CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3394 (1226)

Formula C₁₂H₁₆N₂O₃

MW 236.27

InChIKey AMRQXHFXNZFDCH-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 2.2236

PSA 67.43

MR 64.4584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.93866

PM7_Total_Energy_ev -2948.81711

PM7_Electronic_Energy_ev -18160.95901

PM7_Dipole_Debye 2.31772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 278.69

PM7_COSMO_Volue_cubic_ang 291.83

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.999

PM7_Global_Hardness_ev 4.4995

PM7_Global_Softness_ev 0.222246916324036

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.124875

PM7_Electrophilicity_ev 2.276831009001

OPENEYE_Name [(1~{S})-2-(ethylamino)-1-methyl-2-oxo-ethyl] ~{N}-phenylcarbamate

SMILES c1ccc(cc1)NC(=O)OC(C(=O)NCC)C

Canonical_SMILES CCNC(=O)[C@@H](OC(=O)Nc1ccccc1)C

InChI 1/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/f/h13-14H

InChI_3D 1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1

AuxInfo 1/1/N:9,10,11,1,2,3,4,5,12,6,7,8,14,13,15,16,17/E:(5,6)(7,8)/F:m/E:m/rA:33cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s7s10;s6s8;s7s11;d7;d8;s8s12;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2321,5.8764,0;-.866,3.5104,0;-.7321,8.4745,0;-2.2321,4.1444,0;-1.2321,7.6085,0;-1.7321,5.0104,0;0,3.0104,0;-1.7321,6.7425,0;-.2321,5.8764,0;-1.7321,3.0104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.299,8.2245,0;-1.1651,8.7245,0;-.4821,8.9075,0;-1.799,3.8944,0;-2.6651,4.3944,0;-2.4821,3.7114,0;-.799,7.3585,0;-1.6651,7.8585,0;-2.1651,5.2604,0;.433,3.2604,0;-2.2321,6.7425,0;

Duplicates ChEBI3394

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3394.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3394.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3394.sdf

Formula	C₁₂H₁₆N₂O₃
MW	236.27
InChIKey	AMRQXHFXNZFDCH-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	2.2236
PSA	67.43
MR	64.4584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.93866
PM7_Total_Energy_ev	-2948.81711
PM7_Electronic_Energy_ev	-18160.95901
PM7_Dipole_Debye	2.31772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	278.69
PM7_COSMO_Volue_cubic_ang	291.83
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.999
PM7_Global_Hardness_ev	4.4995
PM7_Global_Softness_ev	0.222246916324036
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.124875
PM7_Electrophilicity_ev	2.276831009001
OPENEYE_Name	[(1~{S})-2-(ethylamino)-1-methyl-2-oxo-ethyl] ~{N}-phenylcarbamate
SMILES	c1ccc(cc1)NC(=O)OC(C(=O)NCC)C
Canonical_SMILES	CCNC(=O)[C@@H](OC(=O)Nc1ccccc1)C
InChI	1/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/f/h13-14H
InChI_3D	1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1
AuxInfo	1/1/N:9,10,11,1,2,3,4,5,12,6,7,8,14,13,15,16,17/E:(5,6)(7,8)/F:m/E:m/rA:33cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s7s10;s6s8;s7s11;d7;d8;s8s12;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2321,5.8764,0;-.866,3.5104,0;-.7321,8.4745,0;-2.2321,4.1444,0;-1.2321,7.6085,0;-1.7321,5.0104,0;0,3.0104,0;-1.7321,6.7425,0;-.2321,5.8764,0;-1.7321,3.0104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.299,8.2245,0;-1.1651,8.7245,0;-.4821,8.9075,0;-1.799,3.8944,0;-2.6651,4.3944,0;-2.4821,3.7114,0;-.799,7.3585,0;-1.6651,7.8585,0;-2.1651,5.2604,0;.433,3.2604,0;-2.2321,6.7425,0;
Duplicates	ChEBI3394
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3394.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3394.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3394.sdf