CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194550 (107722)

Formula C₁₈H₁₄N₂O₅

MW 338.32

InChIKey UAXHPUSKEWEOAP-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 2.817

PSA 122.38

MR 93.2082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.09354

PM7_Total_Energy_ev -4247.16903

PM7_Electronic_Energy_ev -28900.59982

PM7_Dipole_Debye 7.09742

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.429

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 345.27

PM7_COSMO_Volue_cubic_ang 371.95

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 8.429

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 3.352766338028169

OPENEYE_Name 3-hydroxy-~{N}-[(~{E})-(2,4,5-trihydroxyphenyl)methyleneamino]naphthalene-2-carboxamide

SMILES c1ccc2cc(c(cc2c1)C(=O)NN=Cc3cc(c(cc3O)O)O)O

Canonical_SMILES O=C(c1cc2ccccc2cc1O)N/N=C/c1cc(O)c(cc1O)O

InChI 1/C18H14N2O5/c21-14-8-17(24)16(23)7-12(14)9-19-20-18(25)13-5-10-3-1-2-4-11(10)6-15(13)22/h1-9,21-24H,(H,20,25)/f/h20H

InChI_3D 1S/C18H14N2O5/c21-14-8-17(24)16(23)7-12(14)9-19-20-18(25)13-5-10-3-1-2-4-11(10)6-15(13)22/h1-9,21-24H,(H,20,25)/b19-9+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,9,10,12,11,15,13,14,16,18,19,20,24,22,23,25,21/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3s5;d4s6s9;d5;d7;d6s11;s7;d8s12;s8d14;s12;s11;w17;s18s19;d18;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s22;s23;s24;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;8.6695,.0041,0;8.6723,-2.001,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;7.8049,-.4983,0;3.4735,1.0079,0;9.54,-.4986,0;7.8018,-1.4983,0;9.5458,-1.5037,0;6.9389,.0018,0;4.3408,-.4979,0;6.0728,-.4981,0;5.2069,.002,0;4.3407,-1.4979,0;4.3394,1.5081,0;10.4046,.0039,0;6.935,-1.997,0;10.4118,-2.0038,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;8.6689,.5041,0;8.6708,-2.501,0;6.939,.5018,0;5.2069,.502,0;4.3393,2.0081,0;10.4032,.5039,0;6.9343,-2.497,0;10.8448,-1.7539,0;

Duplicates ChEBI194550

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194550.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194550.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194550.sdf

Formula	C₁₈H₁₄N₂O₅
MW	338.32
InChIKey	UAXHPUSKEWEOAP-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	2.817
PSA	122.38
MR	93.2082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.09354
PM7_Total_Energy_ev	-4247.16903
PM7_Electronic_Energy_ev	-28900.59982
PM7_Dipole_Debye	7.09742
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.429
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	345.27
PM7_COSMO_Volue_cubic_ang	371.95
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	8.429
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	3.352766338028169
OPENEYE_Name	3-hydroxy-~{N}-[(~{E})-(2,4,5-trihydroxyphenyl)methyleneamino]naphthalene-2-carboxamide
SMILES	c1ccc2cc(c(cc2c1)C(=O)NN=Cc3cc(c(cc3O)O)O)O
Canonical_SMILES	O=C(c1cc2ccccc2cc1O)N/N=C/c1cc(O)c(cc1O)O
InChI	1/C18H14N2O5/c21-14-8-17(24)16(23)7-12(14)9-19-20-18(25)13-5-10-3-1-2-4-11(10)6-15(13)22/h1-9,21-24H,(H,20,25)/f/h20H
InChI_3D	1S/C18H14N2O5/c21-14-8-17(24)16(23)7-12(14)9-19-20-18(25)13-5-10-3-1-2-4-11(10)6-15(13)22/h1-9,21-24H,(H,20,25)/b19-9+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,9,10,12,11,15,13,14,16,18,19,20,24,22,23,25,21/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3s5;d4s6s9;d5;d7;d6s11;s7;d8s12;s8d14;s12;s11;w17;s18s19;d18;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s22;s23;s24;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;8.6695,.0041,0;8.6723,-2.001,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;7.8049,-.4983,0;3.4735,1.0079,0;9.54,-.4986,0;7.8018,-1.4983,0;9.5458,-1.5037,0;6.9389,.0018,0;4.3408,-.4979,0;6.0728,-.4981,0;5.2069,.002,0;4.3407,-1.4979,0;4.3394,1.5081,0;10.4046,.0039,0;6.935,-1.997,0;10.4118,-2.0038,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;8.6689,.5041,0;8.6708,-2.501,0;6.939,.5018,0;5.2069,.502,0;4.3393,2.0081,0;10.4032,.5039,0;6.9343,-2.497,0;10.8448,-1.7539,0;
Duplicates	ChEBI194550
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194550.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194550.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194550.sdf