CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194943_s0 (2537601)

Formula C₁₉H₁₆BrN₃O₂S₂

MW 462.38

InChIKey PWVLHSOPDSTNGI-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 5.7954

PSA 112.38

MR 118.833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.02299

PM7_Total_Energy_ev -4272.84938

PM7_Electronic_Energy_ev -33476.6115

PM7_Dipole_Debye 5.80603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.401

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 398.34

PM7_COSMO_Volue_cubic_ang 459.69

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.401

PM7_Energy_Gap_ev 7.246

PM7_Global_Hardness_ev 3.623

PM7_Global_Softness_ev 0.2760143527463428

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -0.90575

PM7_Electrophilicity_ev 3.15060502346122

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

SMILES c1cc(sc1)C2=NN(C(C2)c3ccc(cc3)Br)c4ccc(cc4)S(=O)(=O)N

Canonical_SMILES Brc1ccc(cc1)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1cccs1

InChI 1/C19H16BrN3O2S2/c20-14-5-3-13(4-6-14)18-12-17(19-2-1-11-26-19)22-23(18)15-7-9-16(10-8-15)27(21,24)25/h1-11,18H,12H2,(H2,21,24,25)/f/h21H2

InChI_3D 1S/C19H16BrN3O2S2/c20-14-5-3-13(4-6-14)18-12-17(19-2-1-11-26-19)22-23(18)15-7-9-16(10-8-15)27(21,24)25/h1-11,18H,12H2,(H2,21,24,25)/t18-/m1/s1

AuxInfo 1/1/N:1,10,2,3,8,9,4,5,6,7,11,18,12,15,13,14,17,19,16,27,22,20,21,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(24,25)/F:m/E:m/CRV:27.6/rA:43cCCCCCCCCCCCCCCCCCCCNNNOOSSBrHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d2;s3;s1;d1;s2d3;s4d5;s6d7;s8d9;d10;s16;s17;s12s18;d17;s13s19s20;;;;s11s16;s14s22d23d24;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s22;s22;/rC:2.8995,-1.7644,0;-2.0079,-.7538,0;-2.7126,.8316,0;-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;-2.9264,-1.1621,0;-3.6312,.4233,0;2.5899,-.8119,0;2.0892,-2.3501,0;-1.9056,.241,0;.4993,2.5426,0;.4962,4.553,0;-3.7427,-.5756,0;1.5883,-.8097,0;1.0015,0,0;;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.4931,6.553,0;-.5053,5.5515,0;1.4947,5.5545,0;1.2777,-1.7651,0;.4947,5.553,0;-4.6565,-.9818,0;3.3749,-1.9194,0;-1.6031,-1.0474,0;-2.6593,1.3288,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-2.9775,-1.6595,0;-4.0346,.7186,0;2.8842,-.4077,0;2.0895,-2.8501,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;.0597,6.8023,0;.9258,6.8037,0;

Duplicates CHEMBL5194943_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194943_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194943_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194943_s0.sdf

Formula	C₁₉H₁₆BrN₃O₂S₂
MW	462.38
InChIKey	PWVLHSOPDSTNGI-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	5.7954
PSA	112.38
MR	118.833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.02299
PM7_Total_Energy_ev	-4272.84938
PM7_Electronic_Energy_ev	-33476.6115
PM7_Dipole_Debye	5.80603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.401
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	398.34
PM7_COSMO_Volue_cubic_ang	459.69
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.401
PM7_Energy_Gap_ev	7.246
PM7_Global_Hardness_ev	3.623
PM7_Global_Softness_ev	0.2760143527463428
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-0.90575
PM7_Electrophilicity_ev	3.15060502346122
OPENEYE_Name	4-[(3~{R})-3-(4-bromophenyl)-5-(2-thienyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILES	c1cc(sc1)C2=NN(C(C2)c3ccc(cc3)Br)c4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	Brc1ccc(cc1)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1cccs1
InChI	1/C19H16BrN3O2S2/c20-14-5-3-13(4-6-14)18-12-17(19-2-1-11-26-19)22-23(18)15-7-9-16(10-8-15)27(21,24)25/h1-11,18H,12H2,(H2,21,24,25)/f/h21H2
InChI_3D	1S/C19H16BrN3O2S2/c20-14-5-3-13(4-6-14)18-12-17(19-2-1-11-26-19)22-23(18)15-7-9-16(10-8-15)27(21,24)25/h1-11,18H,12H2,(H2,21,24,25)/t18-/m1/s1
AuxInfo	1/1/N:1,10,2,3,8,9,4,5,6,7,11,18,12,15,13,14,17,19,16,27,22,20,21,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(24,25)/F:m/E:m/CRV:27.6/rA:43cCCCCCCCCCCCCCCCCCCCNNNOOSSBrHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d2;s3;s1;d1;s2d3;s4d5;s6d7;s8d9;d10;s16;s17;s12s18;d17;s13s19s20;;;;s11s16;s14s22d23d24;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s22;s22;/rC:2.8995,-1.7644,0;-2.0079,-.7538,0;-2.7126,.8316,0;-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;-2.9264,-1.1621,0;-3.6312,.4233,0;2.5899,-.8119,0;2.0892,-2.3501,0;-1.9056,.241,0;.4993,2.5426,0;.4962,4.553,0;-3.7427,-.5756,0;1.5883,-.8097,0;1.0015,0,0;;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.4931,6.553,0;-.5053,5.5515,0;1.4947,5.5545,0;1.2777,-1.7651,0;.4947,5.553,0;-4.6565,-.9818,0;3.3749,-1.9194,0;-1.6031,-1.0474,0;-2.6593,1.3288,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-2.9775,-1.6595,0;-4.0346,.7186,0;2.8842,-.4077,0;2.0895,-2.8501,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;.0597,6.8023,0;.9258,6.8037,0;
Duplicates	CHEMBL5194943_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194943_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194943_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194943_s0.sdf