CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02148_p0 (2411)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey ISLRAQPEXPIKDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.8198

PSA 52.32

MR 54.6284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.19605

PM7_Total_Energy_ev -2329.86111

PM7_Electronic_Energy_ev -13577.13768

PM7_Dipole_Debye 3.7239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.816

PM7_LUMO_Energy_ev -0.091

PM7_COSMO_Area_square_ang 242.67

PM7_COSMO_Volue_cubic_ang 254.09

PM7_Electron_Affinity_ev 0.091

PM7_Ionization_Energy_ev 9.816

PM7_Energy_Gap_ev 9.725

PM7_Global_Hardness_ev 4.8625

PM7_Global_Softness_ev 0.20565552699228792

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -1.215625

PM7_Electrophilicity_ev 2.5231015167095117

OPENEYE_Name (3~{S})-3-amino-4-benzyloxy-butan-2-one

SMILES c1ccc(cc1)COCC(C(=O)C)N

Canonical_SMILES N[C@H](C(=O)C)COCc1ccccc1

InChI 1/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3

InChI_3D 1S/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:8,1,2,3,4,5,9,10,7,6,11,12,13,14/E:(3,4)(5,6)/rA:29cCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;;s7s10;s11;d7;s9s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;-.866,7.5104,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;1,6.0104,0;.866,7.5104,0;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;-1.116,7.0774,0;-.616,7.9434,0;-1.299,7.7604,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;1.25,5.5774,0;1.25,6.4434,0;

Duplicates DB02148_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02148_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02148_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02148_p0.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	ISLRAQPEXPIKDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.8198
PSA	52.32
MR	54.6284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.19605
PM7_Total_Energy_ev	-2329.86111
PM7_Electronic_Energy_ev	-13577.13768
PM7_Dipole_Debye	3.7239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.816
PM7_LUMO_Energy_ev	-0.091
PM7_COSMO_Area_square_ang	242.67
PM7_COSMO_Volue_cubic_ang	254.09
PM7_Electron_Affinity_ev	0.091
PM7_Ionization_Energy_ev	9.816
PM7_Energy_Gap_ev	9.725
PM7_Global_Hardness_ev	4.8625
PM7_Global_Softness_ev	0.20565552699228792
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-1.215625
PM7_Electrophilicity_ev	2.5231015167095117
OPENEYE_Name	(3~{S})-3-amino-4-benzyloxy-butan-2-one
SMILES	c1ccc(cc1)COCC(C(=O)C)N
Canonical_SMILES	N[C@H](C(=O)C)COCc1ccccc1
InChI	1/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3
InChI_3D	1S/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:8,1,2,3,4,5,9,10,7,6,11,12,13,14/E:(3,4)(5,6)/rA:29cCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;;s7s10;s11;d7;s9s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;-.866,7.5104,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;1,6.0104,0;.866,7.5104,0;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;-1.116,7.0774,0;-.616,7.9434,0;-1.299,7.7604,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;1.25,5.5774,0;1.25,6.4434,0;
Duplicates	DB02148_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02148_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02148_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02148_p0.sdf