CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15208_p7 (12310)

Formula C₂₂H₂₇F₂N₂O₂S

MW 421.53

InChIKey MZBCQWLYUQJXKA-UFPHDFOLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 4.038

PSA 71.01

MR 114.239

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.39377

PM7_Total_Energy_ev -5131.56733

PM7_Electronic_Energy_ev -44017.27629

PM7_Dipole_Debye 5.0336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.796

PM7_LUMO_Energy_ev -3.432

PM7_COSMO_Area_square_ang 391.04

PM7_COSMO_Volue_cubic_ang 499.32

PM7_Electron_Affinity_ev 3.432

PM7_Ionization_Energy_ev 11.796

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -7.614

PM7_Electronigativity_ev 7.614

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 6.931252510760402

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

SMILES c1ccc(c(c1)CC(C(=O)NC)C[NH+]2CCC3(c4c(cc(s4)F)CCO3)CC2)F

Canonical_SMILES CNC(=O)[C@@H](Cc1ccccc1F)C[N@@H+]1CC[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)/p+1/fC22H27F2N2O2S/h25-26H/q+1

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)/p+1/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:56cCCCCCCCCCCCCCCCCCCCCCCN+NOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.5958,8.0675,0;5.382,7.4495,0;.8675,1.5027,0;0,2.0104,0;5.0372,6.5108,0;3.7651,7.5108,0;3.0999,1.6301,0;6.3673,7.6203,0;6.3182,4.975,0;4.6924,5.5722,0;5.9734,4.0363,0;4.3476,4.6335,0;7.0078,6.8523,0;5.6777,5.7429,0;3.0948,-.102,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;4.9881,3.8656,0;2.5974,.7655,0;4.0999,1.6271,0;6.663,5.9137,0;0,3.0104,0;2.8264,7.8556,0;4.0379,6.5487,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.6147,8.5672,0;6.801,7.869,0;6.1977,8.0906,0;6.7505,4.7237,0;6.6407,5.357,0;4.6939,6.0722,0;4.2002,5.6604,0;5.972,3.5363,0;6.4656,3.948,0;3.9153,4.8848,0;4.0251,4.2514,0;7.4401,6.6011,0;7.3303,7.2344,0;2.6611,-.3507,0;3.5286,.1468,0;3.3435,-.5357,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;2.3538,2.9313,0;2.0974,.767,0;5.1577,3.3952,0;

Duplicates DB15208_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15208_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15208_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15208_p7.sdf

Formula	C₂₂H₂₇F₂N₂O₂S
MW	421.53
InChIKey	MZBCQWLYUQJXKA-UFPHDFOLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	4.038
PSA	71.01
MR	114.239
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.39377
PM7_Total_Energy_ev	-5131.56733
PM7_Electronic_Energy_ev	-44017.27629
PM7_Dipole_Debye	5.0336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.796
PM7_LUMO_Energy_ev	-3.432
PM7_COSMO_Area_square_ang	391.04
PM7_COSMO_Volue_cubic_ang	499.32
PM7_Electron_Affinity_ev	3.432
PM7_Ionization_Energy_ev	11.796
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-7.614
PM7_Electronigativity_ev	7.614
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	6.931252510760402
OPENEYE_Name	(2~{S})-2-[(2-fluorophenyl)methyl]-3-(2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidin-1-ium]-1'-yl)-~{N}-methyl-propanamide
SMILES	c1ccc(c(c1)CC(C(=O)NC)C[NH+]2CCC3(c4c(cc(s4)F)CCO3)CC2)F
Canonical_SMILES	CNC(=O)[C@@H](Cc1ccccc1F)C[N@@H+]1CC[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)/p+1/fC22H27F2N2O2S/h25-26H/q+1
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)/p+1/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:56cCCCCCCCCCCCCCCCCCCCCCCN+NOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.5958,8.0675,0;5.382,7.4495,0;.8675,1.5027,0;0,2.0104,0;5.0372,6.5108,0;3.7651,7.5108,0;3.0999,1.6301,0;6.3673,7.6203,0;6.3182,4.975,0;4.6924,5.5722,0;5.9734,4.0363,0;4.3476,4.6335,0;7.0078,6.8523,0;5.6777,5.7429,0;3.0948,-.102,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;4.9881,3.8656,0;2.5974,.7655,0;4.0999,1.6271,0;6.663,5.9137,0;0,3.0104,0;2.8264,7.8556,0;4.0379,6.5487,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.6147,8.5672,0;6.801,7.869,0;6.1977,8.0906,0;6.7505,4.7237,0;6.6407,5.357,0;4.6939,6.0722,0;4.2002,5.6604,0;5.972,3.5363,0;6.4656,3.948,0;3.9153,4.8848,0;4.0251,4.2514,0;7.4401,6.6011,0;7.3303,7.2344,0;2.6611,-.3507,0;3.5286,.1468,0;3.3435,-.5357,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;2.3538,2.9313,0;2.0974,.767,0;5.1577,3.3952,0;
Duplicates	DB15208_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15208_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15208_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15208_p7.sdf