CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192902_p0 (2535348)

Formula C₁₉H₂₀FN₃O₃

MW 357.39

InChIKey FHIGIAGAMHTFIJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.3053

PSA 86.38

MR 95.1556

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.46834

PM7_Total_Energy_ev -4511.13815

PM7_Electronic_Energy_ev -31069.95161

PM7_Dipole_Debye 6.87458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 390.99

PM7_COSMO_Volue_cubic_ang 417.18

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -4.4075

PM7_Electronigativity_ev 4.4075

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 2.376857488070476

OPENEYE_Name 2-[2-fluoro-4-[[2-(1~{H}-indol-3-yl)ethylamino]methyl]phenoxy]ethanehydroxamic acid

SMILES c1ccc2c(c1)c(c[nH]2)CCNCc3ccc(c(c3)F)OCC(=O)NO

Canonical_SMILES ONC(=O)COc1ccc(cc1F)CNCCc1c[nH]c2c1cccc2

InChI 1/C19H20FN3O3/c20-16-9-13(5-6-18(16)26-12-19(24)23-25)10-21-8-7-14-11-22-17-4-2-1-3-15(14)17/h1-6,9,11,21-22,25H,7-8,10,12H2,(H,23,24)/f/h23H

InChI_3D 1S/C19H20FN3O3/c20-16-9-13(5-6-18(16)26-12-19(24)23-25)10-21-8-7-14-11-22-17-4-2-1-3-15(14)17/h1-6,9,11,21-22,25H,7-8,10,12H2,(H,23,24)

AuxInfo 1/1/N:1,2,3,5,4,6,16,19,7,17,8,18,10,11,9,14,12,13,15,26,22,20,21,23,24,25/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;;s11;s10;s15;s16;s8s12;s15;s17s19;d15;s21;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;/rC:;0,1.0058,0;.868,-.4978,0;2.59,-5.6035,0;.868,1.5138,0;1.924,-6.3495,0;1.2988,-4.4443,0;3.2858,.5023,0;1.736,-.0012,0;2.2824,-4.6519,0;2.6938,-.3125,0;1.736,1.0058,0;.9405,-6.1419,0;.6229,-5.1883,0;.9009,-8.7874,0;3.0028,-1.2636,0;2.9515,-3.9088,0;.5878,-7.8377,0;3.3117,-2.2146,0;2.6938,1.3169,0;1.88,-8.991,0;3.6207,-3.1657,0;.235,-9.5334,0;2.1931,-9.9407,0;.2746,-6.888,0;-.3555,-4.9817,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.0792,-5.7068,0;.868,2.0138,0;2.0799,-6.8246,0;1.1451,-3.9686,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.58,-3.5742,0;3.3231,-4.2434,0;.1129,-7.9942,0;1.0626,-7.6811,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;2.2129,-8.618,0;4.1098,-3.2697,0;2.6826,-10.0426,0;

Duplicates CHEMBL5192902_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192902_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192902_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192902_p0.sdf

Formula	C₁₉H₂₀FN₃O₃
MW	357.39
InChIKey	FHIGIAGAMHTFIJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.3053
PSA	86.38
MR	95.1556
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.46834
PM7_Total_Energy_ev	-4511.13815
PM7_Electronic_Energy_ev	-31069.95161
PM7_Dipole_Debye	6.87458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	390.99
PM7_COSMO_Volue_cubic_ang	417.18
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-4.4075
PM7_Electronigativity_ev	4.4075
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	2.376857488070476
OPENEYE_Name	2-[2-fluoro-4-[[2-(1~{H}-indol-3-yl)ethylamino]methyl]phenoxy]ethanehydroxamic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CCNCc3ccc(c(c3)F)OCC(=O)NO
Canonical_SMILES	ONC(=O)COc1ccc(cc1F)CNCCc1c[nH]c2c1cccc2
InChI	1/C19H20FN3O3/c20-16-9-13(5-6-18(16)26-12-19(24)23-25)10-21-8-7-14-11-22-17-4-2-1-3-15(14)17/h1-6,9,11,21-22,25H,7-8,10,12H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H20FN3O3/c20-16-9-13(5-6-18(16)26-12-19(24)23-25)10-21-8-7-14-11-22-17-4-2-1-3-15(14)17/h1-6,9,11,21-22,25H,7-8,10,12H2,(H,23,24)
AuxInfo	1/1/N:1,2,3,5,4,6,16,19,7,17,8,18,10,11,9,14,12,13,15,26,22,20,21,23,24,25/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d8s9;d5s9;s6;s7d13;;s11;s10;s15;s16;s8s12;s15;s17s19;d15;s21;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;/rC:;0,1.0058,0;.868,-.4978,0;2.59,-5.6035,0;.868,1.5138,0;1.924,-6.3495,0;1.2988,-4.4443,0;3.2858,.5023,0;1.736,-.0012,0;2.2824,-4.6519,0;2.6938,-.3125,0;1.736,1.0058,0;.9405,-6.1419,0;.6229,-5.1883,0;.9009,-8.7874,0;3.0028,-1.2636,0;2.9515,-3.9088,0;.5878,-7.8377,0;3.3117,-2.2146,0;2.6938,1.3169,0;1.88,-8.991,0;3.6207,-3.1657,0;.235,-9.5334,0;2.1931,-9.9407,0;.2746,-6.888,0;-.3555,-4.9817,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.0792,-5.7068,0;.868,2.0138,0;2.0799,-6.8246,0;1.1451,-3.9686,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.58,-3.5742,0;3.3231,-4.2434,0;.1129,-7.9942,0;1.0626,-7.6811,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;2.2129,-8.618,0;4.1098,-3.2697,0;2.6826,-10.0426,0;
Duplicates	CHEMBL5192902_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192902_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192902_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192902_p0.sdf