CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08196 (7766)

Formula C₁₅H₁₄N₂O₅

MW 302.29

InChIKey OUUSCQGLQHBVJX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 3.523

PSA 100.71

MR 79.0263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.07715

PM7_Total_Energy_ev -3877.61093

PM7_Electronic_Energy_ev -26125.25731

PM7_Dipole_Debye 4.31014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 312.1

PM7_COSMO_Volue_cubic_ang 338.65

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 2.9600922677703325

OPENEYE_Name 2-[(~{E})-(4-hydroxy-3,5-dimethoxy-phenyl)azo]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)N=Nc2cc(c(c(c2)OC)O)OC

Canonical_SMILES COc1cc(/N=Nc2ccccc2C(=O)O)cc(c1O)OC

InChI 1/C15H14N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,18H,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H14N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,9,7,8,10,11,12,13,17,16,19,18,20,21,22/E:(1,2)(7,8)(12,13)(19,20)(21,22)/F:14,15,1,2,3,4,5,6,9,7,8,10,11,12,13,17,16,19,20,18,21,22/E:(1,2)(7,8)(12,13)(21,22)/rA:36nCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;s7;;;s8;s9w16;d13;s12;s13;s10s14;s11s15;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;-1.7335,6.0131,0;.0015,6.0131,0;-.866,6.5208,0;1.735,2.0001,0;-3.4656,6.008,0;.8719,7.5105,0;0,3.0104,0;-.866,3.5104,0;2.5995,1.4976,0;-.866,7.5208,0;1.7379,3.0001,0;-2.601,6.5105,0;.869,6.5105,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-3.2143,5.5757,0;-3.7168,6.4403,0;-3.8978,5.7567,0;.3719,7.512,0;1.3719,7.5091,0;.8734,8.0105,0;-1.299,7.7708,0;2.1717,3.2489,0;

Duplicates DB08196

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08196.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08196.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08196.sdf

Formula	C₁₅H₁₄N₂O₅
MW	302.29
InChIKey	OUUSCQGLQHBVJX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	3.523
PSA	100.71
MR	79.0263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.07715
PM7_Total_Energy_ev	-3877.61093
PM7_Electronic_Energy_ev	-26125.25731
PM7_Dipole_Debye	4.31014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	312.1
PM7_COSMO_Volue_cubic_ang	338.65
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	2.9600922677703325
OPENEYE_Name	2-[(~{E})-(4-hydroxy-3,5-dimethoxy-phenyl)azo]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)N=Nc2cc(c(c(c2)OC)O)OC
Canonical_SMILES	COc1cc(/N=Nc2ccccc2C(=O)O)cc(c1O)OC
InChI	1/C15H14N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,18H,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H14N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,9,7,8,10,11,12,13,17,16,19,18,20,21,22/E:(1,2)(7,8)(12,13)(19,20)(21,22)/F:14,15,1,2,3,4,5,6,9,7,8,10,11,12,13,17,16,19,20,18,21,22/E:(1,2)(7,8)(12,13)(21,22)/rA:36nCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;s7;;;s8;s9w16;d13;s12;s13;s10s14;s11s15;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;-1.7335,6.0131,0;.0015,6.0131,0;-.866,6.5208,0;1.735,2.0001,0;-3.4656,6.008,0;.8719,7.5105,0;0,3.0104,0;-.866,3.5104,0;2.5995,1.4976,0;-.866,7.5208,0;1.7379,3.0001,0;-2.601,6.5105,0;.869,6.5105,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-3.2143,5.5757,0;-3.7168,6.4403,0;-3.8978,5.7567,0;.3719,7.512,0;1.3719,7.5091,0;.8734,8.0105,0;-1.299,7.7708,0;2.1717,3.2489,0;
Duplicates	DB08196
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08196.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08196.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08196.sdf