CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00949 (1112)

Formula C₁₁H₁₄N₂O₄

MW 238.24

InChIKey WKGXYQFOCVYPAC-KGJHZMDYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP 2.3614

PSA 104.64

MR 59.3988

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.39679

PM7_Total_Energy_ev -3094.33332

PM7_Electronic_Energy_ev -18792.2903

PM7_Dipole_Debye 5.16932

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev 0.14

PM7_COSMO_Area_square_ang 269.23

PM7_COSMO_Volue_cubic_ang 281.32

PM7_Electron_Affinity_ev -0.14

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 9.798

PM7_Global_Hardness_ev 4.899

PM7_Global_Softness_ev 0.20412329046744235

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.22475

PM7_Electrophilicity_ev 2.311500408246581

OPENEYE_Name (3-carbamoyloxy-2-phenyl-propyl) carbamate

SMILES c1ccc(cc1)C(COC(=O)N)COC(=O)N

Canonical_SMILES NC(=O)OCC(c1ccccc1)COC(=O)N

InChI 1/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)/f/h12-13H2

InChI_3D 1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,11,7,8,12,13,14,15,16,17/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/gE:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6s9s10;s7;s8;d7;d8;s7s9;s8s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5,4.6264,0;2.5,4.6264,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;-3.5,4.6264,0;3.5,4.6264,0;-2,5.4925,0;2,5.4925,0;-2,3.7604,0;2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,4.2604,0;-1,3.2604,0;1,4.2604,0;1,3.2604,0;0,4.2604,0;-3.75,4.1934,0;-3.75,5.0594,0;3.75,5.0594,0;3.75,4.1934,0;

Duplicates DB00949

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00949.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00949.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00949.sdf

Formula	C₁₁H₁₄N₂O₄
MW	238.24
InChIKey	WKGXYQFOCVYPAC-KGJHZMDYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	2.3614
PSA	104.64
MR	59.3988
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.39679
PM7_Total_Energy_ev	-3094.33332
PM7_Electronic_Energy_ev	-18792.2903
PM7_Dipole_Debye	5.16932
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	0.14
PM7_COSMO_Area_square_ang	269.23
PM7_COSMO_Volue_cubic_ang	281.32
PM7_Electron_Affinity_ev	-0.14
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	9.798
PM7_Global_Hardness_ev	4.899
PM7_Global_Softness_ev	0.20412329046744235
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.22475
PM7_Electrophilicity_ev	2.311500408246581
OPENEYE_Name	(3-carbamoyloxy-2-phenyl-propyl) carbamate
SMILES	c1ccc(cc1)C(COC(=O)N)COC(=O)N
Canonical_SMILES	NC(=O)OCC(c1ccccc1)COC(=O)N
InChI	1/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)/f/h12-13H2
InChI_3D	1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,11,7,8,12,13,14,15,16,17/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/gE:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6s9s10;s7;s8;d7;d8;s7s9;s8s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5,4.6264,0;2.5,4.6264,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;-3.5,4.6264,0;3.5,4.6264,0;-2,5.4925,0;2,5.4925,0;-2,3.7604,0;2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,4.2604,0;-1,3.2604,0;1,4.2604,0;1,3.2604,0;0,4.2604,0;-3.75,4.1934,0;-3.75,5.0594,0;3.75,5.0594,0;3.75,4.1934,0;
Duplicates	DB00949
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00949.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00949.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00949.sdf