CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185054_s0 (2526812)

Formula C₂₄H₂₄FN₃O₅S

MW 485.53

InChIKey KEILXRPGGJRYAC-CKFYMFOVNA-N

Entry_Date 2023-09-01

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 1

XLogP3 0

XLogP 5.08

logP 5.1363

PSA 111.83

MR 132.69

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.02745

PM7_Total_Energy_ev -5946.46463

PM7_Electronic_Energy_ev -51242.1865

PM7_Dipole_Debye 3.82256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 466.44

PM7_COSMO_Volue_cubic_ang 539.13

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 3.004386242148871

OPENEYE_Name 4-[(3~{R})-5-(4-fluorophenyl)-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)F

Canonical_SMILES COc1cc(cc(c1OC)OC)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)F

InChI 1/C24H24FN3O5S/c1-31-22-12-16(13-23(32-2)24(22)33-3)21-14-20(15-4-6-17(25)7-5-15)27-28(21)18-8-10-19(11-9-18)34(26,29)30/h4-13,21H,14H2,1-3H3,(H2,26,29,30)/f/h26H2

InChI_3D 1S/C24H24FN3O5S/c1-31-22-12-16(13-23(32-2)24(22)33-3)21-14-20(15-4-6-17(25)7-5-15)27-28(21)18-8-10-19(11-9-18)34(26,29)30/h4-13,21H,14H2,1-3H3,(H2,26,29,30)/t21-/m1/s1

AuxInfo 1/1/N:22,23,24,1,2,5,6,3,4,7,8,9,10,20,11,12,17,13,18,19,21,14,15,16,33,27,25,26,28,29,30,31,32,34/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)(29,30)(31,32)/F:m/E:m/CRV:34.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;d9s10;s3d4;s9;d10;d14s15;s5d6;s7d8;s11;s19;s12s20;;;;d19;s13s21s25;;;;s14s22;s15s23;s16s24;s17;s18s27d28d29;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;-.369,3.0388,0;1.366,3.0414,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-.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;2.768,-2.4376,0;.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;3.3548,-3.2473,0;.4947,5.553,0;2.7859,-.2467,0;.6804,-1.7726,0;-.8013,2.7875,0;1.799,2.7915,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.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 CHEMBL5185054_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185054_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185054_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185054_s0.sdf

Formula	C₂₄H₂₄FN₃O₅S
MW	485.53
InChIKey	KEILXRPGGJRYAC-CKFYMFOVNA-N
Entry_Date	2023-09-01
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	1
XLogP3	0
XLogP	5.08
logP	5.1363
PSA	111.83
MR	132.69
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.02745
PM7_Total_Energy_ev	-5946.46463
PM7_Electronic_Energy_ev	-51242.1865
PM7_Dipole_Debye	3.82256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	466.44
PM7_COSMO_Volue_cubic_ang	539.13
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	3.004386242148871
OPENEYE_Name	4-[(3~{R})-5-(4-fluorophenyl)-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)F
Canonical_SMILES	COc1cc(cc(c1OC)OC)[C@H]1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)F
InChI	1/C24H24FN3O5S/c1-31-22-12-16(13-23(32-2)24(22)33-3)21-14-20(15-4-6-17(25)7-5-15)27-28(21)18-8-10-19(11-9-18)34(26,29)30/h4-13,21H,14H2,1-3H3,(H2,26,29,30)/f/h26H2
InChI_3D	1S/C24H24FN3O5S/c1-31-22-12-16(13-23(32-2)24(22)33-3)21-14-20(15-4-6-17(25)7-5-15)27-28(21)18-8-10-19(11-9-18)34(26,29)30/h4-13,21H,14H2,1-3H3,(H2,26,29,30)/t21-/m1/s1
AuxInfo	1/1/N:22,23,24,1,2,5,6,3,4,7,8,9,10,20,11,12,17,13,18,19,21,14,15,16,33,27,25,26,28,29,30,31,32,34/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)(29,30)(31,32)/F:m/E:m/CRV:34.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;d9s10;s3d4;s9;d10;d14s15;s5d6;s7d8;s11;s19;s12s20;;;;d19;s13s21s25;;;;s14s22;s15s23;s16s24;s17;s18s27d28d29;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;-.369,3.0388,0;1.366,3.0414,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-.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;2.768,-2.4376,0;.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;3.3548,-3.2473,0;.4947,5.553,0;2.7859,-.2467,0;.6804,-1.7726,0;-.8013,2.7875,0;1.799,2.7915,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.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	CHEMBL5185054_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185054_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185054_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185054_s0.sdf