CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08181 (7751)

Formula C₁₄H₁₂N₂O₃

MW 256.26

InChIKey SBSCJWJICRGLIV-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

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 1.66

logP 3.8142

PSA 82.25

MR 71.0083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.81103

PM7_Total_Energy_ev -3138.30271

PM7_Electronic_Energy_ev -19764.66733

PM7_Dipole_Debye 2.21629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 277.97

PM7_COSMO_Volue_cubic_ang 296.65

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.9674568965517243

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

SMILES c1ccc(c(c1)C(=O)O)N=Nc2ccc(c(c2)C)O

Canonical_SMILES OC(=O)c1ccccc1/N=N/c1ccc(c(c1)C)O

InChI 1/C14H12N2O3/c1-9-8-10(6-7-13(9)17)15-16-12-5-3-2-4-11(12)14(18)19/h2-8,17H,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C14H12N2O3/c1-9-8-10(6-7-13(9)17)15-16-12-5-3-2-4-11(12)14(18)19/h2-8,17H,1H3,(H,18,19)/b16-15+

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,9,10,8,11,12,13,15,16,18,17,19/E:(18,19)/F:14,1,2,3,4,5,6,7,9,10,8,11,12,13,15,16,18,19,17/rA:31nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;s5d7;d4s8;s6d9;s8;s9;s10;s11w15;d13;s12;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7335,5.0079,0;-1.7335,6.0131,0;.0015,5.0079,0;.8675,1.5027,0;.0015,6.0131,0;-.866,4.5104,0;0,2.0104,0;-.866,6.5208,0;1.735,2.0001,0;.869,6.5105,0;-.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;-2.1673,6.2618,0;.4341,4.7573,0;.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 DB08181

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08181.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08181.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08181.sdf

Formula	C₁₄H₁₂N₂O₃
MW	256.26
InChIKey	SBSCJWJICRGLIV-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
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	1.66
logP	3.8142
PSA	82.25
MR	71.0083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.81103
PM7_Total_Energy_ev	-3138.30271
PM7_Electronic_Energy_ev	-19764.66733
PM7_Dipole_Debye	2.21629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	277.97
PM7_COSMO_Volue_cubic_ang	296.65
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.9674568965517243
OPENEYE_Name	2-[(~{E})-(4-hydroxy-3-methyl-phenyl)azo]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)N=Nc2ccc(c(c2)C)O
Canonical_SMILES	OC(=O)c1ccccc1/N=N/c1ccc(c(c1)C)O
InChI	1/C14H12N2O3/c1-9-8-10(6-7-13(9)17)15-16-12-5-3-2-4-11(12)14(18)19/h2-8,17H,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C14H12N2O3/c1-9-8-10(6-7-13(9)17)15-16-12-5-3-2-4-11(12)14(18)19/h2-8,17H,1H3,(H,18,19)/b16-15+
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,9,10,8,11,12,13,15,16,18,17,19/E:(18,19)/F:14,1,2,3,4,5,6,7,9,10,8,11,12,13,15,16,18,19,17/rA:31nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;s5d7;d4s8;s6d9;s8;s9;s10;s11w15;d13;s12;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7335,5.0079,0;-1.7335,6.0131,0;.0015,5.0079,0;.8675,1.5027,0;.0015,6.0131,0;-.866,4.5104,0;0,2.0104,0;-.866,6.5208,0;1.735,2.0001,0;.869,6.5105,0;-.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;-2.1673,6.2618,0;.4341,4.7573,0;.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	DB08181
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08181.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08181.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08181.sdf