CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199431_s0 (2542391)

Formula C₂₄H₂₄BrN₃O₅S

MW 546.43

InChIKey WBJBJRRBRAYISF-CKFYMFOVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.52

logP 5.7597

PSA 111.83

MR 140.432

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.59262

PM7_Total_Energy_ev -5703.3245

PM7_Electronic_Energy_ev -50914.15941

PM7_Dipole_Debye 7.41235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.328

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 481.75

PM7_COSMO_Volue_cubic_ang 560.65

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.328

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 2.9188720173535794

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

SMILES c1cc(ccc1C2=NN(C(C2)c3cc(c(cc3OC)OC)OC)c4ccc(cc4)S(=O)(=O)N)Br

Canonical_SMILES COc1cc(OC)c(cc1[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)Br)OC

InChI 1/C24H24BrN3O5S/c1-31-22-14-24(33-3)23(32-2)12-19(22)21-13-20(15-4-6-16(25)7-5-15)27-28(21)17-8-10-18(11-9-17)34(26,29)30/h4-12,14,21H,13H2,1-3H3,(H2,26,29,30)/f/h26H2

InChI_3D 1S/C24H24BrN3O5S/c1-31-22-14-24(33-3)23(32-2)12-19(22)21-13-20(15-4-6-16(25)7-5-15)27-28(21)17-8-10-18(11-9-17)34(26,29)30/h4-12,14,21H,13H2,1-3H3,(H2,26,29,30)/t21-/m1/s1

AuxInfo 1/1/N:23,22,24,1,2,7,8,3,4,5,6,9,20,10,11,18,13,17,12,19,21,15,14,16,34,27,25,26,28,29,31,30,32,33/E:(4,5)(6,7)(8,9)(10,11)(29,30)/F:m/E:m/CRV:34.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;s1d2;d9;s3d4;s9;d10s12;s10d14;s5d6;s7d8;s11;s19;s12s20;;;;d19;s13s21s25;;;;s14s22;s15s23;s16s24;s17s27d28d29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;1.366,3.0414,0;-.369,3.0388,0;1.3645,4.0466,0;-.3705,4.044,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-2.0079,-.7538,0;-3.6312,.4233,0;1.5883,-.8097,0;-1.9056,.241,0;.4993,2.5426,0;-2.9264,-1.1621,0;-2.7126,.8316,0;-3.7427,-.5756,0;.4962,4.553,0;2.768,-2.4376,0;1.0015,0,0;;-.3065,.9518,0;-3.9412,-2.5658,0;-3.4139,2.4154,0;-5.4652,-.3935,0;1.3133,.9518,0;.5008,1.5426,0;.4931,6.553,0;1.4947,5.5545,0;-.5053,5.5515,0;-3.0286,-2.1569,0;-2.606,1.8259,0;-4.6565,-.9818,0;.4947,5.553,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;1.799,2.7915,0;-.8013,2.7875,0;1.7978,4.296,0;-.8047,4.292,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-1.6031,-1.0474,0;-4.0346,.7186,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-4.1456,-2.1095,0;-3.7368,-3.0221,0;-4.3975,-2.7702,0;-3.7086,2.0114,0;-3.1191,2.8193,0;-3.8178,2.7101,0;-5.171,.0108,0;-5.7593,-.7979,0;-5.8695,-.0994,0;.9258,6.8037,0;.0597,6.8023,0;

Duplicates CHEMBL5199431_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199431_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199431_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199431_s0.sdf

Formula	C₂₄H₂₄BrN₃O₅S
MW	546.43
InChIKey	WBJBJRRBRAYISF-CKFYMFOVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.52
logP	5.7597
PSA	111.83
MR	140.432
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.59262
PM7_Total_Energy_ev	-5703.3245
PM7_Electronic_Energy_ev	-50914.15941
PM7_Dipole_Debye	7.41235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.328
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	481.75
PM7_COSMO_Volue_cubic_ang	560.65
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.328
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	2.9188720173535794
OPENEYE_Name	4-[(3~{R})-5-(4-bromophenyl)-3-(2,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILES	c1cc(ccc1C2=NN(C(C2)c3cc(c(cc3OC)OC)OC)c4ccc(cc4)S(=O)(=O)N)Br
Canonical_SMILES	COc1cc(OC)c(cc1[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)Br)OC
InChI	1/C24H24BrN3O5S/c1-31-22-14-24(33-3)23(32-2)12-19(22)21-13-20(15-4-6-16(25)7-5-15)27-28(21)17-8-10-18(11-9-17)34(26,29)30/h4-12,14,21H,13H2,1-3H3,(H2,26,29,30)/f/h26H2
InChI_3D	1S/C24H24BrN3O5S/c1-31-22-14-24(33-3)23(32-2)12-19(22)21-13-20(15-4-6-16(25)7-5-15)27-28(21)17-8-10-18(11-9-17)34(26,29)30/h4-12,14,21H,13H2,1-3H3,(H2,26,29,30)/t21-/m1/s1
AuxInfo	1/1/N:23,22,24,1,2,7,8,3,4,5,6,9,20,10,11,18,13,17,12,19,21,15,14,16,34,27,25,26,28,29,31,30,32,33/E:(4,5)(6,7)(8,9)(10,11)(29,30)/F:m/E:m/CRV:34.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;s1d2;d9;s3d4;s9;d10s12;s10d14;s5d6;s7d8;s11;s19;s12s20;;;;d19;s13s21s25;;;;s14s22;s15s23;s16s24;s17s27d28d29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;1.366,3.0414,0;-.369,3.0388,0;1.3645,4.0466,0;-.3705,4.044,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-2.0079,-.7538,0;-3.6312,.4233,0;1.5883,-.8097,0;-1.9056,.241,0;.4993,2.5426,0;-2.9264,-1.1621,0;-2.7126,.8316,0;-3.7427,-.5756,0;.4962,4.553,0;2.768,-2.4376,0;1.0015,0,0;;-.3065,.9518,0;-3.9412,-2.5658,0;-3.4139,2.4154,0;-5.4652,-.3935,0;1.3133,.9518,0;.5008,1.5426,0;.4931,6.553,0;1.4947,5.5545,0;-.5053,5.5515,0;-3.0286,-2.1569,0;-2.606,1.8259,0;-4.6565,-.9818,0;.4947,5.553,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;1.799,2.7915,0;-.8013,2.7875,0;1.7978,4.296,0;-.8047,4.292,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-1.6031,-1.0474,0;-4.0346,.7186,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-4.1456,-2.1095,0;-3.7368,-3.0221,0;-4.3975,-2.7702,0;-3.7086,2.0114,0;-3.1191,2.8193,0;-3.8178,2.7101,0;-5.171,.0108,0;-5.7593,-.7979,0;-5.8695,-.0994,0;.9258,6.8037,0;.0597,6.8023,0;
Duplicates	CHEMBL5199431_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199431_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199431_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199431_s0.sdf