CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185058_s0 (2526816)

Formula C₂₄H₂₅N₃O₅S

MW 467.54

InChIKey YOMLXNSGACNELZ-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

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 0

XLogP3 0

XLogP 4.95

logP 4.9972

PSA 111.83

MR 132.732

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.35621

PM7_Total_Energy_ev -5494.26162

PM7_Electronic_Energy_ev -48702.34456

PM7_Dipole_Debye 4.67752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 458.92

PM7_COSMO_Volue_cubic_ang 531.35

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 2.797512443738417

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

SMILES c1ccc(cc1)C2=NN(C(C2)c3cc(c(c(c3)OC)OC)OC)c4ccc(cc4)S(=O)(=O)N

Canonical_SMILES COc1cc(cc(c1OC)OC)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1ccccc1

InChI 1/C24H25N3O5S/c1-30-22-13-17(14-23(31-2)24(22)32-3)21-15-20(16-7-5-4-6-8-16)26-27(21)18-9-11-19(12-10-18)33(25,28)29/h4-14,21H,15H2,1-3H3,(H2,25,28,29)/f/h25H2

InChI_3D 1S/C24H25N3O5S/c1-30-22-13-17(14-23(31-2)24(22)32-3)21-15-20(16-7-5-4-6-8-16)26-27(21)18-9-11-19(12-10-18)33(25,28)29/h4-14,21H,15H2,1-3H3,(H2,25,28,29)/t21-/m1/s1

AuxInfo 1/1/N:22,23,24,1,2,3,4,5,6,7,8,9,10,11,20,12,13,14,18,19,21,15,16,17,27,25,26,28,29,30,31,32,33/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)(28,29)(30,31)/F:m/E:m/CRV:33.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11;s6d7;s10;d11;d15s16;s8d9;s12;s19;s13s20;;;;d19;s14s21s25;;;;s15s22;s16s23;s17s24;s18s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;-.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;.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;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;.4947,5.553,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.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 CHEMBL5185058_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185058_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185058_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185058_s0.sdf

Formula	C₂₄H₂₅N₃O₅S
MW	467.54
InChIKey	YOMLXNSGACNELZ-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
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	0
XLogP3	0
XLogP	4.95
logP	4.9972
PSA	111.83
MR	132.732
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.35621
PM7_Total_Energy_ev	-5494.26162
PM7_Electronic_Energy_ev	-48702.34456
PM7_Dipole_Debye	4.67752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	458.92
PM7_COSMO_Volue_cubic_ang	531.35
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	2.797512443738417
OPENEYE_Name	4-[(3~{R})-5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILES	c1ccc(cc1)C2=NN(C(C2)c3cc(c(c(c3)OC)OC)OC)c4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	COc1cc(cc(c1OC)OC)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1ccccc1
InChI	1/C24H25N3O5S/c1-30-22-13-17(14-23(31-2)24(22)32-3)21-15-20(16-7-5-4-6-8-16)26-27(21)18-9-11-19(12-10-18)33(25,28)29/h4-14,21H,15H2,1-3H3,(H2,25,28,29)/f/h25H2
InChI_3D	1S/C24H25N3O5S/c1-30-22-13-17(14-23(31-2)24(22)32-3)21-15-20(16-7-5-4-6-8-16)26-27(21)18-9-11-19(12-10-18)33(25,28)29/h4-14,21H,15H2,1-3H3,(H2,25,28,29)/t21-/m1/s1
AuxInfo	1/1/N:22,23,24,1,2,3,4,5,6,7,8,9,10,11,20,12,13,14,18,19,21,15,16,17,27,25,26,28,29,30,31,32,33/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(22,23)(28,29)(30,31)/F:m/E:m/CRV:33.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11;s6d7;s10;d11;d15s16;s8d9;s12;s19;s13s20;;;;d19;s14s21s25;;;;s15s22;s16s23;s17s24;s18s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;s27;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;-.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;.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;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;.4947,5.553,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.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	CHEMBL5185058_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185058_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185058_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185058_s0.sdf