CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03052 (3327)

Formula C₁₂H₁₂N₂O₃

MW 232.24

InChIKey XQGZSYKGWHUSDH-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 1.6603

PSA 64.35

MR 61.2683

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.92439

PM7_Total_Energy_ev -2893.29997

PM7_Electronic_Energy_ev -16961.00564

PM7_Dipole_Debye 4.43428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 260.26

PM7_COSMO_Volue_cubic_ang 273.53

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 8.909

PM7_Global_Hardness_ev 4.4545

PM7_Global_Softness_ev 0.22449208665394546

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -1.113625

PM7_Electrophilicity_ev 2.981093529015602

OPENEYE_Name 4-(2-imidazol-1-ylethoxy)benzoic acid

SMILES c1cc(ccc1C(=O)O)OCCn2ccnc2

Canonical_SMILES OC(=O)c1ccc(cc1)OCCn1cncc1

InChI 1/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)/f/h15H

InChI_3D 1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,7,8,9,10,13,14,15,16,17/E:(1,2)(3,4)(15,16)/F:1,2,3,4,5,6,11,12,7,8,9,10,13,14,16,15,17/E:(1,2)(3,4)/rA:29nCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s8;;s11;s5d7;s6s7s11;d10;s10;s9s12;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s16;/rC:3.1053,5.0518,0;2.2355,6.553,0;2.2356,4.5478,0;1.3658,6.0491,0;;-.3065,.9519,0;1.3131,.9519,0;3.1009,6.0518,0;1.3614,5.0439,0;3.9662,6.5531,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;4.8329,6.0544,0;3.9646,7.5531,0;.4961,4.5426,0;3.5391,4.8031,0;2.2355,7.053,0;2.2378,4.0478,0;.9331,6.2997,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;4.3973,7.8038,0;

Duplicates DB03052

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03052.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03052.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03052.sdf

Formula	C₁₂H₁₂N₂O₃
MW	232.24
InChIKey	XQGZSYKGWHUSDH-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	1.6603
PSA	64.35
MR	61.2683
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.92439
PM7_Total_Energy_ev	-2893.29997
PM7_Electronic_Energy_ev	-16961.00564
PM7_Dipole_Debye	4.43428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	260.26
PM7_COSMO_Volue_cubic_ang	273.53
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	8.909
PM7_Global_Hardness_ev	4.4545
PM7_Global_Softness_ev	0.22449208665394546
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-1.113625
PM7_Electrophilicity_ev	2.981093529015602
OPENEYE_Name	4-(2-imidazol-1-ylethoxy)benzoic acid
SMILES	c1cc(ccc1C(=O)O)OCCn2ccnc2
Canonical_SMILES	OC(=O)c1ccc(cc1)OCCn1cncc1
InChI	1/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)/f/h15H
InChI_3D	1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,7,8,9,10,13,14,15,16,17/E:(1,2)(3,4)(15,16)/F:1,2,3,4,5,6,11,12,7,8,9,10,13,14,16,15,17/E:(1,2)(3,4)/rA:29nCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s8;;s11;s5d7;s6s7s11;d10;s10;s9s12;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s16;/rC:3.1053,5.0518,0;2.2355,6.553,0;2.2356,4.5478,0;1.3658,6.0491,0;;-.3065,.9519,0;1.3131,.9519,0;3.1009,6.0518,0;1.3614,5.0439,0;3.9662,6.5531,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;4.8329,6.0544,0;3.9646,7.5531,0;.4961,4.5426,0;3.5391,4.8031,0;2.2355,7.053,0;2.2378,4.0478,0;.9331,6.2997,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;4.3973,7.8038,0;
Duplicates	DB03052
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03052.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03052.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03052.sdf