CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102373_s0 (2523)

Formula C₁₈H₂₀N₂O₃

MW 312.37

InChIKey QCOAXSJLEXJOSH-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 2.839

PSA 78.43

MR 86.4029

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.62923

PM7_Total_Energy_ev -3737.85691

PM7_Electronic_Energy_ev -28988.35023

PM7_Dipole_Debye 4.73122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.733

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 319.43

PM7_COSMO_Volue_cubic_ang 390.99

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 9.733

PM7_Energy_Gap_ev 9.652

PM7_Global_Hardness_ev 4.826

PM7_Global_Softness_ev 0.20721094073767096

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -1.2065

PM7_Electrophilicity_ev 2.49467975549109

OPENEYE_Name (2~{R})-~{N},2-dibenzyl-3-(hydroxyamino)-2-methyl-3-oxo-propanamide

SMILES c1ccc(cc1)CC(C(=O)NCc2ccccc2)(C(=O)NO)C

Canonical_SMILES ONC(=O)[C@@](C(=O)NCc1ccccc1)(Cc1ccccc1)C

InChI 1/C18H20N2O3/c1-18(17(22)20-23,12-14-8-4-2-5-9-14)16(21)19-13-15-10-6-3-7-11-15/h2-11,23H,12-13H2,1H3,(H,19,21)(H,20,22)/f/h19-20H

InChI_3D 1S/C18H20N2O3/c1-18(17(22)20-23,12-14-8-4-2-5-9-14)16(21)19-13-15-10-6-3-7-11-15/h2-11,23H,12-13H2,1H3,(H,19,21)(H,20,22)/t18-/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,10,16,17,11,12,13,14,18,19,20,21,22,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;s13s14s15s16;s13s17;s14;d13;d14;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s19;s20;s23;/rC:;5.5104,4.8764,0;-.8675,.4975,0;.8675,.4975,0;5.0129,4.0089,0;5.0129,5.7439,0;-.8675,1.5027,0;.8675,1.5027,0;4.0077,4.0089,0;4.0077,5.7439,0;0,2.0104,0;3.5,4.8764,0;1,4.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;2.5,4.8764,0;0,4.0104,0;1.5,4.8764,0;-1.5,4.8764,0;1.5,3.1444,0;-1.5,3.1444,0;-1,5.7425,0;0,-.5,0;6.0104,4.8764,0;-1.3001,.2469,0;1.3001,.2469,0;5.2635,3.5763,0;5.2635,6.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.759,3.5752,0;3.759,6.1777,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;2.5,4.3764,0;2.5,5.3764,0;1.25,5.3094,0;-2,4.8764,0;-1.25,6.1755,0;

Duplicates CHEMBL102373_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102373_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102373_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102373_s0.sdf

Formula	C₁₈H₂₀N₂O₃
MW	312.37
InChIKey	QCOAXSJLEXJOSH-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	2.839
PSA	78.43
MR	86.4029
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.62923
PM7_Total_Energy_ev	-3737.85691
PM7_Electronic_Energy_ev	-28988.35023
PM7_Dipole_Debye	4.73122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.733
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	319.43
PM7_COSMO_Volue_cubic_ang	390.99
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	9.733
PM7_Energy_Gap_ev	9.652
PM7_Global_Hardness_ev	4.826
PM7_Global_Softness_ev	0.20721094073767096
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-1.2065
PM7_Electrophilicity_ev	2.49467975549109
OPENEYE_Name	(2~{R})-~{N},2-dibenzyl-3-(hydroxyamino)-2-methyl-3-oxo-propanamide
SMILES	c1ccc(cc1)CC(C(=O)NCc2ccccc2)(C(=O)NO)C
Canonical_SMILES	ONC(=O)[C@@](C(=O)NCc1ccccc1)(Cc1ccccc1)C
InChI	1/C18H20N2O3/c1-18(17(22)20-23,12-14-8-4-2-5-9-14)16(21)19-13-15-10-6-3-7-11-15/h2-11,23H,12-13H2,1H3,(H,19,21)(H,20,22)/f/h19-20H
InChI_3D	1S/C18H20N2O3/c1-18(17(22)20-23,12-14-8-4-2-5-9-14)16(21)19-13-15-10-6-3-7-11-15/h2-11,23H,12-13H2,1H3,(H,19,21)(H,20,22)/t18-/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,10,16,17,11,12,13,14,18,19,20,21,22,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;s13s14s15s16;s13s17;s14;d13;d14;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s19;s20;s23;/rC:;5.5104,4.8764,0;-.8675,.4975,0;.8675,.4975,0;5.0129,4.0089,0;5.0129,5.7439,0;-.8675,1.5027,0;.8675,1.5027,0;4.0077,4.0089,0;4.0077,5.7439,0;0,2.0104,0;3.5,4.8764,0;1,4.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;2.5,4.8764,0;0,4.0104,0;1.5,4.8764,0;-1.5,4.8764,0;1.5,3.1444,0;-1.5,3.1444,0;-1,5.7425,0;0,-.5,0;6.0104,4.8764,0;-1.3001,.2469,0;1.3001,.2469,0;5.2635,3.5763,0;5.2635,6.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.759,3.5752,0;3.759,6.1777,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;.5,3.0104,0;-.5,3.0104,0;2.5,4.3764,0;2.5,5.3764,0;1.25,5.3094,0;-2,4.8764,0;-1.25,6.1755,0;
Duplicates	CHEMBL102373_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102373_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102373_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102373_s0.sdf