CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190564_p7 (2532802)

Formula C₂₃H₂₅ClN₅O₄S

MW 502.99

InChIKey WIFXFOKJXVGXKE-OUVKPTELNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.99

logP 4.1412

PSA 114.31

MR 137.028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.21994

PM7_Total_Energy_ev -5710.0101

PM7_Electronic_Energy_ev -53601.39364

PM7_Dipole_Debye 9.11466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.359

PM7_LUMO_Energy_ev -4.646

PM7_COSMO_Area_square_ang 432.93

PM7_COSMO_Volue_cubic_ang 577.01

PM7_Electron_Affinity_ev 4.646

PM7_Ionization_Energy_ev 12.359

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -8.5025

PM7_Electronigativity_ev 8.5025

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 9.37281294567613

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

SMILES c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3cnc(cn3)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1cnc(cn1)C[NH+]1CCN(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)/p+1/fC23H25ClN5O4S/h27-28H/q+1

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)/p+1

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:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-7.2716,1.9049,0;-6.926,.9664,0;5.2035,-1.0127,0;6.0754,.4874,0;4.3344,-.5075,0;5.2063,.9925,0;-6.6262,2.6755,0;-5.2961,1.5614,0;0,1.0051,0;1.7348,0,0;-5.9415,.7908,0;6.0696,-.5126,0;4.3314,.4976,0;-5.6351,2.5077,0;;1.7348,1.0051,0;-5.3438,-.854,0;-3.7181,-.2607,0;-4.0202,-1.969,0;-2.7283,-.4358,0;-3.0305,-2.144,0;6.9313,-2.0151,0;-.8653,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;-4.3591,-1.0281,0;-2.3797,-1.3783,0;2.6023,1.5026,0;-5.9871,-1.6197,0;2.9643,.1355,0;3.9693,1.8647,0;6.9341,-1.0151,0;3.4668,1.0001,0;-4.993,3.2743,0;-7.7642,1.9905,0;-7.247,.5831,0;5.2028,-1.5127,0;6.5095,.7355,0;3.9014,-.7576,0;5.2092,1.4925,0;-6.799,3.1446,0;-4.8038,1.4736,0;-.4337,1.2538,0;2.1675,-.2506,0;-4.1514,-.0112,0;-3.5472,.2092,0;-4.021,-2.469,0;-4.5128,-2.0546,0;-2.729,.0642,0;-2.2362,-.3473,0;-2.5986,-2.3959,0;-3.2027,-2.6135,0;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;-2.0592,-1.7621,0;

Duplicates CHEMBL5190564_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190564_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190564_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190564_p7.sdf

Formula	C₂₃H₂₅ClN₅O₄S
MW	502.99
InChIKey	WIFXFOKJXVGXKE-OUVKPTELNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.99
logP	4.1412
PSA	114.31
MR	137.028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.21994
PM7_Total_Energy_ev	-5710.0101
PM7_Electronic_Energy_ev	-53601.39364
PM7_Dipole_Debye	9.11466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.359
PM7_LUMO_Energy_ev	-4.646
PM7_COSMO_Area_square_ang	432.93
PM7_COSMO_Volue_cubic_ang	577.01
PM7_Electron_Affinity_ev	4.646
PM7_Ionization_Energy_ev	12.359
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-8.5025
PM7_Electronigativity_ev	8.5025
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	9.37281294567613
OPENEYE_Name	~{N}-[5-[[4-(3-chlorobenzoyl)piperazin-1-ium-1-yl]methyl]pyrazin-2-yl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3cnc(cn3)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1cnc(cn1)C[NH+]1CCN(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)/p+1/fC23H25ClN5O4S/h27-28H/q+1
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)/p+1
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:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-7.2716,1.9049,0;-6.926,.9664,0;5.2035,-1.0127,0;6.0754,.4874,0;4.3344,-.5075,0;5.2063,.9925,0;-6.6262,2.6755,0;-5.2961,1.5614,0;0,1.0051,0;1.7348,0,0;-5.9415,.7908,0;6.0696,-.5126,0;4.3314,.4976,0;-5.6351,2.5077,0;;1.7348,1.0051,0;-5.3438,-.854,0;-3.7181,-.2607,0;-4.0202,-1.969,0;-2.7283,-.4358,0;-3.0305,-2.144,0;6.9313,-2.0151,0;-.8653,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;-4.3591,-1.0281,0;-2.3797,-1.3783,0;2.6023,1.5026,0;-5.9871,-1.6197,0;2.9643,.1355,0;3.9693,1.8647,0;6.9341,-1.0151,0;3.4668,1.0001,0;-4.993,3.2743,0;-7.7642,1.9905,0;-7.247,.5831,0;5.2028,-1.5127,0;6.5095,.7355,0;3.9014,-.7576,0;5.2092,1.4925,0;-6.799,3.1446,0;-4.8038,1.4736,0;-.4337,1.2538,0;2.1675,-.2506,0;-4.1514,-.0112,0;-3.5472,.2092,0;-4.021,-2.469,0;-4.5128,-2.0546,0;-2.729,.0642,0;-2.2362,-.3473,0;-2.5986,-2.3959,0;-3.2027,-2.6135,0;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;-2.0592,-1.7621,0;
Duplicates	CHEMBL5190564_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190564_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190564_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190564_p7.sdf