CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185365_p0 (2527145)

Formula C₁₁H₁₅NO₃

MW 209.24

InChIKey WOGBPTSLHJLKOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP -0.472

PSA 72.72

MR 58.6071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.67917

PM7_Total_Energy_ev -2624.88189

PM7_Electronic_Energy_ev -16527.2917

PM7_Dipole_Debye 3.8957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev 0.458

PM7_COSMO_Area_square_ang 228.05

PM7_COSMO_Volue_cubic_ang 252.41

PM7_Electron_Affinity_ev -0.458

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 9.684

PM7_Global_Hardness_ev 4.842

PM7_Global_Softness_ev 0.20652622883106153

PM7_Chemical_Potential_ev -4.384

PM7_Electronigativity_ev 4.384

PM7_Back_Donation_Energy_ev -1.2105

PM7_Electrophilicity_ev 1.9846608839322595

OPENEYE_Name (2~{R},3~{R},4~{R})-2-(hydroxymethyl)-2-phenyl-pyrrolidine-3,4-diol

SMILES c1ccc(cc1)C2(C(C(CN2)O)O)CO

Canonical_SMILES OC[C@]1(NC[C@H]([C@@H]1O)O)c1ccccc1

InChI 1/C11H15NO3/c13-7-11(8-4-2-1-3-5-8)10(15)9(14)6-12-11/h1-5,9-10,12-15H,6-7H2

InChI_3D 1S/C11H15NO3/c13-7-11(8-4-2-1-3-5-8)10(15)9(14)6-12-11/h1-5,9-10,12-15H,6-7H2/t9-,10+,11+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,11,6,8,9,10,12,15,13,14/E:(2,3)(4,5)/rA:30cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s6s9;s10;s7s10;s8;s9;s11;s1;s2;s3;s4;s5;s7;s7;s8;s9;s11;s11;s12;s13;s14;s15;/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;;1.0015,0,0;1.3133,.9518,0;2.9108,.2372,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;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;-.4893,-.1031,0;.9488,-.4972,0;3.1149,.6937,0;2.7066,-.2192,0;.5,2.0426,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;

Duplicates CHEMBL5185365_p0;CHEMBL5189075_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185365_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185365_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185365_p0.sdf

Formula	C₁₁H₁₅NO₃
MW	209.24
InChIKey	WOGBPTSLHJLKOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	-0.472
PSA	72.72
MR	58.6071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.67917
PM7_Total_Energy_ev	-2624.88189
PM7_Electronic_Energy_ev	-16527.2917
PM7_Dipole_Debye	3.8957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	0.458
PM7_COSMO_Area_square_ang	228.05
PM7_COSMO_Volue_cubic_ang	252.41
PM7_Electron_Affinity_ev	-0.458
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	9.684
PM7_Global_Hardness_ev	4.842
PM7_Global_Softness_ev	0.20652622883106153
PM7_Chemical_Potential_ev	-4.384
PM7_Electronigativity_ev	4.384
PM7_Back_Donation_Energy_ev	-1.2105
PM7_Electrophilicity_ev	1.9846608839322595
OPENEYE_Name	(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-2-phenyl-pyrrolidine-3,4-diol
SMILES	c1ccc(cc1)C2(C(C(CN2)O)O)CO
Canonical_SMILES	OC[C@]1(NC[C@H]([C@@H]1O)O)c1ccccc1
InChI	1/C11H15NO3/c13-7-11(8-4-2-1-3-5-8)10(15)9(14)6-12-11/h1-5,9-10,12-15H,6-7H2
InChI_3D	1S/C11H15NO3/c13-7-11(8-4-2-1-3-5-8)10(15)9(14)6-12-11/h1-5,9-10,12-15H,6-7H2/t9-,10+,11+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,11,6,8,9,10,12,15,13,14/E:(2,3)(4,5)/rA:30cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s6s9;s10;s7s10;s8;s9;s11;s1;s2;s3;s4;s5;s7;s7;s8;s9;s11;s11;s12;s13;s14;s15;/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;;1.0015,0,0;1.3133,.9518,0;2.9108,.2372,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;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;-.4893,-.1031,0;.9488,-.4972,0;3.1149,.6937,0;2.7066,-.2192,0;.5,2.0426,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;
Duplicates	CHEMBL5185365_p0;CHEMBL5189075_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185365_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185365_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185365_p0.sdf