7_COSMO_Volue_cubic_ang	580.25
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-5.182
PM7_Electronigativity_ev	5.182
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	3.1839132084420205
OPENEYE_Name	~{N}-[5-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]pyrazin-2-yl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3cnc(cn3)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1cnc(cn1)CN1CCN(CC1)C(=O)c1cccc(c1)Cl
InChI	1/C23H24ClN5O4S/c1-33-20-5-7-21(8-6-20)34(31,32)27-22-15-25-19(14-26-22)16-28-9-11-29(12-10-28)23(30)17-3-2-4-18(24)13-17/h2-8,13-15H,9-12,16H2,1H3,(H,26,27)/f/h27H
InChI_3D	1S/C23H24ClN5O4S/c1-33-20-5-7-21(8-6-20)34(31,32)27-22-15-25-19(14-26-22)16-28-9-11-29(12-10-28)23(30)17-3-2-4-18(24)13-17/h2-8,13-15H,9-12,16H2,1H3,(H,26,27)
AuxInfo	1/1/N:22,1,2,7,3,4,5,6,20,21,18,19,8,9,10,23,11,14,15,12,13,16,17,34,24,25,28,27,26,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s2d8;s3d4;s5d6;d7s8;d9;s10;s11;;;s18;s19;;s15;d10s15;s9d16;s17s18s19;s20s21s23;s16;d17;;;s12s22;s13s28d30d31;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s28;/rC:-7.5872,-1.6431,0;-6.7183,-2.1382,0;5.2035,-1.0127,0;6.0754,.4874,0;4.3344,-.5075,0;5.2063,.9925,0;-7.5901,-.6379,0;-5.8551,-.633,0;0,1.0051,0;1.7348,0,0;-5.8522,-1.6382,0;6.0696,-.5126,0;4.3314,.4976,0;-6.724,-.1278,0;;1.7348,1.0051,0;-4.3355,-2.5111,0;-3.4743,-1.0099,0;-2.6048,-2.5111,0;-2.6046,-.5062,0;-1.7351,-2.0073,0;6.9313,-2.0151,0;-.8653,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;-3.4702,-2.0099,0;-1.7307,-1.0024,0;2.6023,1.5026,0;-4.3341,-3.5111,0;2.9643,.1355,0;3.9693,1.8647,0;6.9341,-1.0151,0;3.4668,1.0001,0;-6.7269,.8722,0;-8.0192,-1.895,0;-6.7169,-2.6381,0;5.2028,-1.5127,0;6.5095,.7355,0;3.9014,-.7576,0;5.2092,1.4925,0;-8.0245,-.3904,0;-5.4221,-.383,0;-.4337,1.2538,0;2.1675,-.2506,0;-3.9664,-1.0983,0;-3.6464,-.5405,0;-2.2833,-2.894,0;-2.9264,-2.894,0;-2.9272,-.1242,0;-2.2852,-.1215,0;-1.2425,-1.9217,0;-1.5643,-2.4773,0;6.4313,-2.0137,0;7.4313,-2.0166,0;6.9298,-2.5151,0;-.6147,-.9339,0;-1.1159,-.0685,0;2.6037,2.0026,0;
Duplicates	CHEMBL5190564_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190564_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190564_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190564_p0.sdf