CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183710 (98493)

Formula C₁₄H₁₅N₃O

MW 241.29

InChIKey GZOSEFWBJDRETN-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.6084

PSA 68.01

MR 70.9316

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.57747

PM7_Total_Energy_ev -2776.11154

PM7_Electronic_Energy_ev -18310.69706

PM7_Dipole_Debye 3.99216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 275.53

PM7_COSMO_Volue_cubic_ang 296.89

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -4.4295

PM7_Electronigativity_ev 4.4295

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 2.4658125235641575

OPENEYE_Name 2-amino-~{N}-[2-(2-pyridyl)ethyl]benzamide

SMILES c1ccc(c(c1)C(=O)NCCc2ccccn2)N

Canonical_SMILES O=C(c1ccccc1N)NCCc1ccccn1

InChI 1/C14H15N3O/c15-13-7-2-1-6-12(13)14(18)17-10-8-11-5-3-4-9-16-11/h1-7,9H,8,10,15H2,(H,17,18)/f/h17H

InChI_3D 1S/C14H15N3O/c15-13-7-2-1-6-12(13)14(18)17-10-8-11-5-3-4-9-16-11/h1-7,9H,8,10,15H2,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,7,5,6,13,8,14,11,9,10,12,16,15,17,18/F:m/rA:33nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;s11;s13;d8s11;s10;s12s14;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s16;s16;s17;/rC:6.0755,4.4822,0;6.0843,5.4821,0;;-.8675,.4975,0;5.208,3.9847,0;5.2168,5.9899,0;.8675,.4975,0;-.8675,1.5027,0;4.3404,4.4925,0;4.3404,5.4976,0;.8675,1.5027,0;3.4729,3.995,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.4774,6.0027,0;3.47,2.995,0;2.6084,4.4976,0;6.5071,4.2296,0;6.5192,5.729,0;0,-.5,0;-1.3001,.2469,0;5.2058,3.4847,0;5.2212,6.4899,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4803,6.5027,0;3.0429,5.7553,0;3.9023,2.7438,0;

Duplicates ChEBI183710

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183710.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183710.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183710.sdf

Formula	C₁₄H₁₅N₃O
MW	241.29
InChIKey	GZOSEFWBJDRETN-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.6084
PSA	68.01
MR	70.9316
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.57747
PM7_Total_Energy_ev	-2776.11154
PM7_Electronic_Energy_ev	-18310.69706
PM7_Dipole_Debye	3.99216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	275.53
PM7_COSMO_Volue_cubic_ang	296.89
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-4.4295
PM7_Electronigativity_ev	4.4295
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	2.4658125235641575
OPENEYE_Name	2-amino-~{N}-[2-(2-pyridyl)ethyl]benzamide
SMILES	c1ccc(c(c1)C(=O)NCCc2ccccn2)N
Canonical_SMILES	O=C(c1ccccc1N)NCCc1ccccn1
InChI	1/C14H15N3O/c15-13-7-2-1-6-12(13)14(18)17-10-8-11-5-3-4-9-16-11/h1-7,9H,8,10,15H2,(H,17,18)/f/h17H
InChI_3D	1S/C14H15N3O/c15-13-7-2-1-6-12(13)14(18)17-10-8-11-5-3-4-9-16-11/h1-7,9H,8,10,15H2,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,7,5,6,13,8,14,11,9,10,12,16,15,17,18/F:m/rA:33nCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;s9;s11;s13;d8s11;s10;s12s14;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s16;s16;s17;/rC:6.0755,4.4822,0;6.0843,5.4821,0;;-.8675,.4975,0;5.208,3.9847,0;5.2168,5.9899,0;.8675,.4975,0;-.8675,1.5027,0;4.3404,4.4925,0;4.3404,5.4976,0;.8675,1.5027,0;3.4729,3.995,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.4774,6.0027,0;3.47,2.995,0;2.6084,4.4976,0;6.5071,4.2296,0;6.5192,5.729,0;0,-.5,0;-1.3001,.2469,0;5.2058,3.4847,0;5.2212,6.4899,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4803,6.5027,0;3.0429,5.7553,0;3.9023,2.7438,0;
Duplicates	ChEBI183710
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183710.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183710.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183710.sdf