CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32075 (10016)

Formula C₁₁H₁₅N₃O₄

MW 253.26

InChIKey YEKQSSHBERGOJK-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 1.5754

PSA 89.55

MR 62.3484

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.52838

PM7_Total_Energy_ev -3293.55678

PM7_Electronic_Energy_ev -19646.88826

PM7_Dipole_Debye 4.86573

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.876

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 294.25

PM7_COSMO_Volue_cubic_ang 294.67

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 9.876

PM7_Energy_Gap_ev 9.339

PM7_Global_Hardness_ev 4.6695

PM7_Global_Softness_ev 0.2141556911874933

PM7_Chemical_Potential_ev -5.2065

PM7_Electronigativity_ev 5.2065

PM7_Back_Donation_Energy_ev -1.167375

PM7_Electrophilicity_ev 2.9026279312560233

OPENEYE_Name [6-(methylcarbamoyloxymethyl)-2-pyridyl]methyl ~{N}-methylcarbamate

SMILES c1cc(nc(c1)COC(=O)NC)COC(=O)NC

Canonical_SMILES CNC(=O)OCc1cccc(n1)COC(=O)NC

InChI 1/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)/f/h12-13H

InChI_3D 1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)

AuxInfo 1/1/N:8,9,1,2,3,10,11,4,5,6,7,13,14,12,15,16,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/gE:(1,2)/F:m/E:m/rA:33nCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;s4;s5;d4s5;s6s8;s7s9;d6;d7;s6s10;s7s11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.467,1.995,0;3.467,1.995,0;-5.1991,1.9899,0;4.3286,.4925,0;-1.735,2.0001,0;1.735,2.0001,0;0,2.0104,0;-4.3345,2.4925,0;3.4641,.995,0;-3.4641,.995,0;4.3345,2.4925,0;-2.6025,2.4976,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9478,1.5576,0;-5.4504,2.4222,0;-5.6314,1.7386,0;4.5799,.9248,0;4.0774,.0602,0;4.7609,.2412,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.9837,1.5664,0;1.4863,2.4339,0;-4.336,2.9925,0;3.0303,.7463,0;

Duplicates ChEBI32075

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32075.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32075.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32075.sdf

Formula	C₁₁H₁₅N₃O₄
MW	253.26
InChIKey	YEKQSSHBERGOJK-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	1.5754
PSA	89.55
MR	62.3484
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.52838
PM7_Total_Energy_ev	-3293.55678
PM7_Electronic_Energy_ev	-19646.88826
PM7_Dipole_Debye	4.86573
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.876
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	294.25
PM7_COSMO_Volue_cubic_ang	294.67
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	9.876
PM7_Energy_Gap_ev	9.339
PM7_Global_Hardness_ev	4.6695
PM7_Global_Softness_ev	0.2141556911874933
PM7_Chemical_Potential_ev	-5.2065
PM7_Electronigativity_ev	5.2065
PM7_Back_Donation_Energy_ev	-1.167375
PM7_Electrophilicity_ev	2.9026279312560233
OPENEYE_Name	[6-(methylcarbamoyloxymethyl)-2-pyridyl]methyl ~{N}-methylcarbamate
SMILES	c1cc(nc(c1)COC(=O)NC)COC(=O)NC
Canonical_SMILES	CNC(=O)OCc1cccc(n1)COC(=O)NC
InChI	1/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)/f/h12-13H
InChI_3D	1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)
AuxInfo	1/1/N:8,9,1,2,3,10,11,4,5,6,7,13,14,12,15,16,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/gE:(1,2)/F:m/E:m/rA:33nCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;s4;s5;d4s5;s6s8;s7s9;d6;d7;s6s10;s7s11;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.467,1.995,0;3.467,1.995,0;-5.1991,1.9899,0;4.3286,.4925,0;-1.735,2.0001,0;1.735,2.0001,0;0,2.0104,0;-4.3345,2.4925,0;3.4641,.995,0;-3.4641,.995,0;4.3345,2.4925,0;-2.6025,2.4976,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9478,1.5576,0;-5.4504,2.4222,0;-5.6314,1.7386,0;4.5799,.9248,0;4.0774,.0602,0;4.7609,.2412,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.9837,1.5664,0;1.4863,2.4339,0;-4.336,2.9925,0;3.0303,.7463,0;
Duplicates	ChEBI32075
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32075.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32075.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32075.sdf