CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15208_p0 (12309)

Formula C₂₂H₂₆F₂N₂O₂S

MW 420.52

InChIKey MZBCQWLYUQJXKA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.8238

PSA 69.81

MR 113.277

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.08092

PM7_Total_Energy_ev -5123.87069

PM7_Electronic_Energy_ev -43782.543

PM7_Dipole_Debye 1.74404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 387.59

PM7_COSMO_Volue_cubic_ang 497.04

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 2.6384511735639284

OPENEYE_Name (2~{S})-2-[(2-fluorophenyl)methyl]-3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-~{N}-methyl-propanamide

SMILES c1ccc(c(c1)CC(C(=O)NC)CN2CCC3(c4c(cc(s4)F)CCO3)CC2)F

Canonical_SMILES CNC(=O)[C@@H](Cc1ccccc1F)CN1CC[C@]2(CC1)OCCc1c2sc(c1)F

InChI 1/C22H26F2N2O2S/c1-25-21(27)17(12-15-4-2-3-5-18(15)23)14-26-9-7-22(8-10-26)20-16(6-11-28-22)13-19(24)29-20/h2-5,13,17H,6-12,14H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C22H26F2N2O2S/c1-25-21(27)17(12-15-4-2-3-5-18(15)23)14-26-9-7-22(8-10-26)20-16(6-11-28-22)13-19(24)29-20/h2-5,13,17H,6-12,14H2,1H3,(H,25,27)/t17-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,12,13,14,15,16,17,20,5,21,7,6,22,8,10,9,11,18,27,28,24,23,25,26,29/E:(7,8)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6;d5;;s6;;;s13;s14;s12;s9s13s14;;s7;;s11s20s21;s15s16s21;s11s19;d11;s17s18;s8;s10;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;8.5457,3.8109,0;7.8045,4.4822,0;.8675,1.5027,0;0,2.0104,0;6.937,3.9848,0;8.1363,2.8986,0;3.0999,1.6301,0;7.8075,5.4822,0;5.2079,4.9899,0;6.0695,3.4874,0;4.3404,4.4925,0;5.202,2.9899,0;6.9429,5.9848,0;6.0725,4.4874,0;3.0948,-.102,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;4.3375,3.4925,0;2.5974,.7655,0;4.0999,1.6271,0;6.0754,5.4874,0;0,3.0104,0;8.6337,2.0311,0;7.1421,3.006,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;9.0351,3.9134,0;7.9799,5.9516,0;8.2996,5.394,0;4.8877,5.3739,0;5.5305,5.372,0;6.5622,3.5727,0;6.2392,3.017,0;3.8478,4.4071,0;4.1708,4.9628,0;5.5223,2.6059,0;4.8795,2.6078,0;6.6227,6.3688,0;7.2654,6.3669,0;2.6611,-.3507,0;3.5286,.1468,0;3.3435,-.5357,0;1.4863,2.4339,0;1.9837,1.5664,0;3.2213,3.4288,0;3.7187,2.5613,0;2.3538,2.9313,0;2.0974,.767,0;

Duplicates DB15208_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15208_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15208_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15208_p0.sdf

Formula	C₂₂H₂₆F₂N₂O₂S
MW	420.52
InChIKey	MZBCQWLYUQJXKA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.8238
PSA	69.81
MR	113.277
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.08092
PM7_Total_Energy_ev	-5123.87069
PM7_Electronic_Energy_ev	-43782.543
PM7_Dipole_Debye	1.74404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	387.59
PM7_COSMO_Volue_cubic_ang	497.04
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	2.6384511735639284
OPENEYE_Name	(2~{S})-2-[(2-fluorophenyl)methyl]-3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-~{N}-methyl-propanamide
SMILES	c1ccc(c(c1)CC(C(=O)NC)CN2CCC3(c4c(cc(s4)F)CCO3)CC2)F
Canonical_SMILES	CNC(=O)[C@@H](Cc1ccccc1F)CN1CC[C@]2(CC1)OCCc1c2sc(c1)F
InChI	1/C22H26F2N2O2S/c1-25-21(27)17(12-15-4-2-3-5-18(15)23)14-26-9-7-22(8-10-26)20-16(6-11-28-22)13-19(24)29-20/h2-5,13,17H,6-12,14H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C22H26F2N2O2S/c1-25-21(27)17(12-15-4-2-3-5-18(15)23)14-26-9-7-22(8-10-26)20-16(6-11-28-22)13-19(24)29-20/h2-5,13,17H,6-12,14H2,1H3,(H,25,27)/t17-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,12,13,14,15,16,17,20,5,21,7,6,22,8,10,9,11,18,27,28,24,23,25,26,29/E:(7,8)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6;d5;;s6;;;s13;s14;s12;s9s13s14;;s7;;s11s20s21;s15s16s21;s11s19;d11;s17s18;s8;s10;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;8.5457,3.8109,0;7.8045,4.4822,0;.8675,1.5027,0;0,2.0104,0;6.937,3.9848,0;8.1363,2.8986,0;3.0999,1.6301,0;7.8075,5.4822,0;5.2079,4.9899,0;6.0695,3.4874,0;4.3404,4.4925,0;5.202,2.9899,0;6.9429,5.9848,0;6.0725,4.4874,0;3.0948,-.102,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;4.3375,3.4925,0;2.5974,.7655,0;4.0999,1.6271,0;6.0754,5.4874,0;0,3.0104,0;8.6337,2.0311,0;7.1421,3.006,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;9.0351,3.9134,0;7.9799,5.9516,0;8.2996,5.394,0;4.8877,5.3739,0;5.5305,5.372,0;6.5622,3.5727,0;6.2392,3.017,0;3.8478,4.4071,0;4.1708,4.9628,0;5.5223,2.6059,0;4.8795,2.6078,0;6.6227,6.3688,0;7.2654,6.3669,0;2.6611,-.3507,0;3.5286,.1468,0;3.3435,-.5357,0;1.4863,2.4339,0;1.9837,1.5664,0;3.2213,3.4288,0;3.7187,2.5613,0;2.3538,2.9313,0;2.0974,.767,0;
Duplicates	DB15208_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15208_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15208_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15208_p0.sdf