CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191086_p0 (2533365)

Formula C₂₃H₂₄FN₃O₃

MW 409.46

InChIKey AMGDDOFAUCHRQC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.1177

PSA 77.59

MR 116.756

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.434

PM7_Total_Energy_ev -5056.32596

PM7_Electronic_Energy_ev -39209.12699

PM7_Dipole_Debye 2.64994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.168

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 432.35

PM7_COSMO_Volue_cubic_ang 481.12

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 8.168

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -4.211

PM7_Electronigativity_ev 4.211

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 2.2406521354561537

OPENEYE_Name 2-[3-fluoro-4-[[(1~{R})-4-(5-methyl-1~{H}-indol-3-yl)-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]phenoxy]ethanehydroxamic acid

SMILES c1cc2c(cc1C)c(c[nH]2)C3=CCN(CC3)Cc4ccc(cc4F)OCC(=O)NO

Canonical_SMILES ONC(=O)COc1ccc(c(c1)F)CN1CCC(=CC1)c1c[nH]c2c1cc(C)cc2

InChI 1/C23H24FN3O3/c1-15-2-5-22-19(10-15)20(12-25-22)16-6-8-27(9-7-16)13-17-3-4-18(11-21(17)24)30-14-23(28)26-29/h2-6,10-12,25,29H,7-9,13-14H2,1H3,(H,26,28)/f/h26H

InChI_3D 1S/C23H24FN3O3/c1-15-2-5-22-19(10-15)20(12-25-22)16-6-8-27(9-7-16)13-17-3-4-18(11-21(17)24)30-14-23(28)26-29/h2-6,10-12,25,29H,7-9,13-14H2,1H3,(H,26,28)

AuxInfo 1/1/N:21,1,2,4,3,15,19,18,20,5,6,7,22,23,10,16,11,13,8,9,14,12,17,30,24,26,25,27,28,29/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;d7s8;s1d5;s2;s3d8;s4d6;s6d11;;s9d15;;s15;s16;s19;s10;s11;s17;s7s12;s18s20s22;s17;d17;s26;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s15;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s28;/rC:0,1.0058,0;3.567,-5.8227,0;.868,1.5138,0;3.876,-6.7739,0;.868,-.4978,0;5.5277,-6.2426,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;4.2419,-5.0777,0;1.736,1.0058,0;4.8529,-6.9875,0;5.2256,-5.2839,0;3.9815,-1.4687,0;3.0028,-1.2636,0;7.1121,-8.3645,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;-.8653,-.5013,0;3.9329,-4.1267,0;6.1349,-8.1522,0;2.6938,1.3169,0;3.6239,-3.1756,0;7.7845,-7.6243,0;7.4169,-9.3169,0;8.7617,-7.8366,0;5.1577,-7.94,0;5.897,-4.5427,0;-.4337,1.2545,0;3.0781,-5.718,0;.868,2.0138,0;3.5403,-7.1444,0;.8677,-.9978,0;6.0162,-6.3494,0;3.7858,.5023,0;4.3156,-1.0967,0;4.7331,-2.1891,0;4.6015,-2.8175,0;1.8897,-2.239,0;2.0244,-1.6101,0;2.6226,-3.4604,0;2.1467,-3.0294,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;3.4574,-4.2812,0;4.4084,-3.9722,0;6.0287,-8.6408,0;6.241,-7.6636,0;2.8483,1.7924,0;7.6321,-7.1481,0;9.098,-7.4665,0;

Duplicates CHEMBL5191086_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191086_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191086_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191086_p0.sdf

Formula	C₂₃H₂₄FN₃O₃
MW	409.46
InChIKey	AMGDDOFAUCHRQC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.1177
PSA	77.59
MR	116.756
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.434
PM7_Total_Energy_ev	-5056.32596
PM7_Electronic_Energy_ev	-39209.12699
PM7_Dipole_Debye	2.64994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.168
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	432.35
PM7_COSMO_Volue_cubic_ang	481.12
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	8.168
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-4.211
PM7_Electronigativity_ev	4.211
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	2.2406521354561537
OPENEYE_Name	2-[3-fluoro-4-[[(1~{R})-4-(5-methyl-1~{H}-indol-3-yl)-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]phenoxy]ethanehydroxamic acid
SMILES	c1cc2c(cc1C)c(c[nH]2)C3=CCN(CC3)Cc4ccc(cc4F)OCC(=O)NO
Canonical_SMILES	ONC(=O)COc1ccc(c(c1)F)CN1CCC(=CC1)c1c[nH]c2c1cc(C)cc2
InChI	1/C23H24FN3O3/c1-15-2-5-22-19(10-15)20(12-25-22)16-6-8-27(9-7-16)13-17-3-4-18(11-21(17)24)30-14-23(28)26-29/h2-6,10-12,25,29H,7-9,13-14H2,1H3,(H,26,28)/f/h26H
InChI_3D	1S/C23H24FN3O3/c1-15-2-5-22-19(10-15)20(12-25-22)16-6-8-27(9-7-16)13-17-3-4-18(11-21(17)24)30-14-23(28)26-29/h2-6,10-12,25,29H,7-9,13-14H2,1H3,(H,26,28)
AuxInfo	1/1/N:21,1,2,4,3,15,19,18,20,5,6,7,22,23,10,16,11,13,8,9,14,12,17,30,24,26,25,27,28,29/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;d7s8;s1d5;s2;s3d8;s4d6;s6d11;;s9d15;;s15;s16;s19;s10;s11;s17;s7s12;s18s20s22;s17;d17;s26;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s15;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s28;/rC:0,1.0058,0;3.567,-5.8227,0;.868,1.5138,0;3.876,-6.7739,0;.868,-.4978,0;5.5277,-6.2426,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;4.2419,-5.0777,0;1.736,1.0058,0;4.8529,-6.9875,0;5.2256,-5.2839,0;3.9815,-1.4687,0;3.0028,-1.2636,0;7.1121,-8.3645,0;4.2921,-2.4247,0;2.3314,-2.0048,0;2.642,-2.9608,0;-.8653,-.5013,0;3.9329,-4.1267,0;6.1349,-8.1522,0;2.6938,1.3169,0;3.6239,-3.1756,0;7.7845,-7.6243,0;7.4169,-9.3169,0;8.7617,-7.8366,0;5.1577,-7.94,0;5.897,-4.5427,0;-.4337,1.2545,0;3.0781,-5.718,0;.868,2.0138,0;3.5403,-7.1444,0;.8677,-.9978,0;6.0162,-6.3494,0;3.7858,.5023,0;4.3156,-1.0967,0;4.7331,-2.1891,0;4.6015,-2.8175,0;1.8897,-2.239,0;2.0244,-1.6101,0;2.6226,-3.4604,0;2.1467,-3.0294,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;3.4574,-4.2812,0;4.4084,-3.9722,0;6.0287,-8.6408,0;6.241,-7.6636,0;2.8483,1.7924,0;7.6321,-7.1481,0;9.098,-7.4665,0;
Duplicates	CHEMBL5191086_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191086_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191086_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191086_p0.sdf