CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15444 (12469)

Formula C₂₆H₃₄F₃N₇O₄S

MW 597.66

InChIKey MVRHVFSOIWFBTE-NSJMMFDCNA-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 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.82

logP 5.5567

PSA 132.62

MR 148.928

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.03624

PM7_Total_Energy_ev -7709.95766

PM7_Electronic_Energy_ev -72311.43642

PM7_Dipole_Debye 4.10246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 554.67

PM7_COSMO_Volue_cubic_ang 679.34

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 2.9780321782178216

OPENEYE_Name ~{N}-(1,3-dimethylpyrazol-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)c2cn(nc2C)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)c1cn(nc1C)C)n1ccc(n1)OCC(C(F)(F)F)(C)C

InChI 1/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/f/h33H

InChI_3D 1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1

AuxInfo 1/1/N:18,17,21,22,19,20,23,1,2,3,4,13,14,5,24,15,8,6,7,9,11,10,12,25,16,26,38,39,40,28,27,29,33,31,32,30,34,35,36,37,41/E:(3,4)(5,6)(27,28,29)(38,39)/F:m/E:m/CRV:41.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;d5;s7;s2;d6;s3;s6;;;s13s14;s13;s8;s15;s16;s16;;;;;s21s22s24;s25;d8;d9s10;d11;s4s9s29;s5s23s27;s10s14s16;s12;d12;;;s11s24;s26;s26;s26;s7s33d35d36;s1;s2;s3;s4;s5;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;s33;/rC:;-.8675,.4975,0;-3.3226,2.3323,0;-2.6492,1.591,0;4.378,-1.6014,0;.8675,.4975,0;3.4619,-2.0063,0;3.5663,-3.0007,0;-.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;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;6.0426,-2.2428,0;-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;-1.735,2.0001,0;5.0479,-2.346,0;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;4.4827,-1.1125,0;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;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;6.0942,-2.7401,0;5.991,-1.7455,0;6.5399,-2.1912,0;-3.0571,5.2145,0;-2.2453,4.6306,0;1.298,-1.2531,0;

Duplicates DB15444

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15444.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15444.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15444.sdf

Formula	C₂₆H₃₄F₃N₇O₄S
MW	597.66
InChIKey	MVRHVFSOIWFBTE-NSJMMFDCNA-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	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.82
logP	5.5567
PSA	132.62
MR	148.928
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.03624
PM7_Total_Energy_ev	-7709.95766
PM7_Electronic_Energy_ev	-72311.43642
PM7_Dipole_Debye	4.10246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	554.67
PM7_COSMO_Volue_cubic_ang	679.34
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	2.9780321782178216
OPENEYE_Name	~{N}-(1,3-dimethylpyrazol-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)c2cn(nc2C)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)c1cn(nc1C)C)n1ccc(n1)OCC(C(F)(F)F)(C)C
InChI	1/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/f/h33H
InChI_3D	1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1
AuxInfo	1/1/N:18,17,21,22,19,20,23,1,2,3,4,13,14,5,24,15,8,6,7,9,11,10,12,25,16,26,38,39,40,28,27,29,33,31,32,30,34,35,36,37,41/E:(3,4)(5,6)(27,28,29)(38,39)/F:m/E:m/CRV:41.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;d5;s7;s2;d6;s3;s6;;;s13s14;s13;s8;s15;s16;s16;;;;;s21s22s24;s25;d8;d9s10;d11;s4s9s29;s5s23s27;s10s14s16;s12;d12;;;s11s24;s26;s26;s26;s7s33d35d36;s1;s2;s3;s4;s5;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;s33;/rC:;-.8675,.4975,0;-3.3226,2.3323,0;-2.6492,1.591,0;4.378,-1.6014,0;.8675,.4975,0;3.4619,-2.0063,0;3.5663,-3.0007,0;-.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;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;6.0426,-2.2428,0;-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;-1.735,2.0001,0;5.0479,-2.346,0;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;4.4827,-1.1125,0;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;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;6.0942,-2.7401,0;5.991,-1.7455,0;6.5399,-2.1912,0;-3.0571,5.2145,0;-2.2453,4.6306,0;1.298,-1.2531,0;
Duplicates	DB15444
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15444.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15444.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15444.sdf