CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185297_p0 (2527071)

Formula C₁₉H₂₀FN₃O₃

MW 357.39

InChIKey XKIAQVQAMMVHRV-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 2.68

logP 3.3053

PSA 86.38

MR 95.1556

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.08364

PM7_Total_Energy_ev -4511.20646

PM7_Electronic_Energy_ev -31131.60133

PM7_Dipole_Debye 4.01658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 390.25

PM7_COSMO_Volue_cubic_ang 416.73

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 2.365934450468211

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

SMILES c1ccc2c(c1)c(c[nH]2)CCNCc3ccc(cc3F)OCC(=O)NO

Canonical_SMILES ONC(=O)COc1ccc(c(c1)F)CNCCc1c[nH]c2c1cccc2

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

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

AuxInfo 1/1/N:1,2,3,5,4,6,16,19,7,17,8,18,11,10,13,9,14,12,15,26,22,20,21,23,24,25/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;d8s9;d5s9;s6d7;s7d10;;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;1.2998,-4.44,0;.868,1.5138,0;.6305,-5.1831,0;1.9166,-6.3479,0;3.2858,.5023,0;1.736,-.0012,0;2.2824,-4.6519,0;2.6938,-.3125,0;1.736,1.0058,0;.934,-6.136,0;2.5958,-5.607,0;.8711,-8.781,0;3.0028,-1.2636,0;2.9515,-3.9088,0;.5663,-7.8286,0;3.3117,-2.2146,0;2.6938,1.3169,0;1.8483,-8.9933,0;3.6207,-3.1657,0;.1987,-9.5212,0;2.1531,-9.9457,0;.2615,-6.8762,0;3.5733,-5.8178,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.146,-3.9642,0;.868,2.0138,0;.1418,-5.0777,0;2.0682,-6.8244,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.58,-3.5742,0;3.3231,-4.2434,0;.0901,-7.981,0;1.0425,-7.6762,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;2.1845,-8.6232,0;4.1098,-3.2697,0;2.6417,-10.0518,0;

Duplicates CHEMBL5185297_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185297_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185297_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185297_p0.sdf

Formula	C₁₉H₂₀FN₃O₃
MW	357.39
InChIKey	XKIAQVQAMMVHRV-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	2.68
logP	3.3053
PSA	86.38
MR	95.1556
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.08364
PM7_Total_Energy_ev	-4511.20646
PM7_Electronic_Energy_ev	-31131.60133
PM7_Dipole_Debye	4.01658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	390.25
PM7_COSMO_Volue_cubic_ang	416.73
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	2.365934450468211
OPENEYE_Name	2-[3-fluoro-4-[[2-(1~{H}-indol-3-yl)ethylamino]methyl]phenoxy]ethanehydroxamic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CCNCc3ccc(cc3F)OCC(=O)NO
Canonical_SMILES	ONC(=O)COc1ccc(c(c1)F)CNCCc1c[nH]c2c1cccc2
InChI	1/C19H20FN3O3/c20-17-9-15(26-12-19(24)23-25)6-5-14(17)10-21-8-7-13-11-22-18-4-2-1-3-16(13)18/h1-6,9,11,21-22,25H,7-8,10,12H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H20FN3O3/c20-17-9-15(26-12-19(24)23-25)6-5-14(17)10-21-8-7-13-11-22-18-4-2-1-3-16(13)18/h1-6,9,11,21-22,25H,7-8,10,12H2,(H,23,24)
AuxInfo	1/1/N:1,2,3,5,4,6,16,19,7,17,8,18,11,10,13,9,14,12,15,26,22,20,21,23,24,25/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;d8s9;d5s9;s6d7;s7d10;;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;1.2998,-4.44,0;.868,1.5138,0;.6305,-5.1831,0;1.9166,-6.3479,0;3.2858,.5023,0;1.736,-.0012,0;2.2824,-4.6519,0;2.6938,-.3125,0;1.736,1.0058,0;.934,-6.136,0;2.5958,-5.607,0;.8711,-8.781,0;3.0028,-1.2636,0;2.9515,-3.9088,0;.5663,-7.8286,0;3.3117,-2.2146,0;2.6938,1.3169,0;1.8483,-8.9933,0;3.6207,-3.1657,0;.1987,-9.5212,0;2.1531,-9.9457,0;.2615,-6.8762,0;3.5733,-5.8178,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;1.146,-3.9642,0;.868,2.0138,0;.1418,-5.0777,0;2.0682,-6.8244,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.58,-3.5742,0;3.3231,-4.2434,0;.0901,-7.981,0;1.0425,-7.6762,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;2.1845,-8.6232,0;4.1098,-3.2697,0;2.6417,-10.0518,0;
Duplicates	CHEMBL5185297_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185297_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185297_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185297_p0.sdf