CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183773 (98560)

Formula C₁₆H₁₇N₃O₄

MW 315.33

InChIKey IATCZYSHMSZKIO-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 2.2622

PSA 82.04

MR 84.8812

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.04319

PM7_Total_Energy_ev -3931.65846

PM7_Electronic_Energy_ev -26943.40593

PM7_Dipole_Debye 3.41158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 343.54

PM7_COSMO_Volue_cubic_ang 370.04

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 3.171227963525836

OPENEYE_Name ~{N}-[(~{E})-(3,4,5-trimethoxyphenyl)methyleneamino]pyridine-3-carboxamide

SMILES c1cc(cnc1)C(=O)NN=Cc2cc(c(c(c2)OC)OC)OC

Canonical_SMILES COc1cc(/C=N/NC(=O)c2cccnc2)cc(c1OC)OC

InChI 1/C16H17N3O4/c1-21-13-7-11(8-14(22-2)15(13)23-3)9-18-19-16(20)12-5-4-6-17-10-12/h4-10H,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H17N3O4/c1-21-13-7-11(8-14(22-2)15(13)23-3)9-18-19-16(20)12-5-4-6-17-10-12/h4-10H,1-3H3,(H,19,20)/b18-9+

AuxInfo 1/1/N:14,15,16,1,2,5,3,4,12,6,8,7,9,10,11,13,17,18,19,20,21,22,23/E:(1,2)(7,8)(13,14)(21,22)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2d6;d3s4;s3;d4;d9s10;s8;s7;;;;d5s6;w12;s13s18;d13;s9s14;s10s15;s11s16;s1;s2;s3;s4;s5;s6;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/rC:-.8675,.4975,0;;4.3243,-2.5075,0;5.194,-1.0062,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.3287,-1.5075,0;5.1941,-3.0114,0;6.0638,-1.5101,0;6.0683,-2.5152,0;3.4634,-1.0063,0;1.7328,-.0038,0;4.3215,-4.5076,0;6.9276,-.0088,0;6.9321,-4.0165,0;0,2.0104,0;2.5966,-1.505,0;1.7313,-1.0038,0;2.5995,.495,0;5.1897,-4.0114,0;6.9291,-1.0088,0;6.9336,-3.0165,0;-1.3001,.2469,0;0,-.5,0;3.8906,-2.7563,0;5.194,-.5062,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4641,-.5063,0;4.0734,-4.0735,0;4.5696,-4.9417,0;3.8874,-4.7557,0;6.4276,-.0096,0;7.4276,-.0081,0;6.9268,.4912,0;6.4321,-4.0158,0;7.4321,-4.0172,0;6.9314,-4.5165,0;1.298,-1.2531,0;

Duplicates ChEBI183773

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183773.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183773.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183773.sdf

Formula	C₁₆H₁₇N₃O₄
MW	315.33
InChIKey	IATCZYSHMSZKIO-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	2.2622
PSA	82.04
MR	84.8812
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.04319
PM7_Total_Energy_ev	-3931.65846
PM7_Electronic_Energy_ev	-26943.40593
PM7_Dipole_Debye	3.41158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	343.54
PM7_COSMO_Volue_cubic_ang	370.04
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	3.171227963525836
OPENEYE_Name	~{N}-[(~{E})-(3,4,5-trimethoxyphenyl)methyleneamino]pyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)NN=Cc2cc(c(c(c2)OC)OC)OC
Canonical_SMILES	COc1cc(/C=N/NC(=O)c2cccnc2)cc(c1OC)OC
InChI	1/C16H17N3O4/c1-21-13-7-11(8-14(22-2)15(13)23-3)9-18-19-16(20)12-5-4-6-17-10-12/h4-10H,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H17N3O4/c1-21-13-7-11(8-14(22-2)15(13)23-3)9-18-19-16(20)12-5-4-6-17-10-12/h4-10H,1-3H3,(H,19,20)/b18-9+
AuxInfo	1/1/N:14,15,16,1,2,5,3,4,12,6,8,7,9,10,11,13,17,18,19,20,21,22,23/E:(1,2)(7,8)(13,14)(21,22)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2d6;d3s4;s3;d4;d9s10;s8;s7;;;;d5s6;w12;s13s18;d13;s9s14;s10s15;s11s16;s1;s2;s3;s4;s5;s6;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/rC:-.8675,.4975,0;;4.3243,-2.5075,0;5.194,-1.0062,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.3287,-1.5075,0;5.1941,-3.0114,0;6.0638,-1.5101,0;6.0683,-2.5152,0;3.4634,-1.0063,0;1.7328,-.0038,0;4.3215,-4.5076,0;6.9276,-.0088,0;6.9321,-4.0165,0;0,2.0104,0;2.5966,-1.505,0;1.7313,-1.0038,0;2.5995,.495,0;5.1897,-4.0114,0;6.9291,-1.0088,0;6.9336,-3.0165,0;-1.3001,.2469,0;0,-.5,0;3.8906,-2.7563,0;5.194,-.5062,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4641,-.5063,0;4.0734,-4.0735,0;4.5696,-4.9417,0;3.8874,-4.7557,0;6.4276,-.0096,0;7.4276,-.0081,0;6.9268,.4912,0;6.4321,-4.0158,0;7.4321,-4.0172,0;6.9314,-4.5165,0;1.298,-1.2531,0;
Duplicates	ChEBI183773
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183773.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183773.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183773.sdf