CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194122_s0 (2536697)

Formula C₂₁H₂₁N₃O₄S₂

MW 443.53

InChIKey ZHXLXUJULQEMHY-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 5.0501

PSA 130.84

MR 124.117

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.04321

PM7_Total_Energy_ev -4953.517

PM7_Electronic_Energy_ev -41416.86144

PM7_Dipole_Debye 6.40905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.277

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 425.73

PM7_COSMO_Volue_cubic_ang 494.38

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 8.277

PM7_Energy_Gap_ev 7.203

PM7_Global_Hardness_ev 3.6015

PM7_Global_Softness_ev 0.27766208524226016

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -0.900375

PM7_Electrophilicity_ev 3.0348882757184508

OPENEYE_Name 4-[(3~{R})-3-(3,4-dimethoxyphenyl)-5-(2-thienyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

SMILES c1cc(sc1)C2=NN(C(C2)c3ccc(c(c3)OC)OC)c4ccc(cc4)S(=O)(=O)N

Canonical_SMILES COc1ccc(cc1OC)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1cccs1

InChI 1/C21H21N3O4S2/c1-27-19-10-5-14(12-20(19)28-2)18-13-17(21-4-3-11-29-21)23-24(18)15-6-8-16(9-7-15)30(22,25)26/h3-12,18H,13H2,1-2H3,(H2,22,25,26)/f/h22H2

InChI_3D 1S/C21H21N3O4S2/c1-27-19-10-5-14(12-20(19)28-2)18-13-17(21-4-3-11-29-21)23-24(18)15-6-8-16(9-7-15)30(22,25)26/h3-12,18H,13H2,1-2H3,(H2,22,25,26)/t18-/m1/s1

AuxInfo 1/1/N:20,21,1,8,2,3,4,6,7,5,10,9,18,11,12,15,17,19,13,14,16,24,22,23,25,26,27,28,29,30/E:(6,7)(8,9)(25,26)/F:m/E:m/CRV:30.6/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s2d9;s3d4;s5;s9d13;s6d7;d8;s16;s17;s11s18;;;d17;s12s19s22;;;;s13s20;s14s21;s10s16;s15s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s20;s20;s20;s21;s21;s21;s24;s24;/rC:2.8995,-1.7644,0;-2.0298,1.1327,0;-.369,3.0388,0;1.366,3.0414,0;-2.9454,.7305,0;-.3705,4.044,0;1.3645,4.0466,0;2.5899,-.8119,0;-1.3274,-.4539,0;2.0892,-2.3501,0;-1.2203,.5456,0;.4993,2.5426,0;-3.0525,-.269,0;-2.2441,-.8662,0;.4962,4.553,0;1.5883,-.8097,0;1.0015,0,0;;-.3065,.9518,0;-4.7742,-.0793,0;-3.265,-2.2654,0;1.3133,.9518,0;.5008,1.5426,0;.4931,6.553,0;-.5053,5.5515,0;1.4947,5.5545,0;-3.9681,-.6711,0;-2.3506,-1.8605,0;1.2777,-1.7651,0;.4947,5.553,0;3.3749,-1.9194,0;-1.9765,1.6299,0;-.8013,2.7875,0;1.799,2.7915,0;-3.3489,1.0258,0;-.8047,4.292,0;1.7978,4.296,0;2.8842,-.4077,0;-.9226,-.7474,0;2.0895,-2.8501,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-4.4783,.3237,0;-5.0701,-.4823,0;-5.1772,.2166,0;-3.4675,-1.8082,0;-3.0626,-2.7226,0;-3.7222,-2.4678,0;.0597,6.8023,0;.9258,6.8037,0;

Duplicates CHEMBL5194122_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194122_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194122_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194122_s0.sdf

Formula	C₂₁H₂₁N₃O₄S₂
MW	443.53
InChIKey	ZHXLXUJULQEMHY-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	5.0501
PSA	130.84
MR	124.117
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.04321
PM7_Total_Energy_ev	-4953.517
PM7_Electronic_Energy_ev	-41416.86144
PM7_Dipole_Debye	6.40905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.277
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	425.73
PM7_COSMO_Volue_cubic_ang	494.38
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	8.277
PM7_Energy_Gap_ev	7.203
PM7_Global_Hardness_ev	3.6015
PM7_Global_Softness_ev	0.27766208524226016
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-0.900375
PM7_Electrophilicity_ev	3.0348882757184508
OPENEYE_Name	4-[(3~{R})-3-(3,4-dimethoxyphenyl)-5-(2-thienyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILES	c1cc(sc1)C2=NN(C(C2)c3ccc(c(c3)OC)OC)c4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	COc1ccc(cc1OC)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1cccs1
InChI	1/C21H21N3O4S2/c1-27-19-10-5-14(12-20(19)28-2)18-13-17(21-4-3-11-29-21)23-24(18)15-6-8-16(9-7-15)30(22,25)26/h3-12,18H,13H2,1-2H3,(H2,22,25,26)/f/h22H2
InChI_3D	1S/C21H21N3O4S2/c1-27-19-10-5-14(12-20(19)28-2)18-13-17(21-4-3-11-29-21)23-24(18)15-6-8-16(9-7-15)30(22,25)26/h3-12,18H,13H2,1-2H3,(H2,22,25,26)/t18-/m1/s1
AuxInfo	1/1/N:20,21,1,8,2,3,4,6,7,5,10,9,18,11,12,15,17,19,13,14,16,24,22,23,25,26,27,28,29,30/E:(6,7)(8,9)(25,26)/F:m/E:m/CRV:30.6/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s2d9;s3d4;s5;s9d13;s6d7;d8;s16;s17;s11s18;;;d17;s12s19s22;;;;s13s20;s14s21;s10s16;s15s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s20;s20;s20;s21;s21;s21;s24;s24;/rC:2.8995,-1.7644,0;-2.0298,1.1327,0;-.369,3.0388,0;1.366,3.0414,0;-2.9454,.7305,0;-.3705,4.044,0;1.3645,4.0466,0;2.5899,-.8119,0;-1.3274,-.4539,0;2.0892,-2.3501,0;-1.2203,.5456,0;.4993,2.5426,0;-3.0525,-.269,0;-2.2441,-.8662,0;.4962,4.553,0;1.5883,-.8097,0;1.0015,0,0;;-.3065,.9518,0;-4.7742,-.0793,0;-3.265,-2.2654,0;1.3133,.9518,0;.5008,1.5426,0;.4931,6.553,0;-.5053,5.5515,0;1.4947,5.5545,0;-3.9681,-.6711,0;-2.3506,-1.8605,0;1.2777,-1.7651,0;.4947,5.553,0;3.3749,-1.9194,0;-1.9765,1.6299,0;-.8013,2.7875,0;1.799,2.7915,0;-3.3489,1.0258,0;-.8047,4.292,0;1.7978,4.296,0;2.8842,-.4077,0;-.9226,-.7474,0;2.0895,-2.8501,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-4.4783,.3237,0;-5.0701,-.4823,0;-5.1772,.2166,0;-3.4675,-1.8082,0;-3.0626,-2.7226,0;-3.7222,-2.4678,0;.0597,6.8023,0;.9258,6.8037,0;
Duplicates	CHEMBL5194122_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194122_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194122_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194122_s0.sdf