CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196383_t0 (2539169)

Formula C₂₃H₂₁N₃O₇S

MW 483.49

InChIKey IUDJXIHKAJFZPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

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 0

XLogP3 0

XLogP 1.89

logP 5.2636

PSA 134.19

MR 130.632

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.44463

PM7_Total_Energy_ev -5906.67446

PM7_Electronic_Energy_ev -49340.4712

PM7_Dipole_Debye 3.83226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev -1.521

PM7_COSMO_Area_square_ang 458.06

PM7_COSMO_Volue_cubic_ang 534.01

PM7_Electron_Affinity_ev 1.521

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -5.6155

PM7_Electronigativity_ev 5.6155

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 3.8507559225790695

OPENEYE_Name (4-nitrophenyl) 4-(4-phenoxyphenyl)sulfonylpiperazine-1-carboxylate

SMILES c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)N3CCN(CC3)C(=O)Oc4ccc(cc4)[N+](=O)[O-]

Canonical_SMILES O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)Oc1ccccc1)Oc1ccc(cc1)[N](=O)O

InChI 1/C23H21N3O7S/c27-23(33-21-8-6-18(7-9-21)26(28)29)24-14-16-25(17-15-24)34(30,31)22-12-10-20(11-13-22)32-19-4-2-1-3-5-19/h1-13H,14-17H2

InChI_3D 1S/C23H22N3O7S/c27-23(33-21-8-6-18(7-9-21)26(28)29)24-14-16-25(17-15-24)34(30,31)22-12-10-20(11-13-22)32-19-4-2-1-3-5-19/h1-13H,14-17H2,(H,28,29)

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,9,10,11,12,13,20,21,22,23,14,15,16,17,18,19,24,25,26,28,27,29,30,31,32,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(28,29)(30,31)/CRV:26.5,34.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;d6s7;s10d11;s8d9;s12d13;;;;s20;s21;s19s20s21;s22s23;s14;s26;d19;d26;;;s15s16;s17s19;s18s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;/rC:4.124,8.4032,0;4.1269,7.4032,0;3.2594,8.9057,0;.8659,-4.5105,0;2.6009,-4.5105,0;3.2564,6.9006,0;2.3889,8.4031,0;.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;1.7334,-5.008,0;2.3829,7.398,0;.8674,5.523,0;1.7334,-2.9976,0;.8674,3.5126,0;.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;.8674,6.523,0;1.7334,-1.9976,0;.8674,2.5126,0;4.557,8.6532,0;4.5603,7.1538,0;3.2601,9.4057,0;.4333,-4.7611,0;3.0336,-4.7611,0;3.2579,6.4006,0;1.9566,8.6544,0;.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;-.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 CHEMBL5196383_t0;CHEMBL5196383_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196383_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196383_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196383_t0.sdf

Formula	C₂₃H₂₁N₃O₇S
MW	483.49
InChIKey	IUDJXIHKAJFZPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
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	0
XLogP3	0
XLogP	1.89
logP	5.2636
PSA	134.19
MR	130.632
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.44463
PM7_Total_Energy_ev	-5906.67446
PM7_Electronic_Energy_ev	-49340.4712
PM7_Dipole_Debye	3.83226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	-1.521
PM7_COSMO_Area_square_ang	458.06
PM7_COSMO_Volue_cubic_ang	534.01
PM7_Electron_Affinity_ev	1.521
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-5.6155
PM7_Electronigativity_ev	5.6155
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	3.8507559225790695
OPENEYE_Name	(4-nitrophenyl) 4-(4-phenoxyphenyl)sulfonylpiperazine-1-carboxylate
SMILES	c1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)N3CCN(CC3)C(=O)Oc4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	O=C(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)Oc1ccccc1)Oc1ccc(cc1)[N](=O)O
InChI	1/C23H21N3O7S/c27-23(33-21-8-6-18(7-9-21)26(28)29)24-14-16-25(17-15-24)34(30,31)22-12-10-20(11-13-22)32-19-4-2-1-3-5-19/h1-13H,14-17H2
InChI_3D	1S/C23H22N3O7S/c27-23(33-21-8-6-18(7-9-21)26(28)29)24-14-16-25(17-15-24)34(30,31)22-12-10-20(11-13-22)32-19-4-2-1-3-5-19/h1-13H,14-17H2,(H,28,29)
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,9,10,11,12,13,20,21,22,23,14,15,16,17,18,19,24,25,26,28,27,29,30,31,32,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(28,29)(30,31)/CRV:26.5,34.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;d6s7;s10d11;s8d9;s12d13;;;;s20;s21;s19s20s21;s22s23;s14;s26;d19;d26;;;s15s16;s17s19;s18s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;/rC:4.124,8.4032,0;4.1269,7.4032,0;3.2594,8.9057,0;.8659,-4.5105,0;2.6009,-4.5105,0;3.2564,6.9006,0;2.3889,8.4031,0;.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;1.7334,-5.008,0;2.3829,7.398,0;.8674,5.523,0;1.7334,-2.9976,0;.8674,3.5126,0;.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;.8674,6.523,0;1.7334,-1.9976,0;.8674,2.5126,0;4.557,8.6532,0;4.5603,7.1538,0;3.2601,9.4057,0;.4333,-4.7611,0;3.0336,-4.7611,0;3.2579,6.4006,0;1.9566,8.6544,0;.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;-.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	CHEMBL5196383_t0;CHEMBL5196383_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196383_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196383_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196383_t0.sdf