CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198794 (2541728)

Formula C₂₆H₃₄F₃N₇O₄S

MW 597.66

InChIKey MROVHQJKJZHYOE-SHHOZWNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.24

logP 5.8547

PSA 143.48

MR 148.993

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.47567

PM7_Total_Energy_ev -7710.42464

PM7_Electronic_Energy_ev -72768.3505

PM7_Dipole_Debye 4.41148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 544.42

PM7_COSMO_Volue_cubic_ang 679.94

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -4.8495

PM7_Electronigativity_ev 4.8495

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 3.0216690543492226

OPENEYE_Name ~{N}-[(3,5-dimethyl-1~{H}-pyrazol-4-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethyl-propoxy)pyrazol-1-yl]-2-[(4~{S})-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

SMILES c1cc(nc(c1C(=O)NS(=O)(=O)c2c(n[nH]c2C)C)N3CC(CC3(C)C)C)n4ccc(n4)OCC(C)(C)C(F)(F)F

Canonical_SMILES C[C@@H]1CN(C(C1)(C)C)c1nc(ccc1C(=O)NS(=O)(=O)c1c(C)n[nH]c1C)n1ccc(n1)OCC(C(F)(F)F)(C)C

InChI 1/C26H34F3N7O4S/c1-15-12-25(6,7)35(13-15)22-18(23(37)34-41(38,39)21-16(2)31-32-17(21)3)8-9-19(30-22)36-11-10-20(33-36)40-14-24(4,5)26(27,28)29/h8-11,15H,12-14H2,1-7H3,(H,31,32)(H,34,37)/f/h31,34H

InChI_3D 1S/C26H34F3N7O4S/c1-15-12-25(6,7)35(13-15)22-18(23(37)34-41(38,39)21-16(2)31-32-17(21)3)8-9-19(30-22)36-11-10-20(33-36)40-14-24(4,5)26(27,28)29/h8-11,15H,12-14H2,1-7H3,(H,31,32)(H,34,37)/t15-/m0/s1

AuxInfo 1/1/N:19,17,18,22,23,20,21,1,2,3,4,13,14,24,15,7,8,5,9,11,6,10,12,25,16,26,38,39,40,28,27,30,29,33,32,31,34,35,36,37,41/E:(2,3)(4,5)(6,7)(16,17)(27,28,29)(31,32)(38,39)/F:19,18,17,22,23,20,21,1,2,3,4,13,14,24,15,8,7,5,9,11,6,10,12,25,16,26,38,39,40,28,30,27,29,33,32,31,34,35,36,37,41/E:(4,5)(6,7)(27,28,29)(38,39)/CRV:41.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s6;d6;s2;d5;s3;s5;;;s13s14;s13;s7;s8;s15;s16;s16;;;;s22s23s24;s25;d7;d9s10;d11;s8s27;s4s9s29;s10s14s16;s12;d12;;;s11s24;s26;s26;s26;s6s33d35d36;s1;s2;s3;s4;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;s33;/rC:;-.8675,.4975,0;-3.3226,2.3323,0;-2.6492,1.591,0;.8675,.4975,0;3.4619,-2.0063,0;3.5663,-3.0007,0;4.378,-1.6014,0;-.8675,1.5027,0;.8675,1.5027,0;-2.8241,3.1992,0;1.7328,-.0038,0;3.4729,3.5767,0;3.3029,1.9637,0;3.9724,2.7086,0;2.495,3.3676,0;2.8211,-3.6675,0;4.5874,-.6236,0;5.1436,1.4084,0;2.3135,5.1082,0;1.495,3.3705,0;-2.8791,6.3183,0;-1.4834,6.5462,0;-2.6512,4.9226,0;-2.0673,5.7344,0;-1.2555,5.1504,0;4.5435,-3.2148,0;0,2.0104,0;-1.844,2.9988,0;5.0479,-2.346,0;-1.735,2.0001,0;2.3856,2.3732,0;1.7313,-1.0038,0;2.5995,.495,0;3.0979,-.6397,0;2.0954,-2.3703,0;-3.2352,4.1108,0;-.6716,5.9623,0;-1.8394,4.3386,0;-.4437,4.5665,0;2.5966,-1.505,0;0,-.5,0;-1.3001,.2469,0;-3.8197,2.2786,0;-2.7516,1.1016,0;3.9297,3.7798,0;3.3182,4.0522,0;3.0528,1.5308,0;3.7075,1.6699,0;4.3771,3.0023,0;2.4877,-3.2949,0;3.1545,-4.0401,0;2.4484,-4.0009,0;5.0763,-.7283,0;4.0985,-.5189,0;4.6921,-.1347,0;4.7721,1.0737,0;5.5151,1.743,0;5.4782,1.0369,0;2.8108,5.16,0;1.8162,5.0563,0;2.2617,5.6055,0;1.4965,3.8705,0;1.4936,2.8705,0;.995,3.3719,0;-3.1711,5.9124,0;-2.5872,6.7242,0;-3.285,6.6103,0;-1.8893,6.8381,0;-1.0775,6.2542,0;-1.1914,6.9521,0;-3.0571,5.2145,0;-2.2453,4.6306,0;5.5452,-2.2944,0;1.298,-1.2531,0;

Duplicates CHEMBL5198794

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198794.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198794.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198794.sdf

