CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07668 (7150)

Formula C₁₄H₁₉NO₃

MW 249.31

InChIKey JAEWDFYDSACHDN-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.7263

PSA 60.77

MR 73.7628

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.30758

PM7_Total_Energy_ev -3048.44318

PM7_Electronic_Energy_ev -20102.2774

PM7_Dipole_Debye 6.72237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.161

PM7_LUMO_Energy_ev 0.001

PM7_COSMO_Area_square_ang 288.81

PM7_COSMO_Volue_cubic_ang 316.36

PM7_Electron_Affinity_ev -0.001

PM7_Ionization_Energy_ev 8.161

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -4.08

PM7_Electronigativity_ev 4.08

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 2.0395001225189904

OPENEYE_Name (~{E})-3-[4-(diethylamino)-2-hydroxy-phenyl]-2-methyl-prop-2-enoic acid

SMILES c1cc(cc(c1C=C(C(=O)O)C)O)N(CC)CC

Canonical_SMILES CCN(c1ccc(c(c1)O)/C=C(/C(=O)O)C)CC

InChI 1/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+

AuxInfo 1/1/N:11,12,10,13,14,1,2,7,3,8,4,5,6,9,15,17,16,18/E:(1,2)(4,5)(17,18)/F:11,12,10,13,14,1,2,7,3,8,4,5,6,9,15,17,18,16/E:(1,2)(4,5)/rA:37nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;s8;;;s11;s12;s5s13s14;d9;s6;s9;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-2.5966,.4976,0;1.7299,-2.0038,0;3.4663,.9937,0;1.7313,-1.0038,0;2.5995,.495,0;1.7328,-.0038,0;-4.3316,1.4925,0;0,3.0104,0;-3.47,2.995,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-3.0966,.4961,0;-2.5951,-.0024,0;-2.0966,.4991,0;1.2299,-2.003,0;2.2299,-2.0045,0;1.7292,-2.5038,0;3.7157,.5604,0;3.2169,1.4271,0;3.8997,1.2431,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.3502,.9284,0;2.8489,.0616,0;-.433,3.2604,0;-3.9037,3.2437,0;

Duplicates DB07668

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07668.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07668.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07668.sdf

Formula	C₁₄H₁₉NO₃
MW	249.31
InChIKey	JAEWDFYDSACHDN-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.7263
PSA	60.77
MR	73.7628
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.30758
PM7_Total_Energy_ev	-3048.44318
PM7_Electronic_Energy_ev	-20102.2774
PM7_Dipole_Debye	6.72237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.161
PM7_LUMO_Energy_ev	0.001
PM7_COSMO_Area_square_ang	288.81
PM7_COSMO_Volue_cubic_ang	316.36
PM7_Electron_Affinity_ev	-0.001
PM7_Ionization_Energy_ev	8.161
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-4.08
PM7_Electronigativity_ev	4.08
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	2.0395001225189904
OPENEYE_Name	(~{E})-3-[4-(diethylamino)-2-hydroxy-phenyl]-2-methyl-prop-2-enoic acid
SMILES	c1cc(cc(c1C=C(C(=O)O)C)O)N(CC)CC
Canonical_SMILES	CCN(c1ccc(c(c1)O)/C=C(/C(=O)O)C)CC
InChI	1/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+
AuxInfo	1/1/N:11,12,10,13,14,1,2,7,3,8,4,5,6,9,15,17,16,18/E:(1,2)(4,5)(17,18)/F:11,12,10,13,14,1,2,7,3,8,4,5,6,9,15,17,18,16/E:(1,2)(4,5)/rA:37nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;s8;;;s11;s12;s5s13s14;d9;s6;s9;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-2.5966,.4976,0;1.7299,-2.0038,0;3.4663,.9937,0;1.7313,-1.0038,0;2.5995,.495,0;1.7328,-.0038,0;-4.3316,1.4925,0;0,3.0104,0;-3.47,2.995,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-3.0966,.4961,0;-2.5951,-.0024,0;-2.0966,.4991,0;1.2299,-2.003,0;2.2299,-2.0045,0;1.7292,-2.5038,0;3.7157,.5604,0;3.2169,1.4271,0;3.8997,1.2431,0;2.2313,-1.0045,0;1.2313,-1.003,0;2.3502,.9284,0;2.8489,.0616,0;-.433,3.2604,0;-3.9037,3.2437,0;
Duplicates	DB07668
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07668.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07668.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07668.sdf