CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187467_p7 (2529390)

Formula C₂₅H₂₇ClN₃O₃S

MW 485.02

InChIKey ZFZPMMQEZSRAIC-YDGIRRTCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 5.651

PSA 79.3

MR 139.912

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.30343

PM7_Total_Energy_ev -5316.3668

PM7_Electronic_Energy_ev -48192.18769

PM7_Dipole_Debye 9.16434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.183

PM7_LUMO_Energy_ev -4.128

PM7_COSMO_Area_square_ang 456.44

PM7_COSMO_Volue_cubic_ang 580.85

PM7_Electron_Affinity_ev 4.128

PM7_Ionization_Energy_ev 12.183

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -8.1555

PM7_Electronigativity_ev 8.1555

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 8.257253910614525

OPENEYE_Name ~{N}-[4-[[4-(3-chlorobenzoyl)piperazin-1-ium-1-yl]methyl]phenyl]-4-methyl-benzenesulfonamide

SMILES c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1cccc(c1)Cl

InChI 1/C25H26ClN3O3S/c1-19-5-11-24(12-6-19)33(31,32)27-23-9-7-20(8-10-23)18-28-13-15-29(16-14-28)25(30)21-3-2-4-22(26)17-21/h2-12,17,27H,13-16,18H2,1H3/p+1/fC25H27ClN3O3S/h28H/q+1

InChI_3D 1S/C25H26ClN3O3S/c1-19-5-11-24(12-6-19)33(31,32)27-23-9-7-20(8-10-23)18-28-13-15-29(16-14-28)25(30)21-3-2-4-22(26)17-21/h2-12,17,27H,13-16,18H2,1H3/p+1

AuxInfo 1/1/N:24,1,2,11,5,6,3,4,7,8,9,10,22,23,20,21,12,25,14,15,13,18,16,17,19,33,28,27,26,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(31,32)/F:m/E:m/CRV:33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s2d12;s5d6;s3d4;s7d8;s9d10;d11s12;s13;;;s20;s21;s14;s15;s19s20s21;s22s23s25;s16;d19;;;s17s28d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s28;s27;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;3.6231,3.4374,0;2.2962,4.5552,0;8.6724,6.7291,0;8.3679,5.0211,0;4.2707,4.2062,0;2.9438,5.324,0;7.6828,6.9056,0;7.3783,5.1975,0;-2.3847,-3.3751,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;9.0099,5.7878,0;2.6391,3.6158,0;3.9343,5.1534,0;7.0307,6.1407,0;-2.3921,-2.37,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;9.9944,5.6122,0;1.9949,2.851,0;.8674,-.4976,0;.8674,1.5126,0;5.0618,6.4918,0;1.7334,-1.9976,0;6.2218,7.3007,0;5.8707,5.3318,0;6.0463,6.3162,0;-3.2589,-1.8712,0;-1.512,-4.3764,0;-.2162,-3.622,0;3.7925,2.967,0;1.8038,4.6423,0;8.9951,7.1111,0;8.5387,4.5512,0;4.7627,4.117,0;2.7723,5.7937,0;7.5141,7.3763,0;7.0573,4.8142,0;-2.8166,-3.627,0;-1.5187,-1.3713,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.9066,5.12,0;10.0822,6.1045,0;10.4866,5.5245,0;2.3773,2.5289,0;1.6125,3.1731,0;4.8917,6.962,0;.5453,1.895,0;

Duplicates CHEMBL5187467_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187467_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187467_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187467_p7.sdf

Formula	C₂₅H₂₇ClN₃O₃S
MW	485.02
InChIKey	ZFZPMMQEZSRAIC-YDGIRRTCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	5.651
PSA	79.3
MR	139.912
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.30343
PM7_Total_Energy_ev	-5316.3668
PM7_Electronic_Energy_ev	-48192.18769
PM7_Dipole_Debye	9.16434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.183
PM7_LUMO_Energy_ev	-4.128
PM7_COSMO_Area_square_ang	456.44
PM7_COSMO_Volue_cubic_ang	580.85
PM7_Electron_Affinity_ev	4.128
PM7_Ionization_Energy_ev	12.183
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-8.1555
PM7_Electronigativity_ev	8.1555
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	8.257253910614525
OPENEYE_Name	~{N}-[4-[[4-(3-chlorobenzoyl)piperazin-1-ium-1-yl]methyl]phenyl]-4-methyl-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1cccc(c1)Cl
InChI	1/C25H26ClN3O3S/c1-19-5-11-24(12-6-19)33(31,32)27-23-9-7-20(8-10-23)18-28-13-15-29(16-14-28)25(30)21-3-2-4-22(26)17-21/h2-12,17,27H,13-16,18H2,1H3/p+1/fC25H27ClN3O3S/h28H/q+1
InChI_3D	1S/C25H26ClN3O3S/c1-19-5-11-24(12-6-19)33(31,32)27-23-9-7-20(8-10-23)18-28-13-15-29(16-14-28)25(30)21-3-2-4-22(26)17-21/h2-12,17,27H,13-16,18H2,1H3/p+1
AuxInfo	1/1/N:24,1,2,11,5,6,3,4,7,8,9,10,22,23,20,21,12,25,14,15,13,18,16,17,19,33,28,27,26,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(31,32)/F:m/E:m/CRV:33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s2d12;s5d6;s3d4;s7d8;s9d10;d11s12;s13;;;s20;s21;s14;s15;s19s20s21;s22s23s25;s16;d19;;;s17s28d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s28;s27;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;3.6231,3.4374,0;2.2962,4.5552,0;8.6724,6.7291,0;8.3679,5.0211,0;4.2707,4.2062,0;2.9438,5.324,0;7.6828,6.9056,0;7.3783,5.1975,0;-2.3847,-3.3751,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;9.0099,5.7878,0;2.6391,3.6158,0;3.9343,5.1534,0;7.0307,6.1407,0;-2.3921,-2.37,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;9.9944,5.6122,0;1.9949,2.851,0;.8674,-.4976,0;.8674,1.5126,0;5.0618,6.4918,0;1.7334,-1.9976,0;6.2218,7.3007,0;5.8707,5.3318,0;6.0463,6.3162,0;-3.2589,-1.8712,0;-1.512,-4.3764,0;-.2162,-3.622,0;3.7925,2.967,0;1.8038,4.6423,0;8.9951,7.1111,0;8.5387,4.5512,0;4.7627,4.117,0;2.7723,5.7937,0;7.5141,7.3763,0;7.0573,4.8142,0;-2.8166,-3.627,0;-1.5187,-1.3713,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.9066,5.12,0;10.0822,6.1045,0;10.4866,5.5245,0;2.3773,2.5289,0;1.6125,3.1731,0;4.8917,6.962,0;.5453,1.895,0;
Duplicates	CHEMBL5187467_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187467_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187467_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187467_p7.sdf