CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12949_p0 (10713)

Formula C₂₃H₃₂FN₃O₄

MW 433.52

InChIKey AGMOFKKOVMRGAK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.8068

PSA 82.11

MR 122.033

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.24756

PM7_Total_Energy_ev -5463.62662

PM7_Electronic_Energy_ev -46890.68847

PM7_Dipole_Debye 5.37272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 439.62

PM7_COSMO_Volue_cubic_ang 524.29

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 2.6542882102797978

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

SMILES c1cc(cc2c1C(C(=O)N2C(=O)NCC3CCN(CC3)CC4(CCOCC4)O)(C)C)F

Canonical_SMILES O=C(N1C(=O)C(c2c1cc(F)cc2)(C)C)NCC1CCN(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)/f/h25H

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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.8299,8.9441,0;7.5917,7.2255,0;3.9966,7.1593,0;4.9174,5.6888,0;8.8255,8.8062,0;8.5874,7.0876,0;3.1834,5.6265,0;2.6938,-.3125,0;7.218,8.1531,0;4.2093,-1.1876,0;2.287,-1.226,0;2.6427,3.9622,0;5.7348,7.2243,0;2.6938,1.3169,0;4.8873,6.6935,0;2.3337,3.0111,0;4.2858,.5024,0;3.9809,2.4759,0;9.2094,7.8772,0;6.0432,9.4502,0;-.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;7.3875,9.1771,0;7.983,9.4201,0;7.6097,6.7258,0;7.1027,7.1216,0;3.6609,7.5299,0;4.3025,7.5548,0;5.4068,5.7914,0;5.1043,5.2251,0;8.8061,9.3058,0;9.314,8.913,0;9.0284,6.852,0;8.4329,6.612,0;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;6.0002,6.8005,0;5.4695,7.648,0;1.8446,2.9071,0;5.5545,9.3448,0;

Duplicates DB12949_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12949_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12949_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12949_p0.sdf

Formula	C₂₃H₃₂FN₃O₄
MW	433.52
InChIKey	AGMOFKKOVMRGAK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.8068
PSA	82.11
MR	122.033
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.24756
PM7_Total_Energy_ev	-5463.62662
PM7_Electronic_Energy_ev	-46890.68847
PM7_Dipole_Debye	5.37272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	439.62
PM7_COSMO_Volue_cubic_ang	524.29
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	2.6542882102797978
OPENEYE_Name	6-fluoro-~{N}-[[1-[(4-hydroxytetrahydropyran-4-yl)methyl]-4-piperidyl]methyl]-3,3-dimethyl-2-oxo-indoline-1-carboxamide
SMILES	c1cc(cc2c1C(C(=O)N2C(=O)NCC3CCN(CC3)CC4(CCOCC4)O)(C)C)F
Canonical_SMILES	O=C(N1C(=O)C(c2c1cc(F)cc2)(C)C)NCC1CCN(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)/f/h25H
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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.8299,8.9441,0;7.5917,7.2255,0;3.9966,7.1593,0;4.9174,5.6888,0;8.8255,8.8062,0;8.5874,7.0876,0;3.1834,5.6265,0;2.6938,-.3125,0;7.218,8.1531,0;4.2093,-1.1876,0;2.287,-1.226,0;2.6427,3.9622,0;5.7348,7.2243,0;2.6938,1.3169,0;4.8873,6.6935,0;2.3337,3.0111,0;4.2858,.5024,0;3.9809,2.4759,0;9.2094,7.8772,0;6.0432,9.4502,0;-.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;7.3875,9.1771,0;7.983,9.4201,0;7.6097,6.7258,0;7.1027,7.1216,0;3.6609,7.5299,0;4.3025,7.5548,0;5.4068,5.7914,0;5.1043,5.2251,0;8.8061,9.3058,0;9.314,8.913,0;9.0284,6.852,0;8.4329,6.612,0;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;6.0002,6.8005,0;5.4695,7.648,0;1.8446,2.9071,0;5.5545,9.3448,0;
Duplicates	DB12949_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12949_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12949_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12949_p0.sdf