CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07667 (7149)

Formula C₁₅H₁₄N₂O₃

MW 270.29

InChIKey ZMDQWZFZPGJFPM-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

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 1.96

logP 4.1226

PSA 82.25

MR 75.9743

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.62007

PM7_Total_Energy_ev -3288.41422

PM7_Electronic_Energy_ev -21630.97735

PM7_Dipole_Debye 0.6954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 294.93

PM7_COSMO_Volue_cubic_ang 317.62

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.062

PM7_Global_Hardness_ev 4.031

PM7_Global_Softness_ev 0.24807740014884644

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -1.00775

PM7_Electrophilicity_ev 2.922515008682709

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

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

Canonical_SMILES OC(=O)c1ccccc1/N=N/c1cc(C)c(c(c1)C)O

InChI 1/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,8,9,11,7,10,12,13,17,16,19,18,20/E:(1,2)(7,8)(9,10)(19,20)/F:14,15,1,2,3,4,5,6,8,9,11,7,10,12,13,17,16,19,20,18/E:(1,2)(7,8)(9,10)/rA:34nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s6;d4s7;s5d6;s8d9;s7;s8;s9;s10;s11w16;d13;s12;s13;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;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;1.735,2.0001,0;-2.601,6.5105,0;.869,6.5105,0;0,3.0104,0;-.866,3.5104,0;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;-2.8497,6.0768,0;-2.3523,6.9443,0;-3.0348,6.7593,0;.6202,6.9443,0;1.1177,6.0768,0;1.3027,6.7593,0;-1.299,7.7708,0;2.1717,3.2489,0;

Duplicates DB07667

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07667.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07667.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07667.sdf

Formula	C₁₅H₁₄N₂O₃
MW	270.29
InChIKey	ZMDQWZFZPGJFPM-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
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	1.96
logP	4.1226
PSA	82.25
MR	75.9743
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.62007
PM7_Total_Energy_ev	-3288.41422
PM7_Electronic_Energy_ev	-21630.97735
PM7_Dipole_Debye	0.6954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	294.93
PM7_COSMO_Volue_cubic_ang	317.62
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.062
PM7_Global_Hardness_ev	4.031
PM7_Global_Softness_ev	0.24807740014884644
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-1.00775
PM7_Electrophilicity_ev	2.922515008682709
OPENEYE_Name	2-[(~{E})-(4-hydroxy-3,5-dimethyl-phenyl)azo]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)N=Nc2cc(c(c(c2)C)O)C
Canonical_SMILES	OC(=O)c1ccccc1/N=N/c1cc(C)c(c(c1)C)O
InChI	1/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,8,9,11,7,10,12,13,17,16,19,18,20/E:(1,2)(7,8)(9,10)(19,20)/F:14,15,1,2,3,4,5,6,8,9,11,7,10,12,13,17,16,19,20,18/E:(1,2)(7,8)(9,10)/rA:34nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s6;d4s7;s5d6;s8d9;s7;s8;s9;s10;s11w16;d13;s12;s13;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;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;1.735,2.0001,0;-2.601,6.5105,0;.869,6.5105,0;0,3.0104,0;-.866,3.5104,0;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;-2.8497,6.0768,0;-2.3523,6.9443,0;-3.0348,6.7593,0;.6202,6.9443,0;1.1177,6.0768,0;1.3027,6.7593,0;-1.299,7.7708,0;2.1717,3.2489,0;
Duplicates	DB07667
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07667.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07667.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07667.sdf