CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198768_p7 (2541699)

Formula C₂₃H₃₂ClN₅O₃S

MW 494.05

InChIKey SZZOLMYJVFQRIY-SOUJVQMNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.5359

PSA 86.98

MR 147.801

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 274.56006

PM7_Total_Energy_ev -5502.26298

PM7_Electronic_Energy_ev -49014.70253

PM7_Dipole_Debye 36.96229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.112

PM7_LUMO_Energy_ev -5.86

PM7_COSMO_Area_square_ang 488.13

PM7_COSMO_Volue_cubic_ang 581.84

PM7_Electron_Affinity_ev 5.86

PM7_Ionization_Energy_ev 13.112

PM7_Energy_Gap_ev 7.252

PM7_Global_Hardness_ev 3.626

PM7_Global_Softness_ev 0.27578599007170435

PM7_Chemical_Potential_ev -9.486

PM7_Electronigativity_ev 9.486

PM7_Back_Donation_Energy_ev -0.9065

PM7_Electrophilicity_ev 12.408190292333149

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

SMILES c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)NS(=O)(=O)N4CC[NH+](CC4)C

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

InChI 1/C23H30ClN5O3S/c1-26-9-15-29(16-10-26)33(31,32)25-22-7-5-19(6-8-22)18-27-11-13-28(14-12-27)23(30)20-3-2-4-21(24)17-20/h2-8,17,25H,9-16,18H2,1H3/p+2/fC23H32ClN5O3S/h26-27H/q+2

InChI_3D 1S/C23H30ClN5O3S/c1-26-9-15-29(16-10-26)33(31,32)25-22-7-5-19(6-8-22)18-27-11-13-28(14-12-27)23(30)20-3-2-4-21(24)17-20/h2-8,17,25H,9-16,18H2,1H3/p+2

AuxInfo 1/1/N:22,1,2,7,3,4,5,6,16,17,18,19,14,15,20,21,8,23,10,9,12,11,13,33,28,25,26,24,27,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(31,32)/F:m/E:m/CRV:33.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;d7s8;s9;;;;;s14;s15;s16;s17;;s10;s13s14s15;s16s17s22;s18s19s23;s20s21;s11;d13;;;s27s28d30d31;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s28;s25;s26;/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;-2.3847,-3.3751,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;-.9043,3.6158,0;-2.1995,5.1534,0;-2.3921,-2.37,0;.8674,-1.4976,0;;1.7348,0,0;-1.3197,9.4904,0;-2.951,10.0806,0;0,1.0051,0;1.7348,1.0051,0;-1.6616,8.5453,0;-3.293,9.1355,0;-.4472,11.1378,0;-.2601,2.851,0;.8674,-.4976,0;-1.9627,10.2628,0;.8674,1.5126,0;-2.6466,8.3725,0;-3.327,6.4918,0;1.7334,-1.9976,0;-3.9271,7.7723,0;-2.0464,7.0919,0;-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;-2.8166,-3.627,0;-1.5187,-1.3713,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.8867,9.2404,0;-.9976,9.8729,0;-2.9539,10.5806,0;-3.4437,10.1656,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.6616,8.0453,0;-1.1691,8.459,0;-3.7267,9.3843,0;-3.6129,8.7513,0;-.1972,10.7048,0;-.6972,11.5708,0;-.0141,11.3878,0;.1223,3.1731,0;-.6425,2.5289,0;-3.8192,6.404,0;-2.1355,10.732,0;1.1895,1.895,0;

Duplicates CHEMBL5198768_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198768_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198768_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198768_p7.sdf

Formula	C₂₃H₃₂ClN₅O₃S
MW	494.05
InChIKey	SZZOLMYJVFQRIY-SOUJVQMNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.5359
PSA	86.98
MR	147.801
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	274.56006
PM7_Total_Energy_ev	-5502.26298
PM7_Electronic_Energy_ev	-49014.70253
PM7_Dipole_Debye	36.96229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.112
PM7_LUMO_Energy_ev	-5.86
PM7_COSMO_Area_square_ang	488.13
PM7_COSMO_Volue_cubic_ang	581.84
PM7_Electron_Affinity_ev	5.86
PM7_Ionization_Energy_ev	13.112
PM7_Energy_Gap_ev	7.252
PM7_Global_Hardness_ev	3.626
PM7_Global_Softness_ev	0.27578599007170435
PM7_Chemical_Potential_ev	-9.486
PM7_Electronigativity_ev	9.486
PM7_Back_Donation_Energy_ev	-0.9065
PM7_Electrophilicity_ev	12.408190292333149
OPENEYE_Name	~{N}-[4-[[4-(3-chlorobenzoyl)piperazin-1-ium-1-yl]methyl]phenyl]-4-methyl-piperazin-4-ium-1-sulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)NS(=O)(=O)N4CC[NH+](CC4)C
Canonical_SMILES	C[NH+]1CCN(CC1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1cccc(c1)Cl
InChI	1/C23H30ClN5O3S/c1-26-9-15-29(16-10-26)33(31,32)25-22-7-5-19(6-8-22)18-27-11-13-28(14-12-27)23(30)20-3-2-4-21(24)17-20/h2-8,17,25H,9-16,18H2,1H3/p+2/fC23H32ClN5O3S/h26-27H/q+2
InChI_3D	1S/C23H30ClN5O3S/c1-26-9-15-29(16-10-26)33(31,32)25-22-7-5-19(6-8-22)18-27-11-13-28(14-12-27)23(30)20-3-2-4-21(24)17-20/h2-8,17,25H,9-16,18H2,1H3/p+2
AuxInfo	1/1/N:22,1,2,7,3,4,5,6,16,17,18,19,14,15,20,21,8,23,10,9,12,11,13,33,28,25,26,24,27,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(31,32)/F:m/E:m/CRV:33.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;d7s8;s9;;;;;s14;s15;s16;s17;;s10;s13s14s15;s16s17s22;s18s19s23;s20s21;s11;d13;;;s27s28d30d31;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s28;s25;s26;/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;-2.3847,-3.3751,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;-.9043,3.6158,0;-2.1995,5.1534,0;-2.3921,-2.37,0;.8674,-1.4976,0;;1.7348,0,0;-1.3197,9.4904,0;-2.951,10.0806,0;0,1.0051,0;1.7348,1.0051,0;-1.6616,8.5453,0;-3.293,9.1355,0;-.4472,11.1378,0;-.2601,2.851,0;.8674,-.4976,0;-1.9627,10.2628,0;.8674,1.5126,0;-2.6466,8.3725,0;-3.327,6.4918,0;1.7334,-1.9976,0;-3.9271,7.7723,0;-2.0464,7.0919,0;-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;-2.8166,-3.627,0;-1.5187,-1.3713,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.8867,9.2404,0;-.9976,9.8729,0;-2.9539,10.5806,0;-3.4437,10.1656,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.6616,8.0453,0;-1.1691,8.459,0;-3.7267,9.3843,0;-3.6129,8.7513,0;-.1972,10.7048,0;-.6972,11.5708,0;-.0141,11.3878,0;.1223,3.1731,0;-.6425,2.5289,0;-3.8192,6.404,0;-2.1355,10.732,0;1.1895,1.895,0;
Duplicates	CHEMBL5198768_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198768_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198768_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198768_p7.sdf