CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08034 (7558)

Formula C₁₉H₁₆N₂O₄

MW 336.35

InChIKey TVOPERZEGKBKAY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.4144

PSA 91.15

MR 95.6542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.94728

PM7_Total_Energy_ev -4101.07647

PM7_Electronic_Energy_ev -29190.8139

PM7_Dipole_Debye 4.21205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 352.57

PM7_COSMO_Volue_cubic_ang 387.42

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 3.0944728132387707

OPENEYE_Name 3,4-dihydroxy-~{N}-[(~{E})-(2-methoxy-1-naphthyl)methyleneamino]benzamide

SMILES c1ccc2c(c1)ccc(c2C=NNC(=O)c3ccc(c(c3)O)O)OC

Canonical_SMILES COc1ccc2c(c1/C=N/NC(=O)c1ccc(c(c1)O)O)cccc2

InChI 1/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+

AuxInfo 1/1/N:19,1,2,3,4,6,5,8,7,9,17,10,12,11,13,15,16,14,18,20,21,23,24,22,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;d3s5;d4s10;s6d9;s11;s7d13;s8;s9d15;s13;s12;;w17;s18s20;d18;s15;s16;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s19;s21;s23;s24;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-.0082,6.0067,0;3.4748,.0022,0;-.0152,7.0067,0;1.7269,6.0139,0;1.7371,0,0;1.7358,1.0057,0;.8585,5.5078,0;2.6012,1.5124,0;3.4735,1.0079,0;.8532,7.5129,0;1.7287,7.0191,0;2.5985,2.5124,0;.8611,4.5078,0;5.2056,1.0084,0;1.7312,3.0101,0;1.7285,4.0101,0;-.0035,4.0054,0;.8462,8.5129,0;2.5927,7.5227,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-.4402,5.7549,0;3.9078,-.2478,0;-.4496,7.2543,0;2.1602,5.7645,0;3.0309,2.7636,0;5.4554,1.4414,0;4.9557,.5753,0;5.6386,.7585,0;2.1608,4.2612,0;.4114,8.7598,0;2.5906,8.0226,0;

Duplicates DB08034

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08034.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08034.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08034.sdf

Formula	C₁₉H₁₆N₂O₄
MW	336.35
InChIKey	TVOPERZEGKBKAY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.4144
PSA	91.15
MR	95.6542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.94728
PM7_Total_Energy_ev	-4101.07647
PM7_Electronic_Energy_ev	-29190.8139
PM7_Dipole_Debye	4.21205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	352.57
PM7_COSMO_Volue_cubic_ang	387.42
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	3.0944728132387707
OPENEYE_Name	3,4-dihydroxy-~{N}-[(~{E})-(2-methoxy-1-naphthyl)methyleneamino]benzamide
SMILES	c1ccc2c(c1)ccc(c2C=NNC(=O)c3ccc(c(c3)O)O)OC
Canonical_SMILES	COc1ccc2c(c1/C=N/NC(=O)c1ccc(c(c1)O)O)cccc2
InChI	1/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+
AuxInfo	1/1/N:19,1,2,3,4,6,5,8,7,9,17,10,12,11,13,15,16,14,18,20,21,23,24,22,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;d3s5;d4s10;s6d9;s11;s7d13;s8;s9d15;s13;s12;;w17;s18s20;d18;s15;s16;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s19;s21;s23;s24;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-.0082,6.0067,0;3.4748,.0022,0;-.0152,7.0067,0;1.7269,6.0139,0;1.7371,0,0;1.7358,1.0057,0;.8585,5.5078,0;2.6012,1.5124,0;3.4735,1.0079,0;.8532,7.5129,0;1.7287,7.0191,0;2.5985,2.5124,0;.8611,4.5078,0;5.2056,1.0084,0;1.7312,3.0101,0;1.7285,4.0101,0;-.0035,4.0054,0;.8462,8.5129,0;2.5927,7.5227,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-.4402,5.7549,0;3.9078,-.2478,0;-.4496,7.2543,0;2.1602,5.7645,0;3.0309,2.7636,0;5.4554,1.4414,0;4.9557,.5753,0;5.6386,.7585,0;2.1608,4.2612,0;.4114,8.7598,0;2.5906,8.0226,0;
Duplicates	DB08034
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08034.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08034.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08034.sdf