CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12949_p7 (10714)

Formula C₂₃H₃₃FN₃O₄

MW 434.53

InChIKey AGMOFKKOVMRGAK-HPZGNOQBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.021

PSA 83.31

MR 122.996

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.58135

PM7_Total_Energy_ev -5471.23187

PM7_Electronic_Energy_ev -47439.22786

PM7_Dipole_Debye 14.56794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.328

PM7_LUMO_Energy_ev -3.493

PM7_COSMO_Area_square_ang 440.78

PM7_COSMO_Volue_cubic_ang 525.46

PM7_Electron_Affinity_ev 3.493

PM7_Ionization_Energy_ev 11.328

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -7.4105

PM7_Electronigativity_ev 7.4105

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 7.008999393746011

OPENEYE_Name 6-fluoro-~{N}-[[1-[(4-hydroxytetrahydropyran-4-yl)methyl]piperidin-1-ium-4-yl]methyl]-3,3-dimethyl-2-oxo-indoline-1-carboxamide

SMILES c1cc(cc2c1C(C(=O)N2C(=O)NCC3CC[NH+](CC3)CC4(CCOCC4)O)(C)C)F

Canonical_SMILES O=C(N1C(=O)C(c2c1cc(F)cc2)(C)C)NC[C@@H]1CC[N@H+](CC1)CC1(O)CCOCC1

InChI 1/C23H32FN3O4/c1-22(2)18-4-3-17(24)13-19(18)27(20(22)28)21(29)25-14-16-5-9-26(10-6-16)15-23(30)7-11-31-12-8-23/h3-4,13,16,30H,5-12,14-15H2,1-2H3,(H,25,29)/p+1/fC23H33FN3O4/h25-26H/q+1

InChI_3D 1S/C23H32FN3O4/c1-22(2)18-4-3-17(24)13-19(18)27(20(22)28)21(29)25-14-16-5-9-26(10-6-16)15-23(30)7-11-31-12-8-23/h3-4,13,16,30H,5-12,14-15H2,1-2H3,(H,25,29)/p+1

AuxInfo 1/1/N:20,21,2,1,9,10,11,12,13,14,15,16,3,22,23,17,6,4,5,7,8,18,19,31,26,25,24,27,28,30,29/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;;;s9;s10;s11;s12;s9s10;s4s7;s11s12;s18;s18;s17;s19;s5s7s8;s13s14s23;s8s22;d7;d8;s15s16;s19;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s30;s25;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;3.0028,2.268,0;3.1446,6.6258,0;4.0655,5.1553,0;6.8425,9.5568,0;5.9173,11.0246,0;3.9966,7.1593,0;4.9174,5.6888,0;7.6929,10.0928,0;6.7677,11.5606,0;3.1834,5.6265,0;2.6938,-.3125,0;5.959,10.0254,0;4.2093,-1.1876,0;2.287,-1.226,0;2.6427,3.9622,0;5.4232,8.3595,0;2.6938,1.3169,0;4.8873,6.6935,0;2.3337,3.0111,0;4.2858,.5024,0;3.9809,2.4759,0;7.6598,11.0974,0;4.2249,10.2605,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;2.6559,6.5204,0;2.9564,7.089,0;4.4001,4.7838,0;3.7573,4.7616,0;6.5354,9.1622,0;7.1782,9.1862,0;5.7278,11.4872,0;5.4289,10.9178,0;3.6609,7.5299,0;4.3025,7.5548,0;5.4068,5.7914,0;5.1043,5.2251,0;7.8811,9.6296,0;8.1819,10.1968,0;7.0724,11.957,0;6.431,11.9302,0;2.6882,5.6951,0;4.4593,-.7546,0;3.9593,-1.6206,0;4.6423,-1.4376,0;2.7438,-1.4294,0;1.8302,-1.0226,0;2.0836,-1.6828,0;3.1182,3.8077,0;2.1671,4.1167,0;5.8992,8.2064,0;4.9472,8.5126,0;1.8446,2.9071,0;4.0353,10.7232,0;5.3824,6.6235,0;

Duplicates DB12949_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12949_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12949_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12949_p7.sdf

