CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191472_t0 (2533804)

Formula C₂₃H₁₉Cl₂N₃O₆S

MW 536.39

InChIKey AXHDTNXIXSPGGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.49

logP 6.4451

PSA 124.96

MR 139.572

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.14149

PM7_Total_Energy_ev -6118.72273

PM7_Electronic_Energy_ev -50534.15734

PM7_Dipole_Debye 4.30607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.808

PM7_LUMO_Energy_ev -1.507

PM7_COSMO_Area_square_ang 488.5

PM7_COSMO_Volue_cubic_ang 563.01

PM7_Electron_Affinity_ev 1.507

PM7_Ionization_Energy_ev 9.808

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -5.6575

PM7_Electronigativity_ev 5.6575

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 3.855837399108541

OPENEYE_Name (4-nitrophenyl) 4-[4-(3,4-dichlorophenyl)phenyl]sulfonylpiperazine-1-carboxylate

SMILES c1cc(ccc1c2ccc(c(c2)Cl)Cl)S(=O)(=O)N3CCN(CC3)C(=O)Oc4ccc(cc4)[N+](=O)[O-]

Canonical_SMILES O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)c1ccc(c(c1)Cl)Cl)Oc1ccc(cc1)[N](=O)O

InChI 1/C23H19Cl2N3O6S/c24-21-10-3-17(15-22(21)25)16-1-8-20(9-2-16)35(32,33)27-13-11-26(12-14-27)23(29)34-19-6-4-18(5-7-19)28(30)31/h1-10,15H,11-14H2

InChI_3D 1S/C23H20Cl2N3O6S/c24-21-10-3-17(15-22(21)25)16-1-8-20(9-2-16)35(32,33)27-13-11-26(12-14-27)23(29)34-19-6-4-18(5-7-19)28(30)31/h1-10,15H,11-14H2,(H,30,31)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,20,21,22,23,11,12,13,14,15,16,17,18,19,34,35,24,25,26,28,27,29,30,31,32,33/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(30,31)(32,33)/CRV:28.5,35.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;s2;d3;;s1d2;s3d11s12;s4d5;s6d7;s8d9;s10;s11d17;;;;s20;s21;s19s20s21;s22s23;s14;s26;d19;d26;;;s15s19;s16s25d30d31;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;/rC:1.7349,5.0255,0;-.0001,5.0255,0;.0021,7.0243,0;.8659,-4.5105,0;2.6009,-4.5105,0;.8659,-3.5053,0;2.6009,-3.5053,0;1.7349,4.0203,0;-.0001,4.0203,0;-.0023,8.0243,0;1.7372,7.0269,0;.8674,5.523,0;.8674,6.523,0;1.7334,-5.008,0;1.7334,-2.9976,0;.8674,3.5126,0;.8675,8.5282,0;1.7417,8.032,0;.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;1.7334,-1.9976,0;.8674,2.5126,0;.8631,9.5281,0;2.607,8.5333,0;2.1675,5.2761,0;-.4327,5.2761,0;-.4306,6.7736,0;.4333,-4.7611,0;3.0336,-4.7611,0;.4322,-3.2566,0;3.0347,-3.2566,0;2.1686,3.7716,0;-.4338,3.7716,0;-.436,8.273,0;2.1698,6.7762,0;-.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 CHEMBL5191472_t0;CHEMBL5191472_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191472_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191472_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191472_t0.sdf

Formula	C₂₃H₁₉Cl₂N₃O₆S
MW	536.39
InChIKey	AXHDTNXIXSPGGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.49
logP	6.4451
PSA	124.96
MR	139.572
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.14149
PM7_Total_Energy_ev	-6118.72273
PM7_Electronic_Energy_ev	-50534.15734
PM7_Dipole_Debye	4.30607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.808
PM7_LUMO_Energy_ev	-1.507
PM7_COSMO_Area_square_ang	488.5
PM7_COSMO_Volue_cubic_ang	563.01
PM7_Electron_Affinity_ev	1.507
PM7_Ionization_Energy_ev	9.808
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-5.6575
PM7_Electronigativity_ev	5.6575
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	3.855837399108541
OPENEYE_Name	(4-nitrophenyl) 4-[4-(3,4-dichlorophenyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILES	c1cc(ccc1c2ccc(c(c2)Cl)Cl)S(=O)(=O)N3CCN(CC3)C(=O)Oc4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)c1ccc(c(c1)Cl)Cl)Oc1ccc(cc1)[N](=O)O
InChI	1/C23H19Cl2N3O6S/c24-21-10-3-17(15-22(21)25)16-1-8-20(9-2-16)35(32,33)27-13-11-26(12-14-27)23(29)34-19-6-4-18(5-7-19)28(30)31/h1-10,15H,11-14H2
InChI_3D	1S/C23H20Cl2N3O6S/c24-21-10-3-17(15-22(21)25)16-1-8-20(9-2-16)35(32,33)27-13-11-26(12-14-27)23(29)34-19-6-4-18(5-7-19)28(30)31/h1-10,15H,11-14H2,(H,30,31)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,20,21,22,23,11,12,13,14,15,16,17,18,19,34,35,24,25,26,28,27,29,30,31,32,33/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)(30,31)(32,33)/CRV:28.5,35.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;s2;d3;;s1d2;s3d11s12;s4d5;s6d7;s8d9;s10;s11d17;;;;s20;s21;s19s20s21;s22s23;s14;s26;d19;d26;;;s15s19;s16s25d30d31;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;/rC:1.7349,5.0255,0;-.0001,5.0255,0;.0021,7.0243,0;.8659,-4.5105,0;2.6009,-4.5105,0;.8659,-3.5053,0;2.6009,-3.5053,0;1.7349,4.0203,0;-.0001,4.0203,0;-.0023,8.0243,0;1.7372,7.0269,0;.8674,5.523,0;.8674,6.523,0;1.7334,-5.008,0;1.7334,-2.9976,0;.8674,3.5126,0;.8675,8.5282,0;1.7417,8.032,0;.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;1.7334,-1.9976,0;.8674,2.5126,0;.8631,9.5281,0;2.607,8.5333,0;2.1675,5.2761,0;-.4327,5.2761,0;-.4306,6.7736,0;.4333,-4.7611,0;3.0336,-4.7611,0;.4322,-3.2566,0;3.0347,-3.2566,0;2.1686,3.7716,0;-.4338,3.7716,0;-.436,8.273,0;2.1698,6.7762,0;-.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	CHEMBL5191472_t0;CHEMBL5191472_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191472_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191472_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191472_t0.sdf