CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07880 (7386)

Formula C₁₃H₁₀N₂O₃

MW 242.23

InChIKey DWQOTEPNRWVUDA-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 3.5058

PSA 82.25

MR 66.0423

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.26197

PM7_Total_Energy_ev -2988.20507

PM7_Electronic_Energy_ev -17917.16144

PM7_Dipole_Debye 2.87638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 259.65

PM7_COSMO_Volue_cubic_ang 276.71

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 3.0311740850344244

OPENEYE_Name 2-[(~{E})-(4-hydroxyphenyl)azo]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)N=Nc2ccc(cc2)O

Canonical_SMILES Oc1ccc(cc1)/N=N/c1ccccc1C(=O)O

InChI 1/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/f/h17H

InChI_3D 1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,12,9,11,13,14,15,17,16,18/E:(5,6)(7,8)(17,18)/F:1,2,3,4,5,6,7,8,10,12,9,11,13,14,15,17,18,16/E:(5,6)(7,8)/rA:28nCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s7d8;s9;s10;s11w14;d13;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;.8675,1.5027,0;-.866,4.5104,0;0,2.0104,0;-.866,6.5208,0;1.735,2.0001,0;-.866,3.5104,0;0,3.0104,0;2.5995,1.4976,0;-.866,7.5208,0;1.7379,3.0001,0;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;-2.1673,6.2618,0;.4352,6.2618,0;-1.299,7.7708,0;2.1717,3.2489,0;

Duplicates DB07880

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07880.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07880.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07880.sdf

Formula	C₁₃H₁₀N₂O₃
MW	242.23
InChIKey	DWQOTEPNRWVUDA-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	3.5058
PSA	82.25
MR	66.0423
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.26197
PM7_Total_Energy_ev	-2988.20507
PM7_Electronic_Energy_ev	-17917.16144
PM7_Dipole_Debye	2.87638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	259.65
PM7_COSMO_Volue_cubic_ang	276.71
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	3.0311740850344244
OPENEYE_Name	2-[(~{E})-(4-hydroxyphenyl)azo]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)N=Nc2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)/N=N/c1ccccc1C(=O)O
InChI	1/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/f/h17H
InChI_3D	1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,12,9,11,13,14,15,17,16,18/E:(5,6)(7,8)(17,18)/F:1,2,3,4,5,6,7,8,10,12,9,11,13,14,15,17,18,16/E:(5,6)(7,8)/rA:28nCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s7d8;s9;s10;s11w14;d13;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;.8675,1.5027,0;-.866,4.5104,0;0,2.0104,0;-.866,6.5208,0;1.735,2.0001,0;-.866,3.5104,0;0,3.0104,0;2.5995,1.4976,0;-.866,7.5208,0;1.7379,3.0001,0;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;-2.1673,6.2618,0;.4352,6.2618,0;-1.299,7.7708,0;2.1717,3.2489,0;
Duplicates	DB07880
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07880.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07880.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07880.sdf