Formula	C₂₃H₃₃FN₃O₄
MW	434.53
InChIKey	AGMOFKKOVMRGAK-HPZGNOQBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.021
PSA	83.31
MR	122.996
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.58135
PM7_Total_Energy_ev	-5471.23187
PM7_Electronic_Energy_ev	-47439.22786
PM7_Dipole_Debye	14.56794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.328
PM7_LUMO_Energy_ev	-3.493
PM7_COSMO_Area_square_ang	440.78
PM7_COSMO_Volue_cubic_ang	525.46
PM7_Electron_Affinity_ev	3.493
PM7_Ionization_Energy_ev	11.328
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-7.4105
PM7_Electronigativity_ev	7.4105
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	7.008999393746011
OPENEYE_Name	6-fluoro-~{N}-[[1-[(4-hydroxytetrahydropyran-4-yl)methyl]piperidin-1-ium-4-yl]methyl]-3,3-dimethyl-2-oxo-indoline-1-carboxamide
SMILES	c1cc(cc2c1C(C(=O)N2C(=O)NCC3CC[NH+](CC3)CC4(CCOCC4)O)(C)C)F
Canonical_SMILES	O=C(N1C(=O)C(c2c1cc(F)cc2)(C)C)NC[C@@H]1CC[N@H+](CC1)CC1(O)CCOCC1
InChI	1/C23H32FN3O4/c1-22(2)18-4-3-17(24)13-19(18)27(20(22)28)21(29)25-14-16-5-9-26(10-6-16)15-23(30)7-11-31-12-8-23/h3-4,13,16,30H,5-12,14-15H2,1-2H3,(H,25,29)/p+1/fC23H33FN3O4/h25-26H/q+1
InChI_3D	1S/C23H32FN3O4/c1-22(2)18-4-3-17(24)13-19(18)27(20(22)28)21(29)25-14-16-5-9-26(10-6-16)15-23(30)7-11-31-12-8-23/h3-4,13,16,30H,5-12,14-15H2,1-2H3,(H,25,29)/p+1
AuxInfo	1/1/N:20,21,2,1,9,10,11,12,13,14,15,16,3,22,23,17,6,4,5,7,8,18,19,31,26,25,24,27,28,30,29/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;;;s9;s10;s11;s12;s9s10;s4s7;s11s12;s18;s18;s17;s19;s5s7s8;s13s14s23;s8s22;d7;d8;s15s16;s19;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s30;s25;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;3.0028,2.268,0;3.1446,6.6258,0;4.0655,5.1553,0;6.8425,9.5568,0;5.9173,11.0246,0;3.9966,7.1593,0;4.9174,5.6888,0;7.6929,10.0928,0;6.7677,11.5606,0;3.1834,5.6265,0;2.6938,-.3125,0;5.959,10.0254,0;4.2093,-1.1876,0;2.287,-1.226,0;2.6427,3.9622,0;5.4232,8.3595,0;2.6938,1.3169,0;4.8873,6.6935,0;2.3337,3.0111,0;4.2858,.5024,0;3.9809,2.4759,0;7.6598,11.0974,0;4.2249,10.2605,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;2.6559,6.5204,0;2.9564,7.089,0;4.4001,4.7838,0;3.7573,4.7616,0;6.5354,9.1622,0;7.1782,9.1862,0;5.7278,11.4872,0;5.4289,10.9178,0;3.6609,7.5299,0;4.3025,7.5548,0;5.4068,5.7914,0;5.1043,5.2251,0;7.8811,9.6296,0;8.1819,10.1968,0;7.0724,11.957,0;6.431,11.9302,0;2.6882,5.6951,0;4.4593,-.7546,0;3.9593,-1.6206,0;4.6423,-1.4376,0;2.7438,-1.4294,0;1.8302,-1.0226,0;2.0836,-1.6828,0;3.1182,3.8077,0;2.1671,4.1167,0;5.8992,8.2064,0;4.9472,8.5126,0;1.8446,2.9071,0;4.0353,10.7232,0;5.3824,6.6235,0;
Duplicates	DB12949_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12949_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12949_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12949_p7.sdf