CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199471_t0 (2542442)

Formula C₂₃H₁₉Cl₂N₃O₇S

MW 552.39

InChIKey OHVWKHRZHWQZFP-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

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 3.12

logP 6.5704

PSA 134.19

MR 140.652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.32337

PM7_Total_Energy_ev -6413.6301

PM7_Electronic_Energy_ev -55717.93945

PM7_Dipole_Debye 4.37353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.82

PM7_LUMO_Energy_ev -1.467

PM7_COSMO_Area_square_ang 477.27

PM7_COSMO_Volue_cubic_ang 588.34

PM7_Electron_Affinity_ev 1.467

PM7_Ionization_Energy_ev 9.82

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -5.6435

PM7_Electronigativity_ev 5.6435

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 3.8128926433616663

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

SMILES c1cc(ccc1[N+](=O)[O-])OC(=O)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)Oc4ccc(c(c4)Cl)Cl

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

InChI 1/C23H19Cl2N3O7S/c24-21-10-7-19(15-22(21)25)34-17-5-8-20(9-6-17)36(32,33)27-13-11-26(12-14-27)23(29)35-18-3-1-16(2-4-18)28(30)31/h1-10,15H,11-14H2

InChI_3D 1S/C23H20Cl2N3O7S/c24-21-10-7-19(15-22(21)25)34-17-5-8-20(9-6-17)36(32,33)27-13-11-26(12-14-27)23(29)35-18-3-1-16(2-4-18)28(30)31/h1-10,15H,11-14H2,(H,30,31)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,20,21,22,23,11,12,13,14,15,16,17,18,19,35,36,24,25,26,28,27,29,30,31,32,33,34/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(30,31)(32,33)/CRV:28.5,36.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s6;d7;;s1d2;s5d6;s3d4;s7d11;s8d9;s10;s11d17;;;;s20;s21;s19s20s21;s22s23;s12;s26;d19;d26;;;s13s15;s14s19;s16s25d30d31;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;/rC:.8659,-4.5105,0;2.6009,-4.5105,0;.8659,-3.5053,0;2.6009,-3.5053,0;1.7349,5.0255,0;-.0001,5.0255,0;-.8654,7.2742,0;1.7349,4.0203,0;-.0001,4.0203,0;-1.7336,7.7705,0;-.0001,8.7782,0;1.7334,-5.008,0;.8674,5.523,0;1.7334,-2.9976,0;.0014,7.773,0;.8674,3.5126,0;-1.7351,8.7757,0;-.8683,9.2846,0;.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;-2.6033,9.2719,0;-.8698,10.2846,0;.4333,-4.7611,0;3.0336,-4.7611,0;.4322,-3.2566,0;3.0347,-3.2566,0;2.1675,5.2761,0;-.4327,5.2761,0;-.8647,6.7742,0;2.1686,3.7716,0;-.4338,3.7716,0;-2.1659,7.5192,0;.4333,9.0276,0;-.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 CHEMBL5199471_t0;CHEMBL5199471_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199471_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199471_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199471_t0.sdf

Formula	C₂₃H₁₉Cl₂N₃O₇S
MW	552.39
InChIKey	OHVWKHRZHWQZFP-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
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	3.12
logP	6.5704
PSA	134.19
MR	140.652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.32337
PM7_Total_Energy_ev	-6413.6301
PM7_Electronic_Energy_ev	-55717.93945
PM7_Dipole_Debye	4.37353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.82
PM7_LUMO_Energy_ev	-1.467
PM7_COSMO_Area_square_ang	477.27
PM7_COSMO_Volue_cubic_ang	588.34
PM7_Electron_Affinity_ev	1.467
PM7_Ionization_Energy_ev	9.82
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-5.6435
PM7_Electronigativity_ev	5.6435
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	3.8128926433616663
OPENEYE_Name	(4-nitrophenyl) 4-[4-(3,4-dichlorophenoxy)phenyl]sulfonylpiperazine-1-carboxylate
SMILES	c1cc(ccc1[N+](=O)[O-])OC(=O)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)Oc4ccc(c(c4)Cl)Cl
Canonical_SMILES	O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(c(c1)Cl)Cl)Oc1ccc(cc1)[N](=O)O
InChI	1/C23H19Cl2N3O7S/c24-21-10-7-19(15-22(21)25)34-17-5-8-20(9-6-17)36(32,33)27-13-11-26(12-14-27)23(29)35-18-3-1-16(2-4-18)28(30)31/h1-10,15H,11-14H2
InChI_3D	1S/C23H20Cl2N3O7S/c24-21-10-7-19(15-22(21)25)34-17-5-8-20(9-6-17)36(32,33)27-13-11-26(12-14-27)23(29)35-18-3-1-16(2-4-18)28(30)31/h1-10,15H,11-14H2,(H,30,31)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,20,21,22,23,11,12,13,14,15,16,17,18,19,35,36,24,25,26,28,27,29,30,31,32,33,34/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(30,31)(32,33)/CRV:28.5,36.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSClClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s6;d7;;s1d2;s5d6;s3d4;s7d11;s8d9;s10;s11d17;;;;s20;s21;s19s20s21;s22s23;s12;s26;d19;d26;;;s13s15;s14s19;s16s25d30d31;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;/rC:.8659,-4.5105,0;2.6009,-4.5105,0;.8659,-3.5053,0;2.6009,-3.5053,0;1.7349,5.0255,0;-.0001,5.0255,0;-.8654,7.2742,0;1.7349,4.0203,0;-.0001,4.0203,0;-1.7336,7.7705,0;-.0001,8.7782,0;1.7334,-5.008,0;.8674,5.523,0;1.7334,-2.9976,0;.0014,7.773,0;.8674,3.5126,0;-1.7351,8.7757,0;-.8683,9.2846,0;.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;-2.6033,9.2719,0;-.8698,10.2846,0;.4333,-4.7611,0;3.0336,-4.7611,0;.4322,-3.2566,0;3.0347,-3.2566,0;2.1675,5.2761,0;-.4327,5.2761,0;-.8647,6.7742,0;2.1686,3.7716,0;-.4338,3.7716,0;-2.1659,7.5192,0;.4333,9.0276,0;-.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	CHEMBL5199471_t0;CHEMBL5199471_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199471_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199471_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199471_t0.sdf