CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101232 (1309)

Formula C₁₃H₁₈N₂O₃

MW 250.3

InChIKey IXUOEOAXHYIKHZ-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

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 1.62

logP 2.2192

PSA 67.43

MR 67.7274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.62203

PM7_Total_Energy_ev -3098.89265

PM7_Electronic_Energy_ev -20138.77667

PM7_Dipole_Debye 3.3372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 294.3

PM7_COSMO_Volue_cubic_ang 314.94

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 2.640861327280588

OPENEYE_Name benzyl ~{N}-[2-(isopropylamino)-2-oxo-ethyl]carbamate

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

Canonical_SMILES CC(NC(=O)CNC(=O)OCc1ccccc1)C

InChI 1/C13H18N2O3/c1-10(2)15-12(16)8-14-13(17)18-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,17)(H,15,16)/f/h14-15H

InChI_3D 1S/C13H18N2O3/c1-10(2)15-12(16)8-14-13(17)18-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,17)(H,15,16)

AuxInfo 1/1/N:9,10,1,2,3,4,5,12,11,13,6,7,8,15,14,16,17,18/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s7;s9s10;s7s13;s8s12;d7;d8;s8s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;-.866,4.5104,0;2.232,7.1444,0;1.232,8.8764,0;0,3.0104,0;0,6.0104,0;1.732,8.0104,0;.866,7.5104,0;-.866,5.5104,0;1.732,6.0104,0;-1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6651,7.3944,0;1.799,6.8944,0;2.482,6.7114,0;.799,8.6264,0;1.6651,9.1264,0;.982,9.3094,0;-.5,3.0104,0;.5,3.0104,0;-.25,6.4434,0;.25,5.5774,0;2.1651,8.2604,0;.433,7.7604,0;-1.299,5.7604,0;

Duplicates CHEMBL101232

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101232.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101232.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101232.sdf

Formula	C₁₃H₁₈N₂O₃
MW	250.3
InChIKey	IXUOEOAXHYIKHZ-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
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	1.62
logP	2.2192
PSA	67.43
MR	67.7274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.62203
PM7_Total_Energy_ev	-3098.89265
PM7_Electronic_Energy_ev	-20138.77667
PM7_Dipole_Debye	3.3372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	294.3
PM7_COSMO_Volue_cubic_ang	314.94
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	2.640861327280588
OPENEYE_Name	benzyl ~{N}-[2-(isopropylamino)-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NCC(=O)NC(C)C
Canonical_SMILES	CC(NC(=O)CNC(=O)OCc1ccccc1)C
InChI	1/C13H18N2O3/c1-10(2)15-12(16)8-14-13(17)18-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,17)(H,15,16)/f/h14-15H
InChI_3D	1S/C13H18N2O3/c1-10(2)15-12(16)8-14-13(17)18-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,17)(H,15,16)
AuxInfo	1/1/N:9,10,1,2,3,4,5,12,11,13,6,7,8,15,14,16,17,18/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s7;s9s10;s7s13;s8s12;d7;d8;s8s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;-.866,4.5104,0;2.232,7.1444,0;1.232,8.8764,0;0,3.0104,0;0,6.0104,0;1.732,8.0104,0;.866,7.5104,0;-.866,5.5104,0;1.732,6.0104,0;-1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6651,7.3944,0;1.799,6.8944,0;2.482,6.7114,0;.799,8.6264,0;1.6651,9.1264,0;.982,9.3094,0;-.5,3.0104,0;.5,3.0104,0;-.25,6.4434,0;.25,5.5774,0;2.1651,8.2604,0;.433,7.7604,0;-1.299,5.7604,0;
Duplicates	CHEMBL101232
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101232.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101232.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101232.sdf