CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07317_t1 (6734)

Formula C₁₁H₁₁NO₂

MW 189.21

InChIKey KVQWYENREDZCMJ-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 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 1.952

PSA 38.66

MR 54.05

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.83496

PM7_Total_Energy_ev -2275.4842

PM7_Electronic_Energy_ev -12613.108

PM7_Dipole_Debye 2.89038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev -0.101

PM7_COSMO_Area_square_ang 223.54

PM7_COSMO_Volue_cubic_ang 228.33

PM7_Electron_Affinity_ev 0.101

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 9.332

PM7_Global_Hardness_ev 4.666

PM7_Global_Softness_ev 0.2143163309044149

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -1.1665

PM7_Electrophilicity_ev 2.435093120445778

OPENEYE_Name (3~{S})-3-[(~{E})-phenyliminomethyl]tetrahydrofuran-2-one

SMILES c1ccc(cc1)N=CC2C(=O)OCC2

Canonical_SMILES O=C1OCC[C@H]1/C=N/c1ccccc1

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

InChI_3D 1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2/b12-8+/t9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,10,11,9,7,6,8,12,13,14/E:(2,3)(4,5)/rA:25cCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s7;s10;s6w9;d8;s8s11;s1;s2;s3;s4;s5;s7;s9;s10;s10;s11;s11;/rC:-4.2349,-1.7775,0;-3.927,-.826,0;-3.5692,-2.5237,0;-2.9434,-.6187,0;-2.5856,-2.3165,0;-2.2677,-1.3629,0;;-.3065,.9518,0;-.9785,-.2062,0;1.0015,0,0;1.3133,.9518,0;-1.2892,-1.1567,0;-1.2577,1.2604,0;.5008,1.5426,0;-4.7242,-1.8806,0;-4.2614,-.4543,0;-3.7252,-2.9988,0;-2.7894,-.143,0;-2.2528,-2.6896,0;.0518,-.4973,0;-1.3124,.166,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates DB07317_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07317_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07317_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07317_t1.sdf

Formula	C₁₁H₁₁NO₂
MW	189.21
InChIKey	KVQWYENREDZCMJ-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	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	1.952
PSA	38.66
MR	54.05
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.83496
PM7_Total_Energy_ev	-2275.4842
PM7_Electronic_Energy_ev	-12613.108
PM7_Dipole_Debye	2.89038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	-0.101
PM7_COSMO_Area_square_ang	223.54
PM7_COSMO_Volue_cubic_ang	228.33
PM7_Electron_Affinity_ev	0.101
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	9.332
PM7_Global_Hardness_ev	4.666
PM7_Global_Softness_ev	0.2143163309044149
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-1.1665
PM7_Electrophilicity_ev	2.435093120445778
OPENEYE_Name	(3~{S})-3-[(~{E})-phenyliminomethyl]tetrahydrofuran-2-one
SMILES	c1ccc(cc1)N=CC2C(=O)OCC2
Canonical_SMILES	O=C1OCC[C@H]1/C=N/c1ccccc1
InChI	1/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2
InChI_3D	1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2/b12-8+/t9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,10,11,9,7,6,8,12,13,14/E:(2,3)(4,5)/rA:25cCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s7;s10;s6w9;d8;s8s11;s1;s2;s3;s4;s5;s7;s9;s10;s10;s11;s11;/rC:-4.2349,-1.7775,0;-3.927,-.826,0;-3.5692,-2.5237,0;-2.9434,-.6187,0;-2.5856,-2.3165,0;-2.2677,-1.3629,0;;-.3065,.9518,0;-.9785,-.2062,0;1.0015,0,0;1.3133,.9518,0;-1.2892,-1.1567,0;-1.2577,1.2604,0;.5008,1.5426,0;-4.7242,-1.8806,0;-4.2614,-.4543,0;-3.7252,-2.9988,0;-2.7894,-.143,0;-2.2528,-2.6896,0;.0518,-.4973,0;-1.3124,.166,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	DB07317_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07317_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07317_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07317_t1.sdf