CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17015_p0 (13257)

Formula C₂₅H₃₁F₆N₃O₂S

MW 551.6

InChIKey NKHUILHBYOOZDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.9

logP 5.8354

PSA 61.03

MR 139.837

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.16978

PM7_Total_Energy_ev -7609.9663

PM7_Electronic_Energy_ev -62393.46159

PM7_Dipole_Debye 3.73664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 496.08

PM7_COSMO_Volue_cubic_ang 606.94

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.855

PM7_Global_Hardness_ev 4.4275

PM7_Global_Softness_ev 0.22586109542631283

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -1.106875

PM7_Electrophilicity_ev 2.4994150479954826

OPENEYE_Name (1'~{R},2~{S},4~{R},10'~{S})-2-(2,2,2-trifluoroethyl)-5'-[(~{E})-3-[4-(trifluoromethyl)-1-piperidyl]prop-1-enyl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.0^{3,8}]trideca-3(8),4,6-triene] 1,1-dioxide

SMILES c1cc2c(cc1C=CCN3CCC(CC3)C(F)(F)F)CC4CCC(C2)C45CN(S(=O)(=O)N5)CC(F)(F)F

Canonical_SMILES FC(CN1C[C@@]2(NS1(=O)=O)[C@H]1CC[C@@H]2Cc2c(C1)ccc(c2)/C=C/CN1CC[C@H](CC1)C(F)(F)F)(F)F

InChI 1/C25H31F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2

InChI_3D 1S/C25H31F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2/b2-1+/t21-,22+,23+/m0/s1

AuxInfo 1/0/N:8,7,1,2,11,12,13,14,22,15,16,3,9,10,17,23,4,5,6,20,18,19,21,25,24,34,35,36,31,32,33,26,27,28,29,30,37/E:(7,8)(10,11)(26,27,28)(29,30,31)(35,36)/CRV:37.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s5;s6;;s11;;;s13;s14;;s9s11;s10s12;s13s14;s17s18s19;s8;;s20;s23;s21;s15s16s22;s17s23;;;s24;s24;s24;s25;s25;s25;s26s28d29d30;s1;s2;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s23;s23;s26;/rC:-1.7321,6.0104,0;-1.7321,7.0104,0;0,6.0104,0;-.866,5.5104,0;-.866,7.5104,0;0,7.0104,0;-.866,4.5104,0;0,4.0104,0;3.8295,9.7042,0;.9309,7.3757,0;2.586,9.7974,0;1.9058,9.0644,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5798,11.2928,0;3.2661,10.5305,0;1.2256,8.3313,0;;3.5609,11.486,0;0,3.0104,0;1.0999,12.2856,0;1.1236,-1.3417,0;.1071,12.405,0;3.6803,12.4789,0;0,2.0104,0;2.0928,12.1662,0;1.9728,13.4991,0;3.2858,13.7577,0;1.8902,-.6996,0;.3569,-1.9837,0;1.7656,-2.1083,0;-.0123,11.4121,0;.2265,13.3978,0;-.8858,12.5244,0;2.7729,12.8992,0;-2.1651,5.7604,0;-2.1651,7.2604,0;.433,5.7604,0;-1.299,4.2604,0;.433,4.2604,0;3.904,9.2098,0;3.364,9.5216,0;1.4295,7.3384,0;1.0054,6.8813,0;2.2194,10.1375,0;2.9525,9.4573,0;2.2723,8.7243,0;1.5393,9.4045,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.7271,10.815,0;2.12,11.0963,0;2.8331,10.7805,0;1.6586,8.0813,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;1.1596,12.782,0;1.0402,11.7892,0;4.117,12.7224,0;

Duplicates DB17015_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17015_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17015_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17015_p0.sdf

Formula	C₂₅H₃₁F₆N₃O₂S
MW	551.6
InChIKey	NKHUILHBYOOZDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.9
logP	5.8354
PSA	61.03
MR	139.837
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.16978
PM7_Total_Energy_ev	-7609.9663
PM7_Electronic_Energy_ev	-62393.46159
PM7_Dipole_Debye	3.73664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	496.08
PM7_COSMO_Volue_cubic_ang	606.94
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.855
PM7_Global_Hardness_ev	4.4275
PM7_Global_Softness_ev	0.22586109542631283
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-1.106875
PM7_Electrophilicity_ev	2.4994150479954826
OPENEYE_Name	(1'~{R},2~{S},4~{R},10'~{S})-2-(2,2,2-trifluoroethyl)-5'-[(~{E})-3-[4-(trifluoromethyl)-1-piperidyl]prop-1-enyl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.0^{3,8}]trideca-3(8),4,6-triene] 1,1-dioxide
SMILES	c1cc2c(cc1C=CCN3CCC(CC3)C(F)(F)F)CC4CCC(C2)C45CN(S(=O)(=O)N5)CC(F)(F)F
Canonical_SMILES	FC(CN1C[C@@]2(NS1(=O)=O)[C@H]1CC[C@@H]2Cc2c(C1)ccc(c2)/C=C/CN1CC[C@H](CC1)C(F)(F)F)(F)F
InChI	1/C25H31F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2
InChI_3D	1S/C25H31F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2/b2-1+/t21-,22+,23+/m0/s1
AuxInfo	1/0/N:8,7,1,2,11,12,13,14,22,15,16,3,9,10,17,23,4,5,6,20,18,19,21,25,24,34,35,36,31,32,33,26,27,28,29,30,37/E:(7,8)(10,11)(26,27,28)(29,30,31)(35,36)/CRV:37.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s5;s6;;s11;;;s13;s14;;s9s11;s10s12;s13s14;s17s18s19;s8;;s20;s23;s21;s15s16s22;s17s23;;;s24;s24;s24;s25;s25;s25;s26s28d29d30;s1;s2;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s23;s23;s26;/rC:-1.7321,6.0104,0;-1.7321,7.0104,0;0,6.0104,0;-.866,5.5104,0;-.866,7.5104,0;0,7.0104,0;-.866,4.5104,0;0,4.0104,0;3.8295,9.7042,0;.9309,7.3757,0;2.586,9.7974,0;1.9058,9.0644,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5798,11.2928,0;3.2661,10.5305,0;1.2256,8.3313,0;;3.5609,11.486,0;0,3.0104,0;1.0999,12.2856,0;1.1236,-1.3417,0;.1071,12.405,0;3.6803,12.4789,0;0,2.0104,0;2.0928,12.1662,0;1.9728,13.4991,0;3.2858,13.7577,0;1.8902,-.6996,0;.3569,-1.9837,0;1.7656,-2.1083,0;-.0123,11.4121,0;.2265,13.3978,0;-.8858,12.5244,0;2.7729,12.8992,0;-2.1651,5.7604,0;-2.1651,7.2604,0;.433,5.7604,0;-1.299,4.2604,0;.433,4.2604,0;3.904,9.2098,0;3.364,9.5216,0;1.4295,7.3384,0;1.0054,6.8813,0;2.2194,10.1375,0;2.9525,9.4573,0;2.2723,8.7243,0;1.5393,9.4045,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.7271,10.815,0;2.12,11.0963,0;2.8331,10.7805,0;1.6586,8.0813,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;1.1596,12.782,0;1.0402,11.7892,0;4.117,12.7224,0;
Duplicates	DB17015_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17015_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17015_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17015_p0.sdf