CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01085 (1268)

Formula C₁₁H₁₆N₂O₂

MW 208.26

InChIKey QCHFTSOMWOSFHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 1.1618

PSA 44.12

MR 56.468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.53616

PM7_Total_Energy_ev -2529.88404

PM7_Electronic_Energy_ev -15938.43633

PM7_Dipole_Debye 5.71281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev 0.459

PM7_COSMO_Area_square_ang 239.72

PM7_COSMO_Volue_cubic_ang 263.13

PM7_Electron_Affinity_ev -0.459

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 10.069

PM7_Global_Hardness_ev 5.0345

PM7_Global_Softness_ev 0.1986294567484358

PM7_Chemical_Potential_ev -4.5755

PM7_Electronigativity_ev 4.5755

PM7_Back_Donation_Energy_ev -1.258625

PM7_Electrophilicity_ev 2.0791737262886087

OPENEYE_Name (3~{S},4~{R})-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydrofuran-2-one

SMILES c1c(n(cn1)C)CC2COC(=O)C2CC

Canonical_SMILES CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C

InChI 1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3

InChI_3D 1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1

AuxInfo 1/0/N:8,9,11,10,1,5,2,7,3,6,4,12,13,14,15/rA:31cCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;;;s4;s5s6;;;s3s7;s6s8;s1d2;s2s3s9;d4;s4s5;s1;s2;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-4.1257,2.8816,0;-2.5145,2.7155,0;-3.9185,1.9034,0;-2.9222,1.8007,0;-6.6533,1.6153,0;.4992,2.5426,0;-1.2577,1.2606,0;-5.6588,1.72,0;1.0014,0,0;.5007,1.5426,0;-5.0403,3.2861,0;-3.2621,3.3865,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.221,3.1203,0;-2.0814,2.4656,0;-3.9179,1.4034,0;-3.0256,1.3115,0;-6.6009,1.118,0;-6.7057,2.1125,0;-7.1506,1.5629,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.412,.785,0;-1.1034,1.7361,0;-5.6064,1.2228,0;-5.7112,2.2173,0;

Duplicates DB01085

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01085.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01085.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01085.sdf

Formula	C₁₁H₁₆N₂O₂
MW	208.26
InChIKey	QCHFTSOMWOSFHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	1.1618
PSA	44.12
MR	56.468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.53616
PM7_Total_Energy_ev	-2529.88404
PM7_Electronic_Energy_ev	-15938.43633
PM7_Dipole_Debye	5.71281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	0.459
PM7_COSMO_Area_square_ang	239.72
PM7_COSMO_Volue_cubic_ang	263.13
PM7_Electron_Affinity_ev	-0.459
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	10.069
PM7_Global_Hardness_ev	5.0345
PM7_Global_Softness_ev	0.1986294567484358
PM7_Chemical_Potential_ev	-4.5755
PM7_Electronigativity_ev	4.5755
PM7_Back_Donation_Energy_ev	-1.258625
PM7_Electrophilicity_ev	2.0791737262886087
OPENEYE_Name	(3~{S},4~{R})-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydrofuran-2-one
SMILES	c1c(n(cn1)C)CC2COC(=O)C2CC
Canonical_SMILES	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChI	1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3
InChI_3D	1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
AuxInfo	1/0/N:8,9,11,10,1,5,2,7,3,6,4,12,13,14,15/rA:31cCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;;;s4;s5s6;;;s3s7;s6s8;s1d2;s2s3s9;d4;s4s5;s1;s2;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-4.1257,2.8816,0;-2.5145,2.7155,0;-3.9185,1.9034,0;-2.9222,1.8007,0;-6.6533,1.6153,0;.4992,2.5426,0;-1.2577,1.2606,0;-5.6588,1.72,0;1.0014,0,0;.5007,1.5426,0;-5.0403,3.2861,0;-3.2621,3.3865,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.221,3.1203,0;-2.0814,2.4656,0;-3.9179,1.4034,0;-3.0256,1.3115,0;-6.6009,1.118,0;-6.7057,2.1125,0;-7.1506,1.5629,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.412,.785,0;-1.1034,1.7361,0;-5.6064,1.2228,0;-5.7112,2.2173,0;
Duplicates	DB01085
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01085.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01085.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01085.sdf