CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198843_t0 (2541787)

Formula C₂₃H₂₀ClN₃O₇S

MW 517.94

InChIKey WXBPYNLGCHHCAT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.51

logP 5.917

PSA 134.19

MR 135.642

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.65127

PM7_Total_Energy_ev -6160.11674

PM7_Electronic_Energy_ev -51805.59106

PM7_Dipole_Debye 2.70242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.77

PM7_LUMO_Energy_ev -1.555

PM7_COSMO_Area_square_ang 474.4

PM7_COSMO_Volue_cubic_ang 557.27

PM7_Electron_Affinity_ev 1.555

PM7_Ionization_Energy_ev 9.77

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -5.6625

PM7_Electronigativity_ev 5.6625

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 3.903092665855143

OPENEYE_Name (4-nitrophenyl) 4-[4-(2-chlorophenoxy)phenyl]sulfonylpiperazine-1-carboxylate

SMILES c1ccc(c(c1)Oc2ccc(cc2)S(=O)(=O)N3CCN(CC3)C(=O)Oc4ccc(cc4)[N+](=O)[O-])Cl

Canonical_SMILES O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)Oc1ccccc1Cl)Oc1ccc(cc1)[N](=O)O

InChI 1/C23H20ClN3O7S/c24-21-3-1-2-4-22(21)33-18-9-11-20(12-10-18)35(31,32)26-15-13-25(14-16-26)23(28)34-19-7-5-17(6-8-19)27(29)30/h1-12H,13-16H2

InChI_3D 1S/C23H21ClN3O7S/c24-21-3-1-2-4-22(21)33-18-9-11-20(12-10-18)35(31,32)26-15-13-25(14-16-26)23(28)34-19-7-5-17(6-8-19)27(29)30/h1-12H,13-16H2,(H,29,30)

AuxInfo 1/0/N:2,1,12,5,3,4,6,7,8,9,10,11,20,21,22,23,13,14,15,17,18,16,19,35,24,25,26,28,27,29,30,31,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(29,30)(31,32)/CRV:27.5,35.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s9;s2;s3d4;s8d9;s6d7;d5;s10d11;d12s16;;;;s20;s21;s19s20s21;s22s23;s13;s26;d19;d26;;;s14s16;s15s19;s17s25d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-1.7337,7.7678,0;-1.7396,8.7678,0;.8659,-4.5105,0;2.6009,-4.5105,0;-.8677,7.2678,0;.8659,-3.5053,0;2.6009,-3.5053,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;-.8706,9.273,0;1.7334,-5.008,0;.8674,5.523,0;1.7334,-2.9976,0;.0014,7.773,0;.8674,3.5126,0;.0043,8.7781,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.008,0;2.5994,-6.508,0;.0014,-1.9976,0;.8674,-6.508,0;1.8674,2.5126,0;-.1326,2.5126,0;.8674,7.273,0;1.7334,-1.9976,0;.8674,2.5126,0;.8689,9.2807,0;-2.166,7.5165,0;-2.1737,9.0159,0;.4333,-4.7611,0;3.0336,-4.7611,0;-.8669,6.7678,0;.4322,-3.2566,0;3.0347,-3.2566,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;-.8735,9.773,0;-.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;

Duplicates CHEMBL5198843_t0;CHEMBL5198843_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198843_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198843_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198843_t0.sdf

Formula	C₂₃H₂₀ClN₃O₇S
MW	517.94
InChIKey	WXBPYNLGCHHCAT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.51
logP	5.917
PSA	134.19
MR	135.642
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.65127
PM7_Total_Energy_ev	-6160.11674
PM7_Electronic_Energy_ev	-51805.59106
PM7_Dipole_Debye	2.70242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.77
PM7_LUMO_Energy_ev	-1.555
PM7_COSMO_Area_square_ang	474.4
PM7_COSMO_Volue_cubic_ang	557.27
PM7_Electron_Affinity_ev	1.555
PM7_Ionization_Energy_ev	9.77
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-5.6625
PM7_Electronigativity_ev	5.6625
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	3.903092665855143
OPENEYE_Name	(4-nitrophenyl) 4-[4-(2-chlorophenoxy)phenyl]sulfonylpiperazine-1-carboxylate
SMILES	c1ccc(c(c1)Oc2ccc(cc2)S(=O)(=O)N3CCN(CC3)C(=O)Oc4ccc(cc4)[N+](=O)[O-])Cl
Canonical_SMILES	O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)Oc1ccccc1Cl)Oc1ccc(cc1)[N](=O)O
InChI	1/C23H20ClN3O7S/c24-21-3-1-2-4-22(21)33-18-9-11-20(12-10-18)35(31,32)26-15-13-25(14-16-26)23(28)34-19-7-5-17(6-8-19)27(29)30/h1-12H,13-16H2
InChI_3D	1S/C23H21ClN3O7S/c24-21-3-1-2-4-22(21)33-18-9-11-20(12-10-18)35(31,32)26-15-13-25(14-16-26)23(28)34-19-7-5-17(6-8-19)27(29)30/h1-12H,13-16H2,(H,29,30)
AuxInfo	1/0/N:2,1,12,5,3,4,6,7,8,9,10,11,20,21,22,23,13,14,15,17,18,16,19,35,24,25,26,28,27,29,30,31,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(29,30)(31,32)/CRV:27.5,35.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s9;s2;s3d4;s8d9;s6d7;d5;s10d11;d12s16;;;;s20;s21;s19s20s21;s22s23;s13;s26;d19;d26;;;s14s16;s15s19;s17s25d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-1.7337,7.7678,0;-1.7396,8.7678,0;.8659,-4.5105,0;2.6009,-4.5105,0;-.8677,7.2678,0;.8659,-3.5053,0;2.6009,-3.5053,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;-.8706,9.273,0;1.7334,-5.008,0;.8674,5.523,0;1.7334,-2.9976,0;.0014,7.773,0;.8674,3.5126,0;.0043,8.7781,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.008,0;2.5994,-6.508,0;.0014,-1.9976,0;.8674,-6.508,0;1.8674,2.5126,0;-.1326,2.5126,0;.8674,7.273,0;1.7334,-1.9976,0;.8674,2.5126,0;.8689,9.2807,0;-2.166,7.5165,0;-2.1737,9.0159,0;.4333,-4.7611,0;3.0336,-4.7611,0;-.8669,6.7678,0;.4322,-3.2566,0;3.0347,-3.2566,0;2.1675,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;-.8735,9.773,0;-.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;
Duplicates	CHEMBL5198843_t0;CHEMBL5198843_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198843_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198843_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198843_t0.sdf