CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109426_t0 (10126)

Formula C₁₆H₁₅N₃O

MW 265.31

InChIKey LTDFKCABXGGGIE-HCKMINDGNA-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 2.66

logP 3.8871

PSA 49.94

MR 78.8964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.1241

PM7_Total_Energy_ev -3019.99783

PM7_Electronic_Energy_ev -19915.15389

PM7_Dipole_Debye 7.81799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.73

PM7_LUMO_Energy_ev 0.272

PM7_COSMO_Area_square_ang 302.59

PM7_COSMO_Volue_cubic_ang 320.47

PM7_Electron_Affinity_ev -0.272

PM7_Ionization_Energy_ev 7.73

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -3.729

PM7_Electronigativity_ev 3.729

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 1.7377456885778555

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

SMILES c1ccc(cc1)Oc2ccc(cc2)NCc3c[nH]cn3

Canonical_SMILES c1ccc(cc1)Oc1ccc(cc1)NCc1nc[nH]c1

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/h17H

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;d11s15;s10s11;s12s16;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s18;s19;/rC:-6.384,1.2934,0;-5.3893,1.1905,0;-6.9752,.4869,0;-2.4521,-3.2725,0;-2.2685,-1.5472,0;-4.9817,.2716,0;-6.5676,-.4319,0;-3.4517,-3.1661,0;-3.268,-1.4408,0;;1.6196,0,0;-1.8656,-2.4625,0;-5.5688,-.5442,0;-3.8647,-2.2497,0;.3065,-.9519,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-.8712,-2.5684,0;-4.8591,-2.1439,0;-6.5868,1.7505,0;-5.0955,1.595,0;-7.4724,.5405,0;-2.2487,-3.7292,0;-1.9735,-1.1435,0;-4.4843,.2202,0;-6.8632,-.8352,0;-3.7449,-3.5711,0;-3.4694,-.9832,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;.8064,1.0907,0;-.6685,-3.0254,0;

Duplicates CHEMBL109426_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109426_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109426_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109426_t0.sdf

Formula	C₁₆H₁₅N₃O
MW	265.31
InChIKey	LTDFKCABXGGGIE-HCKMINDGNA-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	2.66
logP	3.8871
PSA	49.94
MR	78.8964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.1241
PM7_Total_Energy_ev	-3019.99783
PM7_Electronic_Energy_ev	-19915.15389
PM7_Dipole_Debye	7.81799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.73
PM7_LUMO_Energy_ev	0.272
PM7_COSMO_Area_square_ang	302.59
PM7_COSMO_Volue_cubic_ang	320.47
PM7_Electron_Affinity_ev	-0.272
PM7_Ionization_Energy_ev	7.73
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-3.729
PM7_Electronigativity_ev	3.729
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	1.7377456885778555
OPENEYE_Name	~{N}-(1~{H}-imidazol-4-ylmethyl)-4-phenoxy-aniline
SMILES	c1ccc(cc1)Oc2ccc(cc2)NCc3c[nH]cn3
Canonical_SMILES	c1ccc(cc1)Oc1ccc(cc1)NCc1nc[nH]c1
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/h17H
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;d11s15;s10s11;s12s16;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s18;s19;/rC:-6.384,1.2934,0;-5.3893,1.1905,0;-6.9752,.4869,0;-2.4521,-3.2725,0;-2.2685,-1.5472,0;-4.9817,.2716,0;-6.5676,-.4319,0;-3.4517,-3.1661,0;-3.268,-1.4408,0;;1.6196,0,0;-1.8656,-2.4625,0;-5.5688,-.5442,0;-3.8647,-2.2497,0;.3065,-.9519,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-.8712,-2.5684,0;-4.8591,-2.1439,0;-6.5868,1.7505,0;-5.0955,1.595,0;-7.4724,.5405,0;-2.2487,-3.7292,0;-1.9735,-1.1435,0;-4.4843,.2202,0;-6.8632,-.8352,0;-3.7449,-3.5711,0;-3.4694,-.9832,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;.8064,1.0907,0;-.6685,-3.0254,0;
Duplicates	CHEMBL109426_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109426_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109426_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109426_t0.sdf