CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12017 (9751)

Formula C₁₃H₁₂N₂O₂

MW 228.25

InChIKey SHZKQBHERIJWAO-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.0292

PSA 55.12

MR 64.6458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.37815

PM7_Total_Energy_ev -2720.68183

PM7_Electronic_Energy_ev -15985.16907

PM7_Dipole_Debye 4.20263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 264.93

PM7_COSMO_Volue_cubic_ang 278.81

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -5.393

PM7_Electronigativity_ev 5.393

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 3.4773372788139647

OPENEYE_Name (~{E})-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid

SMILES c1cc(ccc1C=CC(=O)O)Cn2ccnc2

Canonical_SMILES OC(=O)/C=C/c1ccc(cc1)Cn1ccnc1

InChI 1/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/f/h16H

InChI_3D 1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+

AuxInfo 1/1/N:1,2,3,4,10,11,5,6,13,7,8,9,12,14,15,16,17/E:(1,2)(3,4)(16,17)/F:1,2,3,4,10,11,5,6,13,7,8,9,12,14,15,17,16/E:(1,2)(3,4)/rA:29nCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s8;w10;s11;s9;s5d7;s6s7s13;d12;s12;s1;s2;s3;s4;s5;s6;s7;s10;s11;s13;s13;s17;/rC:1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;.493,6.553,0;-.3737,7.0517,0;-.3753,8.0517,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;.49,8.553,0;-1.2421,8.5503,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.9257,6.8037,0;-.8064,6.801,0;.9992,2.5434,0;-.0008,2.5418,0;-1.2428,9.0503,0;

Duplicates DB12017

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12017.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12017.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12017.sdf

Formula	C₁₃H₁₂N₂O₂
MW	228.25
InChIKey	SHZKQBHERIJWAO-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.0292
PSA	55.12
MR	64.6458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.37815
PM7_Total_Energy_ev	-2720.68183
PM7_Electronic_Energy_ev	-15985.16907
PM7_Dipole_Debye	4.20263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	264.93
PM7_COSMO_Volue_cubic_ang	278.81
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-5.393
PM7_Electronigativity_ev	5.393
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	3.4773372788139647
OPENEYE_Name	(~{E})-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILES	c1cc(ccc1C=CC(=O)O)Cn2ccnc2
Canonical_SMILES	OC(=O)/C=C/c1ccc(cc1)Cn1ccnc1
InChI	1/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/f/h16H
InChI_3D	1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
AuxInfo	1/1/N:1,2,3,4,10,11,5,6,13,7,8,9,12,14,15,16,17/E:(1,2)(3,4)(16,17)/F:1,2,3,4,10,11,5,6,13,7,8,9,12,14,15,17,16/E:(1,2)(3,4)/rA:29nCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s8;w10;s11;s9;s5d7;s6s7s13;d12;s12;s1;s2;s3;s4;s5;s6;s7;s10;s11;s13;s13;s17;/rC:1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;.493,6.553,0;-.3737,7.0517,0;-.3753,8.0517,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;.49,8.553,0;-1.2421,8.5503,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.9257,6.8037,0;-.8064,6.801,0;.9992,2.5434,0;-.0008,2.5418,0;-1.2428,9.0503,0;
Duplicates	DB12017
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12017.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12017.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12017.sdf