CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15964 (12685)

Formula C₁₈H₁₄N₂O₄

MW 322.32

InChIKey SYNDQCRDGGCQRZ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 3.1114

PSA 102.15

MR 91.1852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.25319

PM7_Total_Energy_ev -3951.7826

PM7_Electronic_Energy_ev -26501.88918

PM7_Dipole_Debye 6.66899

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.563

PM7_LUMO_Energy_ev -1.391

PM7_COSMO_Area_square_ang 337.29

PM7_COSMO_Volue_cubic_ang 363.13

PM7_Electron_Affinity_ev 1.391

PM7_Ionization_Energy_ev 8.563

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 3.45378262688232

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

SMILES c1ccc2cc(c(cc2c1)C(=O)NN=Cc3ccc(c(c3)O)O)O

Canonical_SMILES O=C(c1cc2ccccc2cc1O)N/N=C/c1ccc(c(c1)O)O

InChI 1/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)/f/h20H

InChI_3D 1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)/b19-10+

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,17,12,10,11,13,14,15,16,18,19,20,22,23,24,21/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s7;d4s8s10;s5d9;d7;s6;d8s13;s9d14;s12;s13;w17;s18s19;d18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s22;s23;s24;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;8.6717,.0004,0;9.5399,-.496,0;2.6038,-.4989,0;2.6012,1.5124,0;7.8062,-1.5035,0;1.7371,0,0;1.7358,1.0057,0;7.8049,-.4983,0;3.4748,.0022,0;9.5412,-1.5012,0;3.4735,1.0079,0;8.6744,-2.01,0;6.9389,.0018,0;4.3408,-.4979,0;6.0728,-.4981,0;5.2069,.002,0;4.3407,-1.4979,0;10.4094,-1.9975,0;4.3394,1.5081,0;8.6757,-3.01,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;8.671,.5004,0;9.9722,-.2448,0;2.6037,-.9989,0;2.5999,2.0124,0;7.3728,-1.7528,0;6.939,.5018,0;5.2069,.502,0;10.8413,-1.7456,0;4.3393,2.0081,0;9.1091,-3.2595,0;

Duplicates DB15964

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15964.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15964.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15964.sdf

Formula	C₁₈H₁₄N₂O₄
MW	322.32
InChIKey	SYNDQCRDGGCQRZ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	3.1114
PSA	102.15
MR	91.1852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.25319
PM7_Total_Energy_ev	-3951.7826
PM7_Electronic_Energy_ev	-26501.88918
PM7_Dipole_Debye	6.66899
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.563
PM7_LUMO_Energy_ev	-1.391
PM7_COSMO_Area_square_ang	337.29
PM7_COSMO_Volue_cubic_ang	363.13
PM7_Electron_Affinity_ev	1.391
PM7_Ionization_Energy_ev	8.563
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	3.45378262688232
OPENEYE_Name	~{N}-[(~{E})-(3,4-dihydroxyphenyl)methyleneamino]-3-hydroxy-naphthalene-2-carboxamide
SMILES	c1ccc2cc(c(cc2c1)C(=O)NN=Cc3ccc(c(c3)O)O)O
Canonical_SMILES	O=C(c1cc2ccccc2cc1O)N/N=C/c1ccc(c(c1)O)O
InChI	1/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)/f/h20H
InChI_3D	1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)/b19-10+
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,17,12,10,11,13,14,15,16,18,19,20,22,23,24,21/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s7;d4s8s10;s5d9;d7;s6;d8s13;s9d14;s12;s13;w17;s18s19;d18;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s22;s23;s24;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;8.6717,.0004,0;9.5399,-.496,0;2.6038,-.4989,0;2.6012,1.5124,0;7.8062,-1.5035,0;1.7371,0,0;1.7358,1.0057,0;7.8049,-.4983,0;3.4748,.0022,0;9.5412,-1.5012,0;3.4735,1.0079,0;8.6744,-2.01,0;6.9389,.0018,0;4.3408,-.4979,0;6.0728,-.4981,0;5.2069,.002,0;4.3407,-1.4979,0;10.4094,-1.9975,0;4.3394,1.5081,0;8.6757,-3.01,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;8.671,.5004,0;9.9722,-.2448,0;2.6037,-.9989,0;2.5999,2.0124,0;7.3728,-1.7528,0;6.939,.5018,0;5.2069,.502,0;10.8413,-1.7456,0;4.3393,2.0081,0;9.1091,-3.2595,0;
Duplicates	DB15964
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15964.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15964.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15964.sdf