CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15177 (12285)

Formula C₂₈H₃₂F₃N₅O₄S

MW 591.65

InChIKey IGEOJNMYRZUKIK-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.34

logP 6.6589

PSA 114.8

MR 149.608

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.42851

PM7_Total_Energy_ev -7555.59173

PM7_Electronic_Energy_ev -70407.82412

PM7_Dipole_Debye 1.82033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 548.63

PM7_COSMO_Volue_cubic_ang 674.62

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 2.913712946313897

OPENEYE_Name ~{N}-(benzenesulfonyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4~{S})-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

SMILES c1ccc(cc1)S(=O)(=O)NC(=O)c2ccc(nc2N3CC(CC3(C)C)C)n4ccc(n4)OCCC5(CC5)C(F)(F)F

Canonical_SMILES C[C@@H]1CN(C(C1)(C)C)c1nc(ccc1C(=O)NS(=O)(=O)c1ccccc1)n1ccc(n1)OCCC1(CC1)C(F)(F)F

InChI 1/C28H32F3N5O4S/c1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31/h4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37)/f/h34H

InChI_3D 1S/C28H32F3N5O4S/c1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31/h4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37)/t19-/m0/s1

AuxInfo 1/1/N:23,24,25,1,2,3,5,6,4,7,8,16,17,26,9,27,18,19,20,11,10,12,14,13,15,22,21,28,38,39,40,29,30,33,32,31,34,35,36,37,41/E:(2,3)(5,6)(7,8)(12,13)(29,30,31)(38,39)/F:m/E:m/CRV:41.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4;d5s6;s7;d10;s8;s10;;s16;;;s18s19;s16s17;s18;s20;s22;s22;s21;s26;s21;d12s13;d14;s9s12s30;s13s19s22;s15;d15;;;s14s27;s28;s28;s28;s11s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s33;/rC:5.2015,-3.014,0;5.2059,-2.014,0;4.3362,-3.5153,0;;4.3361,-1.5101,0;3.4664,-3.0114,0;-.8675,.4975,0;-3.3226,2.3323,0;-2.6492,1.591,0;.8675,.4975,0;3.4619,-2.0063,0;-.8675,1.5027,0;.8675,1.5027,0;-2.8241,3.1992,0;1.7328,-.0038,0;-7.0418,5.484,0;-7.8684,4.9212,0;3.4729,3.5767,0;3.3029,1.9637,0;3.9724,2.7086,0;-6.9664,4.485,0;2.495,3.3676,0;5.1436,1.4084,0;2.3135,5.1082,0;1.495,3.3705,0;-5.2252,4.3103,0;-4.2302,4.2105,0;-7.442,2.8008,0;0,2.0104,0;-1.844,2.9988,0;-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;-6.4796,2.5291,0;-8.4044,3.0726,0;-7.7138,1.8385,0;2.5966,-1.505,0;5.6342,-3.2646,0;5.6396,-1.7652,0;4.3362,-4.0153,0;0,-.5,0;4.3383,-1.0101,0;3.0338,-3.262,0;-1.3001,.2469,0;-3.8197,2.2786,0;-2.7516,1.1016,0;-7.2474,5.9398,0;-6.5573,5.6075,0;-8.1608,4.5156,0;-8.2172,5.2794,0;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;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;-5.1753,4.8078,0;-5.2751,3.8128,0;-4.1803,4.7081,0;-4.2801,3.713,0;1.298,-1.2531,0;

Duplicates DB15177

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15177.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15177.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15177.sdf

Formula	C₂₈H₃₂F₃N₅O₄S
MW	591.65
InChIKey	IGEOJNMYRZUKIK-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.34
logP	6.6589
PSA	114.8
MR	149.608
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.42851
PM7_Total_Energy_ev	-7555.59173
PM7_Electronic_Energy_ev	-70407.82412
PM7_Dipole_Debye	1.82033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	548.63
PM7_COSMO_Volue_cubic_ang	674.62
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	2.913712946313897
OPENEYE_Name	~{N}-(benzenesulfonyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4~{S})-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILES	c1ccc(cc1)S(=O)(=O)NC(=O)c2ccc(nc2N3CC(CC3(C)C)C)n4ccc(n4)OCCC5(CC5)C(F)(F)F
Canonical_SMILES	C[C@@H]1CN(C(C1)(C)C)c1nc(ccc1C(=O)NS(=O)(=O)c1ccccc1)n1ccc(n1)OCCC1(CC1)C(F)(F)F
InChI	1/C28H32F3N5O4S/c1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31/h4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37)/f/h34H
InChI_3D	1S/C28H32F3N5O4S/c1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31/h4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37)/t19-/m0/s1
AuxInfo	1/1/N:23,24,25,1,2,3,5,6,4,7,8,16,17,26,9,27,18,19,20,11,10,12,14,13,15,22,21,28,38,39,40,29,30,33,32,31,34,35,36,37,41/E:(2,3)(5,6)(7,8)(12,13)(29,30,31)(38,39)/F:m/E:m/CRV:41.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4;d5s6;s7;d10;s8;s10;;s16;;;s18s19;s16s17;s18;s20;s22;s22;s21;s26;s21;d12s13;d14;s9s12s30;s13s19s22;s15;d15;;;s14s27;s28;s28;s28;s11s33d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s33;/rC:5.2015,-3.014,0;5.2059,-2.014,0;4.3362,-3.5153,0;;4.3361,-1.5101,0;3.4664,-3.0114,0;-.8675,.4975,0;-3.3226,2.3323,0;-2.6492,1.591,0;.8675,.4975,0;3.4619,-2.0063,0;-.8675,1.5027,0;.8675,1.5027,0;-2.8241,3.1992,0;1.7328,-.0038,0;-7.0418,5.484,0;-7.8684,4.9212,0;3.4729,3.5767,0;3.3029,1.9637,0;3.9724,2.7086,0;-6.9664,4.485,0;2.495,3.3676,0;5.1436,1.4084,0;2.3135,5.1082,0;1.495,3.3705,0;-5.2252,4.3103,0;-4.2302,4.2105,0;-7.442,2.8008,0;0,2.0104,0;-1.844,2.9988,0;-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;-6.4796,2.5291,0;-8.4044,3.0726,0;-7.7138,1.8385,0;2.5966,-1.505,0;5.6342,-3.2646,0;5.6396,-1.7652,0;4.3362,-4.0153,0;0,-.5,0;4.3383,-1.0101,0;3.0338,-3.262,0;-1.3001,.2469,0;-3.8197,2.2786,0;-2.7516,1.1016,0;-7.2474,5.9398,0;-6.5573,5.6075,0;-8.1608,4.5156,0;-8.2172,5.2794,0;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;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;-5.1753,4.8078,0;-5.2751,3.8128,0;-4.1803,4.7081,0;-4.2801,3.713,0;1.298,-1.2531,0;
Duplicates	DB15177
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15177.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15177.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15177.sdf