CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15297 (12369)

Formula C₂₅H₂₃F₆N₅O₄S

MW 603.55

InChIKey KXAAIORSMACJSI-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.34

logP 4.77358

PSA 133.54

MR 132.901

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.41516

PM7_Total_Energy_ev -8461.9481

PM7_Electronic_Energy_ev -76515.37859

PM7_Dipole_Debye 7.40236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.729

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 497.02

PM7_COSMO_Volue_cubic_ang 635.45

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 9.729

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -5.5115

PM7_Electronigativity_ev 5.5115

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 3.6012604919976288

OPENEYE_Name (2~{S},4~{R})-~{N}-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

SMILES C(#N)C1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)C(F)(F)F)S(=O)(=O)c4ccc(cc4C(F)(F)F)c5cnn(c5)C

Canonical_SMILES N#CC1(CC1)NC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)C(F)(F)F)S(=O)(=O)c1ccc(cc1C(F)(F)F)c1cnn(c1)C

InChI 1/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/f/h34H

InChI_3D 1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1

AuxInfo 1/1/N:23,2,3,13,14,15,16,4,17,5,6,18,1,7,8,20,9,19,10,12,11,21,22,24,25,35,36,37,38,39,40,26,27,30,28,29,32,31,33,34,41/E:(4,5)(6,7)(26,27,28)(29,30,31)(39,40)/F:m/E:m/CRV:41.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;s5d6s7;s4;s3d9;;;;s13;;s15;;;s12s17;s17s18;s1s13s14;s11s15s16;;s9;s22;t1;d5;s6s23s27;s11s18s19;s12s21;d11;d12;;;s24;s24;s24;s25;s25;s25;s10s20d33d34;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s23;s30;/rC:-7.469,-7.7813,0;-.1806,-1.7212,0;-.7726,-2.5336,0;-1.583,-.6995,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;;-2.1749,-1.512,0;-1.7727,-2.4331,0;-2.512,-7.4914,0;-5.839,-7.3805,0;-7.791,-9.2811,0;-6.8645,-9.6575,0;-.8285,-6.1338,0;.0526,-6.6069,0;-4.5798,-5.93,0;-2.9665,-5.7632,0;-4.1734,-6.8436,0;-3.8336,-5.262,0;-7.001,-8.6649,0;-.7987,-7.1352,0;2.2648,1.2595,0;-3.9145,-1.3216,0;-.1492,-8.7602,0;-7.9371,-6.8976,0;.5008,1.5426,0;1.3133,.9518,0;-3.1778,-6.7453,0;-6.0492,-8.3581,0;-2.8253,-8.4411,0;-6.5806,-6.7096,0;-3.6114,-3.2587,0;-1.9949,-4.4364,0;-4.0232,-2.3157,0;-3.8057,-.3276,0;-4.9085,-1.2129,0;-1.0777,-9.1314,0;.7794,-8.3891,0;.222,-9.6888,0;-2.8031,-3.8476,0;.3166,-1.7734,0;-.5684,-2.9901,0;-1.7851,-.2422,0;-.7821,1.1061,0;1.2949,-.4049,0;-8.0566,-9.7047,0;-8.1621,-8.9461,0;-6.3649,-9.6763,0;-6.9696,-10.1463,0;-.6718,-5.6589,0;-1.3232,-6.0618,0;.3859,-6.9796,0;.3619,-6.214,0;-4.8729,-5.5248,0;-5.0131,-6.1794,0;-2.4913,-5.9186,0;-2.7626,-5.3067,0;-4.0716,-7.3331,0;-4.2045,-4.9266,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-5.6784,-8.6936,0;

Duplicates DB15297

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15297.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15297.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15297.sdf

Formula	C₂₅H₂₃F₆N₅O₄S
MW	603.55
InChIKey	KXAAIORSMACJSI-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.34
logP	4.77358
PSA	133.54
MR	132.901
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.41516
PM7_Total_Energy_ev	-8461.9481
PM7_Electronic_Energy_ev	-76515.37859
PM7_Dipole_Debye	7.40236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.729
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	497.02
PM7_COSMO_Volue_cubic_ang	635.45
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	9.729
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-5.5115
PM7_Electronigativity_ev	5.5115
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	3.6012604919976288
OPENEYE_Name	(2~{S},4~{R})-~{N}-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILES	C(#N)C1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)C(F)(F)F)S(=O)(=O)c4ccc(cc4C(F)(F)F)c5cnn(c5)C
Canonical_SMILES	N#CC1(CC1)NC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)C(F)(F)F)S(=O)(=O)c1ccc(cc1C(F)(F)F)c1cnn(c1)C
InChI	1/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/f/h34H
InChI_3D	1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1
AuxInfo	1/1/N:23,2,3,13,14,15,16,4,17,5,6,18,1,7,8,20,9,19,10,12,11,21,22,24,25,35,36,37,38,39,40,26,27,30,28,29,32,31,33,34,41/E:(4,5)(6,7)(26,27,28)(29,30,31)(39,40)/F:m/E:m/CRV:41.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;s5d6s7;s4;s3d9;;;;s13;;s15;;;s12s17;s17s18;s1s13s14;s11s15s16;;s9;s22;t1;d5;s6s23s27;s11s18s19;s12s21;d11;d12;;;s24;s24;s24;s25;s25;s25;s10s20d33d34;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;s23;s30;/rC:-7.469,-7.7813,0;-.1806,-1.7212,0;-.7726,-2.5336,0;-1.583,-.6995,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;;-2.1749,-1.512,0;-1.7727,-2.4331,0;-2.512,-7.4914,0;-5.839,-7.3805,0;-7.791,-9.2811,0;-6.8645,-9.6575,0;-.8285,-6.1338,0;.0526,-6.6069,0;-4.5798,-5.93,0;-2.9665,-5.7632,0;-4.1734,-6.8436,0;-3.8336,-5.262,0;-7.001,-8.6649,0;-.7987,-7.1352,0;2.2648,1.2595,0;-3.9145,-1.3216,0;-.1492,-8.7602,0;-7.9371,-6.8976,0;.5008,1.5426,0;1.3133,.9518,0;-3.1778,-6.7453,0;-6.0492,-8.3581,0;-2.8253,-8.4411,0;-6.5806,-6.7096,0;-3.6114,-3.2587,0;-1.9949,-4.4364,0;-4.0232,-2.3157,0;-3.8057,-.3276,0;-4.9085,-1.2129,0;-1.0777,-9.1314,0;.7794,-8.3891,0;.222,-9.6888,0;-2.8031,-3.8476,0;.3166,-1.7734,0;-.5684,-2.9901,0;-1.7851,-.2422,0;-.7821,1.1061,0;1.2949,-.4049,0;-8.0566,-9.7047,0;-8.1621,-8.9461,0;-6.3649,-9.6763,0;-6.9696,-10.1463,0;-.6718,-5.6589,0;-1.3232,-6.0618,0;.3859,-6.9796,0;.3619,-6.214,0;-4.8729,-5.5248,0;-5.0131,-6.1794,0;-2.4913,-5.9186,0;-2.7626,-5.3067,0;-4.0716,-7.3331,0;-4.2045,-4.9266,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-5.6784,-8.6936,0;
Duplicates	DB15297
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15297.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15297.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15297.sdf