CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07317_t0 (6733)

Formula C₁₁H₁₁NO₂

MW 189.21

InChIKey BKXNPYSVWOVZGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.0023

PSA 38.33

MR 53.6727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.096

PM7_Total_Energy_ev -2275.79999

PM7_Electronic_Energy_ev -12486.36393

PM7_Dipole_Debye 5.98236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 224.2

PM7_COSMO_Volue_cubic_ang 226.31

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.6234222637578135

OPENEYE_Name (3~{E})-3-(anilinomethylene)tetrahydrofuran-2-one

SMILES c1ccc(cc1)NC=C2C(=O)OCC2

Canonical_SMILES O=C1OCC/C/1=CNc1ccccc1

InChI 1/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2

InChI_3D 1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+

AuxInfo 1/0/N:1,2,3,4,5,10,11,9,7,6,8,12,13,14/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;s7;s10;s6s9;d8;s8s11;s1;s2;s3;s4;s5;s9;s10;s10;s11;s11;s12;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-.7722,-2.5306,0;;-.3065,.9518,0;-.5888,-.8082,0;1.0015,0,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.2577,1.2604,0;.5008,1.5426,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;.1271,-3.5061,0;-1.086,-.7553,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.3139,-1.7752,0;

Duplicates DB07317_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07317_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07317_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07317_t0.sdf

Formula	C₁₁H₁₁NO₂
MW	189.21
InChIKey	BKXNPYSVWOVZGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.0023
PSA	38.33
MR	53.6727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.096
PM7_Total_Energy_ev	-2275.79999
PM7_Electronic_Energy_ev	-12486.36393
PM7_Dipole_Debye	5.98236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	224.2
PM7_COSMO_Volue_cubic_ang	226.31
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.6234222637578135
OPENEYE_Name	(3~{E})-3-(anilinomethylene)tetrahydrofuran-2-one
SMILES	c1ccc(cc1)NC=C2C(=O)OCC2
Canonical_SMILES	O=C1OCC/C/1=CNc1ccccc1
InChI	1/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2
InChI_3D	1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+
AuxInfo	1/0/N:1,2,3,4,5,10,11,9,7,6,8,12,13,14/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;s7;s10;s6s9;d8;s8s11;s1;s2;s3;s4;s5;s9;s10;s10;s11;s11;s12;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-.7722,-2.5306,0;;-.3065,.9518,0;-.5888,-.8082,0;1.0015,0,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.2577,1.2604,0;.5008,1.5426,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;.1271,-3.5061,0;-1.086,-.7553,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.3139,-1.7752,0;
Duplicates	DB07317_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07317_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07317_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07317_t0.sdf