CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12341_p7 (10098)

Formula C₂₆H₂₈FN₂O₂

MW 419.52

InChIKey ZHPMYDSXGRRERG-IPCNZQPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 6.5232

PSA 56.76

MR 125.284

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.21219

PM7_Total_Energy_ev -4993.8844

PM7_Electronic_Energy_ev -43976.1131

PM7_Dipole_Debye 14.73932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.819

PM7_LUMO_Energy_ev -3.695

PM7_COSMO_Area_square_ang 424.3

PM7_COSMO_Volue_cubic_ang 523.97

PM7_Electron_Affinity_ev 3.695

PM7_Ionization_Energy_ev 11.819

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -7.757

PM7_Electronigativity_ev 7.757

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 7.406579148202856

OPENEYE_Name 4-[4-[[(1~{S},2~{S})-2-(3,5-dimethylphenyl)pyrrolidin-1-ium-1-yl]methyl]phenoxy]-3-fluoro-benzamide

SMILES c1cc(c(cc1C(=O)N)F)Oc2ccc(cc2)C[NH+]3CCCC3c4cc(cc(c4)C)C

Canonical_SMILES Cc1cc(C)cc(c1)[C@@H]1CCC[N@H+]1Cc1ccc(cc1)Oc1ccc(cc1F)C(=O)N

InChI 1/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/p+1/fC26H28FN2O2/h29H,28H2/q+1

InChI_3D 1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/p+1/t24-/m0/s1

AuxInfo 1/1/N:24,25,20,21,2,3,1,5,6,4,22,10,8,9,7,26,14,15,13,11,12,16,18,23,17,19,31,28,27,29,30/E:(1,2)(5,6)(8,9)(13,14)(17,18)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1d7;d8s9;s2d3;s8d10;d9s10;s5d6;s4;s7d17;s11;;s20;s20;s12s21;s14;s15;s13;s22s23s26;s19;d19;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;s28;s27;/rC:-6.1271,4.9936,0;-2.3208,3.3694,0;-1.034,4.5331,0;-5.1494,5.2037,0;-2.9951,4.1149,0;-1.7082,5.2787,0;-6.4965,6.689,0;1.6921,3.3337,0;3.1951,2.4668,0;3.1944,4.2018,0;-6.8022,5.7314,0;2.1899,2.4664,0;-1.3437,3.5823,0;2.1892,4.2014,0;3.7025,3.3345,0;-2.6922,5.0734,0;-4.8437,6.1613,0;-5.5157,6.9088,0;-7.779,5.5171,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.6877,5.0665,0;4.7025,3.3349,0;-.673,2.8406,0;.5008,1.5426,0;-8.453,6.2558,0;-8.0817,4.564,0;-3.866,6.3713,0;-5.2115,7.8614,0;-6.2792,4.5173,0;-2.4736,2.8933,0;-.545,4.6374,0;-4.8135,4.8334,0;-3.4836,4.0085,0;-1.5534,5.7541,0;-6.834,7.0578,0;1.1921,3.3335,0;3.444,2.0331,0;3.443,4.6356,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.1202,5.3173,0;1.2551,4.8157,0;1.4369,5.4991,0;4.7027,2.8349,0;4.7023,3.8349,0;5.2025,3.3351,0;-.3021,3.1759,0;-1.0438,2.5052,0;-8.3016,6.7323,0;-8.9414,6.1486,0;.835,1.9145,0;

Duplicates DB12341_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12341_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12341_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12341_p7.sdf

Formula	C₂₆H₂₈FN₂O₂
MW	419.52
InChIKey	ZHPMYDSXGRRERG-IPCNZQPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	6.5232
PSA	56.76
MR	125.284
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.21219
PM7_Total_Energy_ev	-4993.8844
PM7_Electronic_Energy_ev	-43976.1131
PM7_Dipole_Debye	14.73932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.819
PM7_LUMO_Energy_ev	-3.695
PM7_COSMO_Area_square_ang	424.3
PM7_COSMO_Volue_cubic_ang	523.97
PM7_Electron_Affinity_ev	3.695
PM7_Ionization_Energy_ev	11.819
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-7.757
PM7_Electronigativity_ev	7.757
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	7.406579148202856
OPENEYE_Name	4-[4-[[(1~{S},2~{S})-2-(3,5-dimethylphenyl)pyrrolidin-1-ium-1-yl]methyl]phenoxy]-3-fluoro-benzamide
SMILES	c1cc(c(cc1C(=O)N)F)Oc2ccc(cc2)C[NH+]3CCCC3c4cc(cc(c4)C)C
Canonical_SMILES	Cc1cc(C)cc(c1)[C@@H]1CCC[N@H+]1Cc1ccc(cc1)Oc1ccc(cc1F)C(=O)N
InChI	1/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/p+1/fC26H28FN2O2/h29H,28H2/q+1
InChI_3D	1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/p+1/t24-/m0/s1
AuxInfo	1/1/N:24,25,20,21,2,3,1,5,6,4,22,10,8,9,7,26,14,15,13,11,12,16,18,23,17,19,31,28,27,29,30/E:(1,2)(5,6)(8,9)(13,14)(17,18)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1d7;d8s9;s2d3;s8d10;d9s10;s5d6;s4;s7d17;s11;;s20;s20;s12s21;s14;s15;s13;s22s23s26;s19;d19;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s28;s28;s27;/rC:-6.1271,4.9936,0;-2.3208,3.3694,0;-1.034,4.5331,0;-5.1494,5.2037,0;-2.9951,4.1149,0;-1.7082,5.2787,0;-6.4965,6.689,0;1.6921,3.3337,0;3.1951,2.4668,0;3.1944,4.2018,0;-6.8022,5.7314,0;2.1899,2.4664,0;-1.3437,3.5823,0;2.1892,4.2014,0;3.7025,3.3345,0;-2.6922,5.0734,0;-4.8437,6.1613,0;-5.5157,6.9088,0;-7.779,5.5171,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.6877,5.0665,0;4.7025,3.3349,0;-.673,2.8406,0;.5008,1.5426,0;-8.453,6.2558,0;-8.0817,4.564,0;-3.866,6.3713,0;-5.2115,7.8614,0;-6.2792,4.5173,0;-2.4736,2.8933,0;-.545,4.6374,0;-4.8135,4.8334,0;-3.4836,4.0085,0;-1.5534,5.7541,0;-6.834,7.0578,0;1.1921,3.3335,0;3.444,2.0331,0;3.443,4.6356,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.1202,5.3173,0;1.2551,4.8157,0;1.4369,5.4991,0;4.7027,2.8349,0;4.7023,3.8349,0;5.2025,3.3351,0;-.3021,3.1759,0;-1.0438,2.5052,0;-8.3016,6.7323,0;-8.9414,6.1486,0;.835,1.9145,0;
Duplicates	DB12341_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12341_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12341_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12341_p7.sdf