CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12707 (10491)

Formula C₁₈H₂₀N₂O₃

MW 312.37

InChIKey LAMIXXKAWNLXOC-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 8

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 3.07

logP 3.6478

PSA 78.43

MR 88.5814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.4029

PM7_Total_Energy_ev -3738.25033

PM7_Electronic_Energy_ev -27171.71994

PM7_Dipole_Debye 5.08452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 345.59

PM7_COSMO_Volue_cubic_ang 386.67

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.558

PM7_Global_Hardness_ev 4.279

PM7_Global_Softness_ev 0.23369946249123627

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.06975

PM7_Electrophilicity_ev 2.8515541014255668

OPENEYE_Name (2~{S})-~{N}-[4-(hydroxycarbamoyl)phenyl]-3-methyl-2-phenyl-butanamide

SMILES c1ccc(cc1)C(C(=O)Nc2ccc(cc2)C(=O)NO)C(C)C

Canonical_SMILES ONC(=O)c1ccc(cc1)NC(=O)[C@H](c1ccccc1)C(C)C

InChI 1/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/f/h19-20H

InChI_3D 1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,6,7,4,5,8,9,18,11,10,12,17,13,14,19,20,21,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;s11s14;s15s16s17;s12s14;s13;d13;d14;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;4.0129,3.7589,0;4.0129,5.4939,0;-.8675,1.5027,0;.8675,1.5027,0;3.0077,3.7589,0;3.0077,5.4939,0;4.5104,4.6264,0;0,2.0104,0;2.5,4.6264,0;5.5104,4.6264,0;1,3.7604,0;-1,4.7604,0;-2,3.7604,0;0,3.7604,0;-1,3.7604,0;1.5,4.6264,0;6.0104,5.4925,0;6.0104,3.7604,0;1.5,2.8944,0;7.0104,5.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.2635,3.3263,0;4.2635,5.9266,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.759,3.3252,0;2.759,5.9277,0;-1.5,4.7604,0;-.5,4.7604,0;-1,5.2604,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;0,4.2604,0;-1,3.2604,0;1.25,5.0594,0;5.7604,5.9255,0;7.2604,5.9255,0;

Duplicates DB12707

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12707.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12707.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12707.sdf

Formula	C₁₈H₂₀N₂O₃
MW	312.37
InChIKey	LAMIXXKAWNLXOC-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	8
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	3.07
logP	3.6478
PSA	78.43
MR	88.5814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.4029
PM7_Total_Energy_ev	-3738.25033
PM7_Electronic_Energy_ev	-27171.71994
PM7_Dipole_Debye	5.08452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	345.59
PM7_COSMO_Volue_cubic_ang	386.67
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.558
PM7_Global_Hardness_ev	4.279
PM7_Global_Softness_ev	0.23369946249123627
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.06975
PM7_Electrophilicity_ev	2.8515541014255668
OPENEYE_Name	(2~{S})-~{N}-[4-(hydroxycarbamoyl)phenyl]-3-methyl-2-phenyl-butanamide
SMILES	c1ccc(cc1)C(C(=O)Nc2ccc(cc2)C(=O)NO)C(C)C
Canonical_SMILES	ONC(=O)c1ccc(cc1)NC(=O)[C@H](c1ccccc1)C(C)C
InChI	1/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/f/h19-20H
InChI_3D	1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,6,7,4,5,8,9,18,11,10,12,17,13,14,19,20,21,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;s11s14;s15s16s17;s12s14;s13;d13;d14;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;4.0129,3.7589,0;4.0129,5.4939,0;-.8675,1.5027,0;.8675,1.5027,0;3.0077,3.7589,0;3.0077,5.4939,0;4.5104,4.6264,0;0,2.0104,0;2.5,4.6264,0;5.5104,4.6264,0;1,3.7604,0;-1,4.7604,0;-2,3.7604,0;0,3.7604,0;-1,3.7604,0;1.5,4.6264,0;6.0104,5.4925,0;6.0104,3.7604,0;1.5,2.8944,0;7.0104,5.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.2635,3.3263,0;4.2635,5.9266,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.759,3.3252,0;2.759,5.9277,0;-1.5,4.7604,0;-.5,4.7604,0;-1,5.2604,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;0,4.2604,0;-1,3.2604,0;1.25,5.0594,0;5.7604,5.9255,0;7.2604,5.9255,0;
Duplicates	DB12707
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12707.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12707.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12707.sdf