Formula	C₂₆H₃₄F₃N₇O₄S
MW	597.66
InChIKey	MROVHQJKJZHYOE-SHHOZWNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.24
logP	5.8547
PSA	143.48
MR	148.993
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.47567
PM7_Total_Energy_ev	-7710.42464
PM7_Electronic_Energy_ev	-72768.3505
PM7_Dipole_Debye	4.41148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	544.42
PM7_COSMO_Volue_cubic_ang	679.94
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-4.8495
PM7_Electronigativity_ev	4.8495
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	3.0216690543492226
OPENEYE_Name	~{N}-[(3,5-dimethyl-1~{H}-pyrazol-4-yl)sulfonyl]-6-[3-(3,3,3-trifluoro-2,2-dimethyl-propoxy)pyrazol-1-yl]-2-[(4~{S})-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILES	c1cc(nc(c1C(=O)NS(=O)(=O)c2c(n[nH]c2C)C)N3CC(CC3(C)C)C)n4ccc(n4)OCC(C)(C)C(F)(F)F
Canonical_SMILES	C[C@@H]1CN(C(C1)(C)C)c1nc(ccc1C(=O)NS(=O)(=O)c1c(C)n[nH]c1C)n1ccc(n1)OCC(C(F)(F)F)(C)C
InChI	1/C26H34F3N7O4S/c1-15-12-25(6,7)35(13-15)22-18(23(37)34-41(38,39)21-16(2)31-32-17(21)3)8-9-19(30-22)36-11-10-20(33-36)40-14-24(4,5)26(27,28)29/h8-11,15H,12-14H2,1-7H3,(H,31,32)(H,34,37)/f/h31,34H
InChI_3D	1S/C26H34F3N7O4S/c1-15-12-25(6,7)35(13-15)22-18(23(37)34-41(38,39)21-16(2)31-32-17(21)3)8-9-19(30-22)36-11-10-20(33-36)40-14-24(4,5)26(27,28)29/h8-11,15H,12-14H2,1-7H3,(H,31,32)(H,34,37)/t15-/m0/s1
AuxInfo	1/1/N:19,17,18,22,23,20,21,1,2,3,4,13,14,24,15,7,8,5,9,11,6,10,12,25,16,26,38,39,40,28,27,30,29,33,32,31,34,35,36,37,41/E:(2,3)(4,5)(6,7)(16,17)(27,28,29)(31,32)(38,39)/F:19,18,17,22,23,20,21,1,2,3,4,13,14,24,15,8,7,5,9,11,6,10,12,25,16,26,38,39,40,28,30,27,29,33,32,31,34,35,36,37,41/E:(4,5)(6,7)(27,28,29)(38,39)/CRV:41.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s6;d6;s2;d5;s3;s5;;;s13s14;s13;s7;s8;s15;s16;s16;;;;s22s23s24;s25;d7;d9s10;d11;s8s27;s4s9s29;s10s14s16;s12;d12;;;s11s24;s26;s26;s26;s6s33d35d36;s1;s2;s3;s4;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;s33;/rC:;-.8675,.4975,0;-3.3226,2.3323,0;-2.6492,1.591,0;.8675,.4975,0;3.4619,-2.0063,0;3.5663,-3.0007,0;4.378,-1.6014,0;-.8675,1.5027,0;.8675,1.5027,0;-2.8241,3.1992,0;1.7328,-.0038,0;3.4729,3.5767,0;3.3029,1.9637,0;3.9724,2.7086,0;2.495,3.3676,0;2.8211,-3.6675,0;4.5874,-.6236,0;5.1436,1.4084,0;2.3135,5.1082,0;1.495,3.3705,0;-2.8791,6.3183,0;-1.4834,6.5462,0;-2.6512,4.9226,0;-2.0673,5.7344,0;-1.2555,5.1504,0;4.5435,-3.2148,0;0,2.0104,0;-1.844,2.9988,0;5.0479,-2.346,0;-1.735,2.0001,0;2.3856,2.3732,0;1.7313,-1.0038,0;2.5995,.495,0;3.0979,-.6397,0;2.0954,-2.3703,0;-3.2352,4.1108,0;-.6716,5.9623,0;-1.8394,4.3386,0;-.4437,4.5665,0;2.5966,-1.505,0;0,-.5,0;-1.3001,.2469,0;-3.8197,2.2786,0;-2.7516,1.1016,0;3.9297,3.7798,0;3.3182,4.0522,0;3.0528,1.5308,0;3.7075,1.6699,0;4.3771,3.0023,0;2.4877,-3.2949,0;3.1545,-4.0401,0;2.4484,-4.0009,0;5.0763,-.7283,0;4.0985,-.5189,0;4.6921,-.1347,0;4.7721,1.0737,0;5.5151,1.743,0;5.4782,1.0369,0;2.8108,5.16,0;1.8162,5.0563,0;2.2617,5.6055,0;1.4965,3.8705,0;1.4936,2.8705,0;.995,3.3719,0;-3.1711,5.9124,0;-2.5872,6.7242,0;-3.285,6.6103,0;-1.8893,6.8381,0;-1.0775,6.2542,0;-1.1914,6.9521,0;-3.0571,5.2145,0;-2.2453,4.6306,0;5.5452,-2.2944,0;1.298,-1.2531,0;
Duplicates	CHEMBL5198794
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198794.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198794.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198794.sdf