CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193450_s0 (2535946)

Formula C₂₅H₂₄F₃N₃O₅S

MW 535.54

InChIKey ZIIDWITYDSYYDC-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 64

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 5.85

logP 6.016

PSA 111.83

MR 137.734

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.58348

PM7_Total_Energy_ev -7001.35227

PM7_Electronic_Energy_ev -59132.88072

PM7_Dipole_Debye 3.87636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -1.388

PM7_COSMO_Area_square_ang 498.72

PM7_COSMO_Volue_cubic_ang 578.61

PM7_Electron_Affinity_ev 1.388

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -5.0225

PM7_Electronigativity_ev 5.0225

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 3.470285630760765

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

SMILES c1cc(ccc1C2=NN(C(C2)c3cc(c(c(c3)OC)OC)OC)c4ccc(cc4)S(=O)(=O)N)C(F)(F)F

Canonical_SMILES COc1c(OC)cc(cc1OC)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)C(F)(F)F

InChI 1/C25H24F3N3O5S/c1-34-22-12-16(13-23(35-2)24(22)36-3)21-14-20(15-4-6-17(7-5-15)25(26,27)28)30-31(21)18-8-10-19(11-9-18)37(29,32)33/h4-13,21H,14H2,1-3H3,(H2,29,32,33)/f/h29H2

InChI_3D 1S/C25H24F3N3O5S/c1-34-22-12-16(13-23(35-2)24(22)36-3)21-14-20(15-4-6-17(7-5-15)25(26,27)28)30-31(21)18-8-10-19(11-9-18)37(29,32)33/h4-13,21H,14H2,1-3H3,(H2,29,32,33)/t21-/m1/s1

AuxInfo 1/1/N:22,23,24,1,2,3,4,5,6,7,8,9,10,20,11,12,13,14,18,19,21,15,16,17,25,34,35,36,28,26,27,29,30,31,32,33,37/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)(26,27,28)(32,33)(34,35)/F:m/E:m/CRV:37.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d9s10;s3d4;s5d6;s9;d10;d15s16;s7d8;s11;s19;s12s20;;;;s13;d19;s14s21s26;;;;s15s22;s16s23;s17s24;s25;s25;s25;s18s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;s28;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;-2.0273,1.1362,0;-1.3225,-.4492,0;1.5883,-.8097,0;-1.2203,.5456,0;2.768,-2.4376,0;.4993,2.5426,0;-2.9458,.7279,0;-2.2411,-.8575,0;-3.0574,-.271,0;.4962,4.553,0;1.0015,0,0;;-.3065,.9518,0;-3.6447,2.3127,0;-3.2559,-2.2611,0;-4.7798,-.0889,0;3.3548,-3.2473,0;1.3133,.9518,0;.5008,1.5426,0;.4931,6.553,0;-.5053,5.5515,0;1.4947,5.5545,0;-3.7527,1.3186,0;-2.3433,-1.8522,0;-3.9712,-.6772,0;4.1646,-2.6605,0;2.5451,-3.8341,0;3.9416,-4.057,0;.4947,5.553,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-1.974,1.6334,0;-.9178,-.7427,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-3.1476,2.2587,0;-4.1417,2.3668,0;-3.5906,2.8098,0;-3.4603,-1.8048,0;-3.0514,-2.7174,0;-3.7121,-2.4656,0;-4.4857,.3154,0;-5.074,-.4932,0;-5.1842,.2052,0;.0597,6.8023,0;.9258,6.8037,0;

Duplicates CHEMBL5193450_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193450_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193450_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193450_s0.sdf

Formula	C₂₅H₂₄F₃N₃O₅S
MW	535.54
InChIKey	ZIIDWITYDSYYDC-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	64
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	5.85
logP	6.016
PSA	111.83
MR	137.734
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.58348
PM7_Total_Energy_ev	-7001.35227
PM7_Electronic_Energy_ev	-59132.88072
PM7_Dipole_Debye	3.87636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-1.388
PM7_COSMO_Area_square_ang	498.72
PM7_COSMO_Volue_cubic_ang	578.61
PM7_Electron_Affinity_ev	1.388
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-5.0225
PM7_Electronigativity_ev	5.0225
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	3.470285630760765
OPENEYE_Name	4-[(3~{R})-5-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILES	c1cc(ccc1C2=NN(C(C2)c3cc(c(c(c3)OC)OC)OC)c4ccc(cc4)S(=O)(=O)N)C(F)(F)F
Canonical_SMILES	COc1c(OC)cc(cc1OC)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)C(F)(F)F
InChI	1/C25H24F3N3O5S/c1-34-22-12-16(13-23(35-2)24(22)36-3)21-14-20(15-4-6-17(7-5-15)25(26,27)28)30-31(21)18-8-10-19(11-9-18)37(29,32)33/h4-13,21H,14H2,1-3H3,(H2,29,32,33)/f/h29H2
InChI_3D	1S/C25H24F3N3O5S/c1-34-22-12-16(13-23(35-2)24(22)36-3)21-14-20(15-4-6-17(7-5-15)25(26,27)28)30-31(21)18-8-10-19(11-9-18)37(29,32)33/h4-13,21H,14H2,1-3H3,(H2,29,32,33)/t21-/m1/s1
AuxInfo	1/1/N:22,23,24,1,2,3,4,5,6,7,8,9,10,20,11,12,13,14,18,19,21,15,16,17,25,34,35,36,28,26,27,29,30,31,32,33,37/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)(26,27,28)(32,33)(34,35)/F:m/E:m/CRV:37.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d9s10;s3d4;s5d6;s9;d10;d15s16;s7d8;s11;s19;s12s20;;;;s13;d19;s14s21s26;;;;s15s22;s16s23;s17s24;s25;s25;s25;s18s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;s28;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;-2.0273,1.1362,0;-1.3225,-.4492,0;1.5883,-.8097,0;-1.2203,.5456,0;2.768,-2.4376,0;.4993,2.5426,0;-2.9458,.7279,0;-2.2411,-.8575,0;-3.0574,-.271,0;.4962,4.553,0;1.0015,0,0;;-.3065,.9518,0;-3.6447,2.3127,0;-3.2559,-2.2611,0;-4.7798,-.0889,0;3.3548,-3.2473,0;1.3133,.9518,0;.5008,1.5426,0;.4931,6.553,0;-.5053,5.5515,0;1.4947,5.5545,0;-3.7527,1.3186,0;-2.3433,-1.8522,0;-3.9712,-.6772,0;4.1646,-2.6605,0;2.5451,-3.8341,0;3.9416,-4.057,0;.4947,5.553,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-1.974,1.6334,0;-.9178,-.7427,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-3.1476,2.2587,0;-4.1417,2.3668,0;-3.5906,2.8098,0;-3.4603,-1.8048,0;-3.0514,-2.7174,0;-3.7121,-2.4656,0;-4.4857,.3154,0;-5.074,-.4932,0;-5.1842,.2052,0;.0597,6.8023,0;.9258,6.8037,0;
Duplicates	CHEMBL5193450_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193450_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193450_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193450_s0.sdf