CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109426_t1 (10127)

Formula C₁₆H₁₅N₃O

MW 265.31

InChIKey LTDFKCABXGGGIE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.8871

PSA 49.94

MR 78.8964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.49852

PM7_Total_Energy_ev -3020.03219

PM7_Electronic_Energy_ev -19973.18012

PM7_Dipole_Debye 1.49888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.235

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 303.62

PM7_COSMO_Volue_cubic_ang 323.61

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 8.235

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -4.1165

PM7_Electronigativity_ev 4.1165

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 2.0572504856136944

OPENEYE_Name ~{N}-(1~{H}-imidazol-5-ylmethyl)-4-phenoxy-aniline

SMILES c1ccc(cc1)Oc2ccc(cc2)NCc3cnc[nH]3

Canonical_SMILES c1ccc(cc1)Oc1ccc(cc1)NCc1[nH]cnc1

InChI 1/C16H15N3O/c1-2-4-15(5-3-1)20-16-8-6-13(7-9-16)18-11-14-10-17-12-19-14/h1-10,12,18H,11H2,(H,17,19)/f/h19H

InChI_3D 1S/C16H15N3O/c1-2-4-15(5-3-1)20-16-8-6-13(7-9-16)18-11-14-10-17-12-19-14/h1-10,12,18H,11H2,(H,17,19)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,10,16,11,12,15,13,14,18,19,17,20/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;d10;s15;s11s15;s10d11;s12s16;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s19;/rC:-.2506,8.0089,0;-.0395,7.0314,0;-1.2009,8.3203,0;-3.3692,2.8532,0;-1.6723,3.2145,0;-.7862,6.3585,0;-1.9477,7.6474,0;-3.5786,3.8363,0;-1.8817,4.1977,0;;1.3131,.9519,0;-2.4171,2.5473,0;-1.7441,6.6631,0;-2.8359,4.5136,0;-.3065,.9519,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-2.2089,1.5692,0;-3.0442,5.4916,0;.1208,8.3436,0;.4363,6.8778,0;-1.3044,8.8095,0;-3.7402,2.5179,0;-1.1969,3.0595,0;-.6807,5.8698,0;-2.4228,7.8032,0;-4.0546,3.9892,0;-1.5092,4.5313,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;.4999,2.0426,0;-2.5803,1.2345,0;

Duplicates CHEMBL109426_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109426_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109426_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109426_t1.sdf

Formula	C₁₆H₁₅N₃O
MW	265.31
InChIKey	LTDFKCABXGGGIE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.8871
PSA	49.94
MR	78.8964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.49852
PM7_Total_Energy_ev	-3020.03219
PM7_Electronic_Energy_ev	-19973.18012
PM7_Dipole_Debye	1.49888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.235
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	303.62
PM7_COSMO_Volue_cubic_ang	323.61
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	8.235
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-4.1165
PM7_Electronigativity_ev	4.1165
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	2.0572504856136944
OPENEYE_Name	~{N}-(1~{H}-imidazol-5-ylmethyl)-4-phenoxy-aniline
SMILES	c1ccc(cc1)Oc2ccc(cc2)NCc3cnc[nH]3
Canonical_SMILES	c1ccc(cc1)Oc1ccc(cc1)NCc1[nH]cnc1
InChI	1/C16H15N3O/c1-2-4-15(5-3-1)20-16-8-6-13(7-9-16)18-11-14-10-17-12-19-14/h1-10,12,18H,11H2,(H,17,19)/f/h19H
InChI_3D	1S/C16H15N3O/c1-2-4-15(5-3-1)20-16-8-6-13(7-9-16)18-11-14-10-17-12-19-14/h1-10,12,18H,11H2,(H,17,19)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,10,16,11,12,15,13,14,18,19,17,20/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;d10;s15;s11s15;s10d11;s12s16;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s19;/rC:-.2506,8.0089,0;-.0395,7.0314,0;-1.2009,8.3203,0;-3.3692,2.8532,0;-1.6723,3.2145,0;-.7862,6.3585,0;-1.9477,7.6474,0;-3.5786,3.8363,0;-1.8817,4.1977,0;;1.3131,.9519,0;-2.4171,2.5473,0;-1.7441,6.6631,0;-2.8359,4.5136,0;-.3065,.9519,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-2.2089,1.5692,0;-3.0442,5.4916,0;.1208,8.3436,0;.4363,6.8778,0;-1.3044,8.8095,0;-3.7402,2.5179,0;-1.1969,3.0595,0;-.6807,5.8698,0;-2.4228,7.8032,0;-4.0546,3.9892,0;-1.5092,4.5313,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;.4999,2.0426,0;-2.5803,1.2345,0;
Duplicates	CHEMBL109426_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109426_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109426_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109426_t1.sdf