CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195708_p7 (2538439)

Formula C₂₅H₂₇ClN₃O₄S

MW 501.02

InChIKey JMZSEUOHXVMQHE-MDNQLPBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.64

logP 5.3512

PSA 88.53

MR 141.438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.52426

PM7_Total_Energy_ev -5611.19162

PM7_Electronic_Energy_ev -53474.79885

PM7_Dipole_Debye 11.00279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.281

PM7_LUMO_Energy_ev -4.084

PM7_COSMO_Area_square_ang 435.98

PM7_COSMO_Volue_cubic_ang 592.08

PM7_Electron_Affinity_ev 4.084

PM7_Ionization_Energy_ev 12.281

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -8.1825

PM7_Electronigativity_ev 8.1825

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 8.168025649627912

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

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

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1cccc(c1)Cl

InChI 1/C25H26ClN3O4S/c1-33-23-9-11-24(12-10-23)34(31,32)27-22-7-5-19(6-8-22)18-28-13-15-29(16-14-28)25(30)20-3-2-4-21(26)17-20/h2-12,17,27H,13-16,18H2,1H3/p+1/fC25H27ClN3O4S/h28H/q+1

InChI_3D 1S/C25H26ClN3O4S/c1-33-23-9-11-24(12-10-23)34(31,32)27-22-7-5-19(6-8-22)18-28-13-15-29(16-14-28)25(30)20-3-2-4-21(26)17-20/h2-12,17,27H,13-16,18H2,1H3/p+1

AuxInfo 1/1/N:24,1,2,11,3,4,5,6,7,8,9,10,22,23,20,21,12,25,14,13,18,15,16,17,19,34,28,27,26,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(31,32)/F:m/E:m/CRV:34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s2d12;s3d4;s5d6;s7d8;s9d10;d11s12;s13;;;s20;s21;;s14;s19s20s21;s22s23s25;s15;d19;;;s16s24;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;-.5614,4.5552,0;-1.8883,3.4374,0;-1.209,5.324,0;-2.5359,4.2062,0;-2.9476,10.0903,0;-1.3161,9.5,0;-3.2896,9.145,0;-1.6581,8.5548,0;-2.3847,-3.3751,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;-.9043,3.6158,0;-2.1995,5.1534,0;-1.9626,10.263,0;-2.6466,8.3725,0;-2.3921,-2.37,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6379,11.3789,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.327,6.4918,0;1.7334,-1.9976,0;-3.9271,7.7723,0;-2.0464,7.0919,0;-1.6224,11.2033,0;-2.9868,7.4321,0;-3.2589,-1.8712,0;-1.512,-4.3764,0;-.2162,-3.622,0;-.069,4.6423,0;-2.0577,2.967,0;-1.0375,5.7937,0;-3.0279,4.117,0;-3.2692,10.4731,0;-.824,9.5885,0;-3.7821,9.0587,0;-1.3348,8.1733,0;-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;-.5502,10.8866,0;-.7257,11.8711,0;-.1457,11.4666,0;.1223,3.1731,0;-.6425,2.5289,0;-3.8192,6.404,0;1.1895,1.895,0;

Duplicates CHEMBL5195708_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195708_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195708_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195708_p7.sdf

Formula	C₂₅H₂₇ClN₃O₄S
MW	501.02
InChIKey	JMZSEUOHXVMQHE-MDNQLPBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.64
logP	5.3512
PSA	88.53
MR	141.438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.52426
PM7_Total_Energy_ev	-5611.19162
PM7_Electronic_Energy_ev	-53474.79885
PM7_Dipole_Debye	11.00279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.281
PM7_LUMO_Energy_ev	-4.084
PM7_COSMO_Area_square_ang	435.98
PM7_COSMO_Volue_cubic_ang	592.08
PM7_Electron_Affinity_ev	4.084
PM7_Ionization_Energy_ev	12.281
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-8.1825
PM7_Electronigativity_ev	8.1825
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	8.168025649627912
OPENEYE_Name	~{N}-[4-[[4-(3-chlorobenzoyl)piperazin-1-ium-1-yl]methyl]phenyl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1cccc(c1)Cl
InChI	1/C25H26ClN3O4S/c1-33-23-9-11-24(12-10-23)34(31,32)27-22-7-5-19(6-8-22)18-28-13-15-29(16-14-28)25(30)20-3-2-4-21(26)17-20/h2-12,17,27H,13-16,18H2,1H3/p+1/fC25H27ClN3O4S/h28H/q+1
InChI_3D	1S/C25H26ClN3O4S/c1-33-23-9-11-24(12-10-23)34(31,32)27-22-7-5-19(6-8-22)18-28-13-15-29(16-14-28)25(30)20-3-2-4-21(26)17-20/h2-12,17,27H,13-16,18H2,1H3/p+1
AuxInfo	1/1/N:24,1,2,11,3,4,5,6,7,8,9,10,22,23,20,21,12,25,14,13,18,15,16,17,19,34,28,27,26,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(31,32)/F:m/E:m/CRV:34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s2d12;s3d4;s5d6;s7d8;s9d10;d11s12;s13;;;s20;s21;;s14;s19s20s21;s22s23s25;s15;d19;;;s16s24;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;-.5614,4.5552,0;-1.8883,3.4374,0;-1.209,5.324,0;-2.5359,4.2062,0;-2.9476,10.0903,0;-1.3161,9.5,0;-3.2896,9.145,0;-1.6581,8.5548,0;-2.3847,-3.3751,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;-.9043,3.6158,0;-2.1995,5.1534,0;-1.9626,10.263,0;-2.6466,8.3725,0;-2.3921,-2.37,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.6379,11.3789,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.327,6.4918,0;1.7334,-1.9976,0;-3.9271,7.7723,0;-2.0464,7.0919,0;-1.6224,11.2033,0;-2.9868,7.4321,0;-3.2589,-1.8712,0;-1.512,-4.3764,0;-.2162,-3.622,0;-.069,4.6423,0;-2.0577,2.967,0;-1.0375,5.7937,0;-3.0279,4.117,0;-3.2692,10.4731,0;-.824,9.5885,0;-3.7821,9.0587,0;-1.3348,8.1733,0;-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;-.5502,10.8866,0;-.7257,11.8711,0;-.1457,11.4666,0;.1223,3.1731,0;-.6425,2.5289,0;-3.8192,6.404,0;1.1895,1.895,0;
Duplicates	CHEMBL5195708_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195708_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195708_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195708_p7.sdf