CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183697 (98479)

Formula C₁₀H₁₀N₂O₃

MW 206.2

InChIKey HMJYNRJQALRSFU-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 0.7295

PSA 79.29

MR 52.7305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.90107

PM7_Total_Energy_ev -2621.22412

PM7_Electronic_Energy_ev -14007.04417

PM7_Dipole_Debye 2.83867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.248

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 238.08

PM7_COSMO_Volue_cubic_ang 241.82

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 10.248

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -5.7405

PM7_Electronigativity_ev 5.7405

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 3.6553899334442597

OPENEYE_Name (~{E})-4-oxo-4-(4-pyridylmethylamino)but-2-enoic acid

SMILES c1cnccc1CNC(=O)C=CC(=O)O

Canonical_SMILES O=C(/C=C/C(=O)O)NCc1ccncc1

InChI 1/C10H10N2O3/c13-9(1-2-10(14)15)12-7-8-3-5-11-6-4-8/h1-6H,7H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C10H10N2O3/c13-9(1-2-10(14)15)12-7-8-3-5-11-6-4-8/h1-6H,7H2,(H,12,13)(H,14,15)/b2-1+

AuxInfo 1/1/N:6,7,1,2,3,4,10,5,8,9,11,12,13,14,15/E:(3,4)(5,6)(14,15)/F:6,7,1,2,3,4,10,5,8,9,11,12,13,15,14/E:(3,4)(5,6)/rA:25nCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;s2;s1d2;;w6;s6;s7;s5;s3d4;s8s10;d8;d9;s9;s1;s2;s3;s4;s6;s7;s10;s10;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,-3.5,0;-1.7321,-4,0;-.866,-2.5,0;-1.7321,-5,0;0,-1,0;0,2.0104,0;0,-2,0;-1.7321,-2,0;-.866,-5.5,0;-2.5981,-5.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-3.75,0;-2.1651,-3.75,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;-2.5981,-6,0;

Duplicates ChEBI183697

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183697.sdf

Formula	C₁₀H₁₀N₂O₃
MW	206.2
InChIKey	HMJYNRJQALRSFU-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	0.7295
PSA	79.29
MR	52.7305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.90107
PM7_Total_Energy_ev	-2621.22412
PM7_Electronic_Energy_ev	-14007.04417
PM7_Dipole_Debye	2.83867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.248
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	238.08
PM7_COSMO_Volue_cubic_ang	241.82
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	10.248
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-5.7405
PM7_Electronigativity_ev	5.7405
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	3.6553899334442597
OPENEYE_Name	(~{E})-4-oxo-4-(4-pyridylmethylamino)but-2-enoic acid
SMILES	c1cnccc1CNC(=O)C=CC(=O)O
Canonical_SMILES	O=C(/C=C/C(=O)O)NCc1ccncc1
InChI	1/C10H10N2O3/c13-9(1-2-10(14)15)12-7-8-3-5-11-6-4-8/h1-6H,7H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C10H10N2O3/c13-9(1-2-10(14)15)12-7-8-3-5-11-6-4-8/h1-6H,7H2,(H,12,13)(H,14,15)/b2-1+
AuxInfo	1/1/N:6,7,1,2,3,4,10,5,8,9,11,12,13,14,15/E:(3,4)(5,6)(14,15)/F:6,7,1,2,3,4,10,5,8,9,11,12,13,15,14/E:(3,4)(5,6)/rA:25nCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d1;s2;s1d2;;w6;s6;s7;s5;s3d4;s8s10;d8;d9;s9;s1;s2;s3;s4;s6;s7;s10;s10;s12;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,-3.5,0;-1.7321,-4,0;-.866,-2.5,0;-1.7321,-5,0;0,-1,0;0,2.0104,0;0,-2,0;-1.7321,-2,0;-.866,-5.5,0;-2.5981,-5.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-3.75,0;-2.1651,-3.75,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;-2.5981,-6,0;
Duplicates	ChEBI183697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183697.sdf