CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108315_p0 (8875)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey KAOAFWORMXLRDR-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 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.0806

PSA 66.48

MR 55.985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.06226

PM7_Total_Energy_ev -2329.70722

PM7_Electronic_Energy_ev -13496.02837

PM7_Dipole_Debye 3.44793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 239.78

PM7_COSMO_Volue_cubic_ang 252.65

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 8.954

PM7_Global_Hardness_ev 4.477

PM7_Global_Softness_ev 0.2233638597274961

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.11925

PM7_Electrophilicity_ev 2.6760135135135137

OPENEYE_Name (~{E},2~{S},3~{S})-2-amino-5-phenyl-pent-4-ene-1,3-diol

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

Canonical_SMILES OC[C@@H]([C@H](/C=C/c1ccccc1)O)N

InChI 1/C11H15NO2/c12-10(8-13)11(14)7-6-9-4-2-1-3-5-9/h1-7,10-11,13-14H,8,12H2

InChI_3D 1S/C11H15NO2/c12-10(8-13)11(14)7-6-9-4-2-1-3-5-9/h1-7,10-11,13-14H,8,12H2/b7-6+/t10-,11-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,9,6,11,10,12,13,14/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s8;s9s10;s11;s9;s10;s1;s2;s3;s4;s5;s7;s8;s9;s9;s10;s11;s12;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;.134,5.5104,0;-.866,7.5104,0;-1.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,4.5104,0;-1.366,5.5104,0;.384,5.9434,0;.384,5.0774,0;-1.299,7.7604,0;-2.116,4.0774,0;

Duplicates CHEMBL108315_p0;CHEMBL320097_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108315_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108315_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108315_p0.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	KAOAFWORMXLRDR-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	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.0806
PSA	66.48
MR	55.985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.06226
PM7_Total_Energy_ev	-2329.70722
PM7_Electronic_Energy_ev	-13496.02837
PM7_Dipole_Debye	3.44793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	239.78
PM7_COSMO_Volue_cubic_ang	252.65
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	8.954
PM7_Global_Hardness_ev	4.477
PM7_Global_Softness_ev	0.2233638597274961
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.11925
PM7_Electrophilicity_ev	2.6760135135135137
OPENEYE_Name	(~{E},2~{S},3~{S})-2-amino-5-phenyl-pent-4-ene-1,3-diol
SMILES	c1ccc(cc1)C=CC(C(CO)N)O
Canonical_SMILES	OC[C@@H]([C@H](/C=C/c1ccccc1)O)N
InChI	1/C11H15NO2/c12-10(8-13)11(14)7-6-9-4-2-1-3-5-9/h1-7,10-11,13-14H,8,12H2
InChI_3D	1S/C11H15NO2/c12-10(8-13)11(14)7-6-9-4-2-1-3-5-9/h1-7,10-11,13-14H,8,12H2/b7-6+/t10-,11-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,9,6,11,10,12,13,14/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;;s8;s9s10;s11;s9;s10;s1;s2;s3;s4;s5;s7;s8;s9;s9;s10;s11;s12;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;.134,5.5104,0;-.866,7.5104,0;-1.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,4.5104,0;-1.366,5.5104,0;.384,5.9434,0;.384,5.0774,0;-1.299,7.7604,0;-2.116,4.0774,0;
Duplicates	CHEMBL108315_p0;CHEMBL320097_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108315_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108315_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108315_p0.sdf