CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08335 (7923)

Formula C₁₃H₁₇NO₃

MW 235.28

InChIKey IRHAIEVALGHVLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 2.7055

PSA 58.89

MR 66.983

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.65179

PM7_Total_Energy_ev -2897.35769

PM7_Electronic_Energy_ev -17817.53868

PM7_Dipole_Debye 5.01365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 280.8

PM7_COSMO_Volue_cubic_ang 302.84

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 2.7750808680197223

OPENEYE_Name [(~{E})-(4-hydroxyphenyl)methyleneamino] 3,3-dimethylbutanoate

SMILES c1cc(ccc1C=NOC(=O)CC(C)(C)C)O

Canonical_SMILES O=C(CC(C)(C)C)O/N=C/c1ccc(cc1)O

InChI 1/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3

InChI_3D 1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+

AuxInfo 1/0/N:9,10,11,1,2,3,4,12,7,5,6,8,13,14,16,15,17/E:(1,2,3)(4,5)(6,7)/rA:34nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s8;s9s10s11s12;w7;d8;s6;s8s14;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.7321,-3,0;1.7321,-6,0;2.7321,-5,0;.7321,-5,0;1.7321,-4,0;1.7321,-5,0;.866,-1.5,0;2.5981,-2.5,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.2321,-6,0;2.2321,-6,0;1.7321,-6.5,0;2.7321,-5.5,0;2.7321,-4.5,0;3.2321,-5,0;.7321,-4.5,0;.7321,-5.5,0;.2321,-5,0;1.2321,-4,0;2.2321,-4,0;-.433,3.2604,0;

Duplicates DB08335

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08335.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08335.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08335.sdf

Formula	C₁₃H₁₇NO₃
MW	235.28
InChIKey	IRHAIEVALGHVLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	2.7055
PSA	58.89
MR	66.983
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.65179
PM7_Total_Energy_ev	-2897.35769
PM7_Electronic_Energy_ev	-17817.53868
PM7_Dipole_Debye	5.01365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	280.8
PM7_COSMO_Volue_cubic_ang	302.84
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	2.7750808680197223
OPENEYE_Name	[(~{E})-(4-hydroxyphenyl)methyleneamino] 3,3-dimethylbutanoate
SMILES	c1cc(ccc1C=NOC(=O)CC(C)(C)C)O
Canonical_SMILES	O=C(CC(C)(C)C)O/N=C/c1ccc(cc1)O
InChI	1/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3
InChI_3D	1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+
AuxInfo	1/0/N:9,10,11,1,2,3,4,12,7,5,6,8,13,14,16,15,17/E:(1,2,3)(4,5)(6,7)/rA:34nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s8;s9s10s11s12;w7;d8;s6;s8s14;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.7321,-3,0;1.7321,-6,0;2.7321,-5,0;.7321,-5,0;1.7321,-4,0;1.7321,-5,0;.866,-1.5,0;2.5981,-2.5,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.2321,-6,0;2.2321,-6,0;1.7321,-6.5,0;2.7321,-5.5,0;2.7321,-4.5,0;3.2321,-5,0;.7321,-4.5,0;.7321,-5.5,0;.2321,-5,0;1.2321,-4,0;2.2321,-4,0;-.433,3.2604,0;
Duplicates	DB08335
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08335.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08335.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08335.sdf