CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17015_p7 (13258)

Formula C₂₅H₃₂F₆N₃O₂S

MW 552.61

InChIKey NKHUILHBYOOZDF-DJVDEHMMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.9

logP 6.0496

PSA 62.23

MR 140.799

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.65032

PM7_Total_Energy_ev -7617.06138

PM7_Electronic_Energy_ev -62989.00063

PM7_Dipole_Debye 28.83377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.579

PM7_LUMO_Energy_ev -4.089

PM7_COSMO_Area_square_ang 498.67

PM7_COSMO_Volue_cubic_ang 611.72

PM7_Electron_Affinity_ev 4.089

PM7_Ionization_Energy_ev 11.579

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -7.834

PM7_Electronigativity_ev 7.834

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 8.19379919893191

OPENEYE_Name (1'~{R},2~{S},4~{R},10'~{S})-2-(2,2,2-trifluoroethyl)-5'-[(~{E})-3-[4-(trifluoromethyl)piperidin-1-ium-1-yl]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=CC[NH+]3CCC(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/C[N@@H+]1CC[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/p+1/fC25H32F6N3O2S/h33H/q+1

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/p+1/b2-1+/t21-,22+,23+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:37.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-4.385,4.5271,0;-5.0293,5.2919,0;-3.0604,5.6431,0;-3.4006,4.7027,0;-4.6892,6.2323,0;-3.7047,6.4079,0;-2.7563,3.938,0;-1.7718,4.1135,0;-2.5116,10.9354,0;-3.2282,7.287,0;-3.5226,10.2055,0;-3.5705,9.2066,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4909,11.3451,0;-3.4748,11.2043,0;-3.6184,8.2077,0;;-3.865,12.125,0;-1.1275,3.3488,0;-6.2623,11.1509,0;1.1236,-1.3417,0;-7.0985,10.6025,0;-4.4134,12.9612,0;0,2.0104,0;-5.426,11.6993,0;-6.3765,12.6413,0;-5.539,13.6851,0;1.8902,-.6996,0;.3569,-1.9837,0;1.7656,-2.1083,0;-6.5501,9.7663,0;-7.6469,11.4388,0;-7.9347,10.0541,0;-5.3781,12.6981,0;-4.5551,4.057,0;-5.5216,5.2041,0;-2.5682,5.7309,0;-2.9264,3.4678,0;-1.6017,4.5837,0;-2.1361,10.6053,0;-2.7499,10.4958,0;-2.8228,7.5797,0;-2.8526,6.9569,0;-4.0221,10.2294,0;-3.0232,10.1815,0;-3.0711,9.1827,0;-4.07,9.2305,0;-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;-4.0703,11.0746,0;-4.7159,10.8986,0;-3.967,11.1165,0;-3.1262,8.2955,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.5364,11.569,0;-5.9881,10.7328,0;-4.2363,13.4288,0;.3221,2.3928,0;

Duplicates DB17015_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17015_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17015_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17015_p7.sdf

Formula	C₂₅H₃₂F₆N₃O₂S
MW	552.61
InChIKey	NKHUILHBYOOZDF-DJVDEHMMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.9
logP	6.0496
PSA	62.23
MR	140.799
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.65032
PM7_Total_Energy_ev	-7617.06138
PM7_Electronic_Energy_ev	-62989.00063
PM7_Dipole_Debye	28.83377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.579
PM7_LUMO_Energy_ev	-4.089
PM7_COSMO_Area_square_ang	498.67
PM7_COSMO_Volue_cubic_ang	611.72
PM7_Electron_Affinity_ev	4.089
PM7_Ionization_Energy_ev	11.579
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-7.834
PM7_Electronigativity_ev	7.834
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	8.19379919893191
OPENEYE_Name	(1'~{R},2~{S},4~{R},10'~{S})-2-(2,2,2-trifluoroethyl)-5'-[(~{E})-3-[4-(trifluoromethyl)piperidin-1-ium-1-yl]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=CC[NH+]3CCC(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/C[N@@H+]1CC[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/p+1/fC25H32F6N3O2S/h33H/q+1
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/p+1/b2-1+/t21-,22+,23+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:37.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-4.385,4.5271,0;-5.0293,5.2919,0;-3.0604,5.6431,0;-3.4006,4.7027,0;-4.6892,6.2323,0;-3.7047,6.4079,0;-2.7563,3.938,0;-1.7718,4.1135,0;-2.5116,10.9354,0;-3.2282,7.287,0;-3.5226,10.2055,0;-3.5705,9.2066,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.4909,11.3451,0;-3.4748,11.2043,0;-3.6184,8.2077,0;;-3.865,12.125,0;-1.1275,3.3488,0;-6.2623,11.1509,0;1.1236,-1.3417,0;-7.0985,10.6025,0;-4.4134,12.9612,0;0,2.0104,0;-5.426,11.6993,0;-6.3765,12.6413,0;-5.539,13.6851,0;1.8902,-.6996,0;.3569,-1.9837,0;1.7656,-2.1083,0;-6.5501,9.7663,0;-7.6469,11.4388,0;-7.9347,10.0541,0;-5.3781,12.6981,0;-4.5551,4.057,0;-5.5216,5.2041,0;-2.5682,5.7309,0;-2.9264,3.4678,0;-1.6017,4.5837,0;-2.1361,10.6053,0;-2.7499,10.4958,0;-2.8228,7.5797,0;-2.8526,6.9569,0;-4.0221,10.2294,0;-3.0232,10.1815,0;-3.0711,9.1827,0;-4.07,9.2305,0;-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;-4.0703,11.0746,0;-4.7159,10.8986,0;-3.967,11.1165,0;-3.1262,8.2955,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-6.5364,11.569,0;-5.9881,10.7328,0;-4.2363,13.4288,0;.3221,2.3928,0;
Duplicates	DB17015_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17015_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17015_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17015_p7.sdf