CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195314_p0 (108448)

Formula C₁₆H₁₄N₂O₃

MW 282.3

InChIKey NPALYBYZIAGBTE-CMLSCEPHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP 2.336

PSA 96.18

MR 81.1339

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.57907

PM7_Total_Energy_ev -3412.85609

PM7_Electronic_Energy_ev -23293.28842

PM7_Dipole_Debye 5.03535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 292.39

PM7_COSMO_Volue_cubic_ang 330.16

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 2.8426041613479702

OPENEYE_Name (2~{S})-2-amino-3-(9-oxo-10~{H}-acridin-2-yl)propanoic acid

SMILES c1ccc2c(c1)c(=O)c3cc(ccc3[nH]2)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1ccc2c(c1)c(=O)c1c([nH]2)cccc1)N

InChI 1/C16H14N2O3/c17-12(16(20)21)8-9-5-6-14-11(7-9)15(19)10-3-1-2-4-13(10)18-14/h1-7,12H,8,17H2,(H,18,19)(H,20,21)/f/h18,20H

InChI_3D 1S/C16H14N2O3/c17-12(16(20)21)8-9-5-6-14-11(7-9)15(19)10-3-1-2-4-13(10)18-14/h1-7,12H,8,17H2,(H,18,19)(H,20,21)/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,6,7,15,10,8,9,16,11,12,13,14,18,17,19,20,21/E:(20,21)/F:1,2,3,5,4,6,7,15,10,8,9,16,11,12,13,14,18,17,19,21,20/rA:35cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8s9;;s10;s14s15;s11s12;s16;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s18;s21;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;6.4487,1.868,0;6.0818,.5022,0;6.9481,1.0016,0;2.6038,-1.5046,0;7.8145,1.501,0;2.5985,1.5067,0;5.4487,1.8687,0;6.9493,2.7337,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;6.3315,.069,0;5.8321,.9354,0;7.1978,.5684,0;2.6033,-2.0046,0;8.2473,1.2507,0;7.8148,2.001,0;6.6996,3.1669,0;

Duplicates ChEBI195314_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195314_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195314_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195314_p0.sdf

Formula	C₁₆H₁₄N₂O₃
MW	282.3
InChIKey	NPALYBYZIAGBTE-CMLSCEPHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	2.336
PSA	96.18
MR	81.1339
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.57907
PM7_Total_Energy_ev	-3412.85609
PM7_Electronic_Energy_ev	-23293.28842
PM7_Dipole_Debye	5.03535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	292.39
PM7_COSMO_Volue_cubic_ang	330.16
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	2.8426041613479702
OPENEYE_Name	(2~{S})-2-amino-3-(9-oxo-10~{H}-acridin-2-yl)propanoic acid
SMILES	c1ccc2c(c1)c(=O)c3cc(ccc3[nH]2)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1ccc2c(c1)c(=O)c1c([nH]2)cccc1)N
InChI	1/C16H14N2O3/c17-12(16(20)21)8-9-5-6-14-11(7-9)15(19)10-3-1-2-4-13(10)18-14/h1-7,12H,8,17H2,(H,18,19)(H,20,21)/f/h18,20H
InChI_3D	1S/C16H14N2O3/c17-12(16(20)21)8-9-5-6-14-11(7-9)15(19)10-3-1-2-4-13(10)18-14/h1-7,12H,8,17H2,(H,18,19)(H,20,21)/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,6,7,15,10,8,9,16,11,12,13,14,18,17,19,20,21/E:(20,21)/F:1,2,3,5,4,6,7,15,10,8,9,16,11,12,13,14,18,17,19,21,20/rA:35cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8s9;;s10;s14s15;s11s12;s16;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s18;s21;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;6.4487,1.868,0;6.0818,.5022,0;6.9481,1.0016,0;2.6038,-1.5046,0;7.8145,1.501,0;2.5985,1.5067,0;5.4487,1.8687,0;6.9493,2.7337,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;6.3315,.069,0;5.8321,.9354,0;7.1978,.5684,0;2.6033,-2.0046,0;8.2473,1.2507,0;7.8148,2.001,0;6.6996,3.1669,0;
Duplicates	ChEBI195314_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195314_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195314_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195314_p0.sdf