CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08209 (7777)

Formula C₁₅H₁₅N₃O₂

MW 269.3

InChIKey CEQFOVLGLXCDCX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.8662

PSA 65.26

MR 78.2263

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.34789

PM7_Total_Energy_ev -3192.0374

PM7_Electronic_Energy_ev -21218.10812

PM7_Dipole_Debye 2.94749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.93

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 299.25

PM7_COSMO_Volue_cubic_ang 321.37

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 7.93

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -4.285

PM7_Electronigativity_ev 4.285

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 2.518686556927298

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

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

Canonical_SMILES CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C

InChI 1/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,7,8,10,12,9,11,13,16,17,18,19,20/E:(1,2)(7,8)(9,10)(19,20)/F:14,15,1,2,3,4,5,6,7,8,10,12,9,11,13,16,17,18,20,19/E:(1,2)(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s7d8;s9;;;s10;s11w16;s12s14s15;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7335,5.7579,0;.0015,5.7579,0;-1.7335,6.7631,0;.0015,6.7631,0;.8675,1.5027,0;-.866,5.2604,0;0,2.0104,0;-.866,7.2708,0;1.735,2.0001,0;-1.7321,8.7708,0;0,8.7708,0;-.866,3.5104,0;0,3.0104,0;-.866,8.2708,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.1662,5.5073,0;.4341,5.5073,0;-2.1673,7.0118,0;.4352,7.0118,0;-1.9821,8.3378,0;-1.4821,9.2038,0;-2.1651,9.0208,0;-.25,9.2038,0;.25,8.3378,0;.433,9.0208,0;2.1717,3.2489,0;

Duplicates DB08209

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08209.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08209.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08209.sdf

Formula	C₁₅H₁₅N₃O₂
MW	269.3
InChIKey	CEQFOVLGLXCDCX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.8662
PSA	65.26
MR	78.2263
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.34789
PM7_Total_Energy_ev	-3192.0374
PM7_Electronic_Energy_ev	-21218.10812
PM7_Dipole_Debye	2.94749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.93
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	299.25
PM7_COSMO_Volue_cubic_ang	321.37
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	7.93
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-4.285
PM7_Electronigativity_ev	4.285
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	2.518686556927298
OPENEYE_Name	2-[(~{E})-[4-(dimethylamino)phenyl]azo]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)N=Nc2ccc(cc2)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C
InChI	1/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,7,8,10,12,9,11,13,16,17,18,19,20/E:(1,2)(7,8)(9,10)(19,20)/F:14,15,1,2,3,4,5,6,7,8,10,12,9,11,13,16,17,18,20,19/E:(1,2)(7,8)(9,10)/rA:35nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s7d8;s9;;;s10;s11w16;s12s14s15;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7335,5.7579,0;.0015,5.7579,0;-1.7335,6.7631,0;.0015,6.7631,0;.8675,1.5027,0;-.866,5.2604,0;0,2.0104,0;-.866,7.2708,0;1.735,2.0001,0;-1.7321,8.7708,0;0,8.7708,0;-.866,3.5104,0;0,3.0104,0;-.866,8.2708,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.1662,5.5073,0;.4341,5.5073,0;-2.1673,7.0118,0;.4352,7.0118,0;-1.9821,8.3378,0;-1.4821,9.2038,0;-2.1651,9.0208,0;-.25,9.2038,0;.25,8.3378,0;.433,9.0208,0;2.1717,3.2489,0;
Duplicates	DB08209
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08209.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08209.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08209.sdf