CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189764_m1_p0 (2531878)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey ZYKVHGYTSPUHNA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.3815

PSA 52.49

MR 52.7553

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.95509

PM7_Total_Energy_ev -2180.15617

PM7_Electronic_Energy_ev -12570.59278

PM7_Dipole_Debye 2.14719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev 0.163

PM7_COSMO_Area_square_ang 208.51

PM7_COSMO_Volue_cubic_ang 220.68

PM7_Electron_Affinity_ev -0.163

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 9.769

PM7_Global_Hardness_ev 4.8845

PM7_Global_Softness_ev 0.20472924557273006

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.221125

PM7_Electrophilicity_ev 2.281969725662811

OPENEYE_Name (2~{R},3~{R},4~{R})-2-phenylpyrrolidine-3,4-diol

SMILES c1ccc(cc1)C2C(C(CN2)O)O

Canonical_SMILES O[C@H]1[C@H](O)CN[C@@H]1c1ccccc1

InChI 1/C10H13NO2/c12-8-6-11-9(10(8)13)7-4-2-1-3-5-7/h1-5,8-13H,6H2

InChI_3D 1S/C10H13NO2/c12-8-6-11-9(10(8)13)7-4-2-1-3-5-7/h1-5,8-13H,6H2/t8-,9-,10+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,9,8,10,11,12,13/E:(2,3)(4,5)/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8s9;s7s8;s9;s10;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s12;s13;/rC:3.197,4.2064,0;3.6986,3.3413,0;2.1969,4.2104,0;3.195,2.4713,0;1.6934,3.3404,0;2.1899,2.4664,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.4474,4.6391,0;4.1986,3.3415,0;1.948,4.644,0;3.4459,2.0387,0;1.1934,3.3424,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;.5,2.0426,0;-.2234,-2.0341,0;2.8664,-.8424,0;

Duplicates CHEMBL5189764_m1_p0;CHEMBL5199229_p0;CHEMBL5199608_m1_p0;CHEMBL5222053_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189764_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189764_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189764_m1_p0.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	ZYKVHGYTSPUHNA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.3815
PSA	52.49
MR	52.7553
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.95509
PM7_Total_Energy_ev	-2180.15617
PM7_Electronic_Energy_ev	-12570.59278
PM7_Dipole_Debye	2.14719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	0.163
PM7_COSMO_Area_square_ang	208.51
PM7_COSMO_Volue_cubic_ang	220.68
PM7_Electron_Affinity_ev	-0.163
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	9.769
PM7_Global_Hardness_ev	4.8845
PM7_Global_Softness_ev	0.20472924557273006
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.221125
PM7_Electrophilicity_ev	2.281969725662811
OPENEYE_Name	(2~{R},3~{R},4~{R})-2-phenylpyrrolidine-3,4-diol
SMILES	c1ccc(cc1)C2C(C(CN2)O)O
Canonical_SMILES	O[C@H]1[C@H](O)CN[C@@H]1c1ccccc1
InChI	1/C10H13NO2/c12-8-6-11-9(10(8)13)7-4-2-1-3-5-7/h1-5,8-13H,6H2
InChI_3D	1S/C10H13NO2/c12-8-6-11-9(10(8)13)7-4-2-1-3-5-7/h1-5,8-13H,6H2/t8-,9-,10+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,9,8,10,11,12,13/E:(2,3)(4,5)/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8s9;s7s8;s9;s10;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s12;s13;/rC:3.197,4.2064,0;3.6986,3.3413,0;2.1969,4.2104,0;3.195,2.4713,0;1.6934,3.3404,0;2.1899,2.4664,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.4474,4.6391,0;4.1986,3.3415,0;1.948,4.644,0;3.4459,2.0387,0;1.1934,3.3424,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;.5,2.0426,0;-.2234,-2.0341,0;2.8664,-.8424,0;
Duplicates	CHEMBL5189764_m1_p0;CHEMBL5199229_p0;CHEMBL5199608_m1_p0;CHEMBL5222053_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189764_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189764_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189764_m1_p0.sdf