CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195314_p7 (108449)

Formula C₁₆H₁₄N₂O₃

MW 282.3

InChIKey NPALYBYZIAGBTE-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.92

logP 0.9189

PSA 97.8

MR 82.3916

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.05242

PM7_Total_Energy_ev -3411.96967

PM7_Electronic_Energy_ev -22996.59362

PM7_Dipole_Debye 13.02836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 293.77

PM7_COSMO_Volue_cubic_ang 326.37

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 3.4194106154242307

OPENEYE_Name (2~{S})-2-azaniumyl-3-(9-oxo-10~{H}-acridin-2-yl)propanoate

SMILES c1ccc2c(c1)c(=O)c3cc(ccc3[nH]2)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1ccc2c(c1)c(=O)c1c([nH]2)cccc1)[NH3+]

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/h17-18H

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)/p+1/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:m/E:m/rA:35cCCCCCCCCCCCCCCCCNN+OOO-HHHHHHHHHHHHHH/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;s18;/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;7.4475,.1353,0;6.0818,.5022,0;6.9481,1.0016,0;2.6038,-1.5046,0;7.8145,1.501,0;2.5985,1.5067,0;6.947,-.7304,0;8.4475,.1346,0;-.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;5.8321,.9354,0;6.3315,.069,0;6.6984,1.4348,0;2.6033,-2.0046,0;8.0642,1.0678,0;7.5648,1.9342,0;8.2477,1.7507,0;

Duplicates ChEBI195314_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195314_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195314_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195314_p7.sdf

Formula	C₁₆H₁₄N₂O₃
MW	282.3
InChIKey	NPALYBYZIAGBTE-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.92
logP	0.9189
PSA	97.8
MR	82.3916
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.05242
PM7_Total_Energy_ev	-3411.96967
PM7_Electronic_Energy_ev	-22996.59362
PM7_Dipole_Debye	13.02836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	293.77
PM7_COSMO_Volue_cubic_ang	326.37
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	3.4194106154242307
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(9-oxo-10~{H}-acridin-2-yl)propanoate
SMILES	c1ccc2c(c1)c(=O)c3cc(ccc3[nH]2)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1ccc2c(c1)c(=O)c1c([nH]2)cccc1)[NH3+]
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/h17-18H
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)/p+1/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:m/E:m/rA:35cCCCCCCCCCCCCCCCCNN+OOO-HHHHHHHHHHHHHH/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;s18;/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;7.4475,.1353,0;6.0818,.5022,0;6.9481,1.0016,0;2.6038,-1.5046,0;7.8145,1.501,0;2.5985,1.5067,0;6.947,-.7304,0;8.4475,.1346,0;-.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;5.8321,.9354,0;6.3315,.069,0;6.6984,1.4348,0;2.6033,-2.0046,0;8.0642,1.0678,0;7.5648,1.9342,0;8.2477,1.7507,0;
Duplicates	ChEBI195314_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195314_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195314_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195314_p7.sdf