CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188156_s0 (2530105)

Formula C₂₃H₂₂BrN₃O₄S

MW 516.41

InChIKey CUPIRLCXNXPTKX-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

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 2

XLogP3 0

XLogP 5.44

logP 5.7511

PSA 102.6

MR 133.94

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.13104

PM7_Total_Energy_ev -5258.72681

PM7_Electronic_Energy_ev -44929.52539

PM7_Dipole_Debye 8.72271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 463.34

PM7_COSMO_Volue_cubic_ang 531.01

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 2.8869549058137958

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

SMILES c1cc(ccc1C2=NN(C(C2)c3ccc(cc3OC)OC)c4ccc(cc4)S(=O)(=O)N)Br

Canonical_SMILES COc1ccc(c(c1)OC)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)Br

InChI 1/C23H22BrN3O4S/c1-30-18-9-12-20(23(13-18)31-2)22-14-21(15-3-5-16(24)6-4-15)26-27(22)17-7-10-19(11-8-17)32(25,28)29/h3-13,22H,14H2,1-2H3,(H2,25,28,29)/f/h25H2

InChI_3D 1S/C23H22BrN3O4S/c1-30-18-9-12-20(23(13-18)31-2)22-14-21(15-3-5-16(24)6-4-15)26-27(22)17-7-10-19(11-8-17)32(25,28)29/h3-13,22H,14H2,1-2H3,(H2,25,28,29)/t22-/m1/s1

AuxInfo 1/1/N:22,23,1,2,9,10,4,5,6,7,8,3,11,20,12,18,14,15,17,13,19,21,16,32,26,24,25,27,28,29,30,31/E:(3,4)(5,6)(7,8)(10,11)(28,29)/F:m/E:m/CRV:32.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;d4;s5;d1;s2;;s1d2;s3;s4d5;s6d11;s11d13;s7d8;s9d10;s12;s19;s13s20;;;d19;s14s21s24;;;;s15s22;s16s23;s17s26d27d28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s22;s22;s22;s23;s23;s23;s26;s26;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-2.0084,-.759,0;-.369,3.0388,0;1.366,3.0414,0;-2.9222,-1.1652,0;-.3705,4.044,0;1.3645,4.0466,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-3.6315,.4183,0;1.5883,-.8097,0;-1.9056,.241,0;.4993,2.5426,0;-3.7343,-.5817,0;-2.7167,.8347,0;.4962,4.553,0;2.768,-2.4376,0;1.0015,0,0;;-.3065,.9518,0;-5.4575,-.4072,0;-3.4249,2.4153,0;1.3133,.9518,0;.5008,1.5426,0;.4931,6.553,0;-.5053,5.5515,0;1.4947,5.5545,0;-4.6463,-.9919,0;-2.6145,1.8294,0;.4947,5.553,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;-1.6036,-1.0525,0;-.8013,2.7875,0;1.799,2.7915,0;-2.9732,-1.6626,0;-.8047,4.292,0;1.7978,4.296,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-4.0376,.71,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-5.1652,-.0015,0;-5.7499,-.8128,0;-5.8631,-.1148,0;-3.7179,2.0101,0;-3.132,2.8205,0;-3.8301,2.7083,0;.0597,6.8023,0;.9258,6.8037,0;

Duplicates CHEMBL5188156_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188156_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188156_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188156_s0.sdf

Formula	C₂₃H₂₂BrN₃O₄S
MW	516.41
InChIKey	CUPIRLCXNXPTKX-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
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	2
XLogP3	0
XLogP	5.44
logP	5.7511
PSA	102.6
MR	133.94
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.13104
PM7_Total_Energy_ev	-5258.72681
PM7_Electronic_Energy_ev	-44929.52539
PM7_Dipole_Debye	8.72271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	463.34
PM7_COSMO_Volue_cubic_ang	531.01
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	2.8869549058137958
OPENEYE_Name	4-[(3~{R})-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILES	c1cc(ccc1C2=NN(C(C2)c3ccc(cc3OC)OC)c4ccc(cc4)S(=O)(=O)N)Br
Canonical_SMILES	COc1ccc(c(c1)OC)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)Br
InChI	1/C23H22BrN3O4S/c1-30-18-9-12-20(23(13-18)31-2)22-14-21(15-3-5-16(24)6-4-15)26-27(22)17-7-10-19(11-8-17)32(25,28)29/h3-13,22H,14H2,1-2H3,(H2,25,28,29)/f/h25H2
InChI_3D	1S/C23H22BrN3O4S/c1-30-18-9-12-20(23(13-18)31-2)22-14-21(15-3-5-16(24)6-4-15)26-27(22)17-7-10-19(11-8-17)32(25,28)29/h3-13,22H,14H2,1-2H3,(H2,25,28,29)/t22-/m1/s1
AuxInfo	1/1/N:22,23,1,2,9,10,4,5,6,7,8,3,11,20,12,18,14,15,17,13,19,21,16,32,26,24,25,27,28,29,30,31/E:(3,4)(5,6)(7,8)(10,11)(28,29)/F:m/E:m/CRV:32.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;d4;s5;d1;s2;;s1d2;s3;s4d5;s6d11;s11d13;s7d8;s9d10;s12;s19;s13s20;;;d19;s14s21s24;;;;s15s22;s16s23;s17s26d27d28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s22;s22;s22;s23;s23;s23;s26;s26;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-2.0084,-.759,0;-.369,3.0388,0;1.366,3.0414,0;-2.9222,-1.1652,0;-.3705,4.044,0;1.3645,4.0466,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-3.6315,.4183,0;1.5883,-.8097,0;-1.9056,.241,0;.4993,2.5426,0;-3.7343,-.5817,0;-2.7167,.8347,0;.4962,4.553,0;2.768,-2.4376,0;1.0015,0,0;;-.3065,.9518,0;-5.4575,-.4072,0;-3.4249,2.4153,0;1.3133,.9518,0;.5008,1.5426,0;.4931,6.553,0;-.5053,5.5515,0;1.4947,5.5545,0;-4.6463,-.9919,0;-2.6145,1.8294,0;.4947,5.553,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;-1.6036,-1.0525,0;-.8013,2.7875,0;1.799,2.7915,0;-2.9732,-1.6626,0;-.8047,4.292,0;1.7978,4.296,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-4.0376,.71,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-5.1652,-.0015,0;-5.7499,-.8128,0;-5.8631,-.1148,0;-3.7179,2.0101,0;-3.132,2.8205,0;-3.8301,2.7083,0;.0597,6.8023,0;.9258,6.8037,0;
Duplicates	CHEMBL5188156_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188156_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188156_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188156_s0.sdf