CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13362_s0 (11106)

Formula C₁₁H₁₄N₂O₂

MW 206.24

InChIKey AJOQSQHYDOFIOX-DXMPFREMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.4663

PSA 72.19

MR 56.9341

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.3782

PM7_Total_Energy_ev -2503.78282

PM7_Electronic_Energy_ev -15192.45927

PM7_Dipole_Debye 6.80432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev -0.264

PM7_COSMO_Area_square_ang 239.43

PM7_COSMO_Volue_cubic_ang 259.26

PM7_Electron_Affinity_ev 0.264

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 9.654

PM7_Global_Hardness_ev 4.827

PM7_Global_Softness_ev 0.20716801325875284

PM7_Chemical_Potential_ev -5.091

PM7_Electronigativity_ev 5.091

PM7_Back_Donation_Energy_ev -1.20675

PM7_Electrophilicity_ev 2.684719390926041

OPENEYE_Name (2~{S})-~{N}-carbamoyl-2-phenyl-butanamide

SMILES c1ccc(cc1)C(C(=O)NC(=O)N)CC

Canonical_SMILES CC[C@@H](c1ccccc1)C(=O)NC(=O)N

InChI 1/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)/f/h13H,12H2

InChI_3D 1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)/t9-/m0/s1

AuxInfo 1/1/N:9,10,1,2,3,4,5,6,11,7,8,12,13,14,15/E:(4,5)(6,7)/F:m/E:m/rA:29cCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s6s7s10;s8;s7s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;.866,6.2604,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;1.732,6.7604,0;.866,5.2604,0;-.866,5.2604,0;0,6.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,4.2604,0;-2,3.2604,0;-2.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;1.732,7.2604,0;2.1651,6.5104,0;1.299,5.0104,0;

Duplicates DB13362_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13362_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13362_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13362_s0.sdf

Formula	C₁₁H₁₄N₂O₂
MW	206.24
InChIKey	AJOQSQHYDOFIOX-DXMPFREMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.4663
PSA	72.19
MR	56.9341
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.3782
PM7_Total_Energy_ev	-2503.78282
PM7_Electronic_Energy_ev	-15192.45927
PM7_Dipole_Debye	6.80432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	-0.264
PM7_COSMO_Area_square_ang	239.43
PM7_COSMO_Volue_cubic_ang	259.26
PM7_Electron_Affinity_ev	0.264
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	9.654
PM7_Global_Hardness_ev	4.827
PM7_Global_Softness_ev	0.20716801325875284
PM7_Chemical_Potential_ev	-5.091
PM7_Electronigativity_ev	5.091
PM7_Back_Donation_Energy_ev	-1.20675
PM7_Electrophilicity_ev	2.684719390926041
OPENEYE_Name	(2~{S})-~{N}-carbamoyl-2-phenyl-butanamide
SMILES	c1ccc(cc1)C(C(=O)NC(=O)N)CC
Canonical_SMILES	CC[C@@H](c1ccccc1)C(=O)NC(=O)N
InChI	1/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)/f/h13H,12H2
InChI_3D	1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)/t9-/m0/s1
AuxInfo	1/1/N:9,10,1,2,3,4,5,6,11,7,8,12,13,14,15/E:(4,5)(6,7)/F:m/E:m/rA:29cCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s6s7s10;s8;s7s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;.866,6.2604,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;1.732,6.7604,0;.866,5.2604,0;-.866,5.2604,0;0,6.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,4.2604,0;-2,3.2604,0;-2.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;1.732,7.2604,0;2.1651,6.5104,0;1.299,5.0104,0;
Duplicates	DB13362_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13362_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13362_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13362_s0.sdf