CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185365_p7 (2527146)

Formula C₁₁H₁₆NO₃

MW 210.25

InChIKey WOGBPTSLHJLKOL-YUORIWCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP -0.2578

PSA 77.3

MR 59.5698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.99063

PM7_Total_Energy_ev -2632.29179

PM7_Electronic_Energy_ev -16989.7346

PM7_Dipole_Debye 4.95361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.041

PM7_LUMO_Energy_ev -3.638

PM7_COSMO_Area_square_ang 228.65

PM7_COSMO_Volue_cubic_ang 255.4

PM7_Electron_Affinity_ev 3.638

PM7_Ionization_Energy_ev 13.041

PM7_Energy_Gap_ev 9.403

PM7_Global_Hardness_ev 4.7015

PM7_Global_Softness_ev 0.2126980750824205

PM7_Chemical_Potential_ev -8.3395

PM7_Electronigativity_ev 8.3395

PM7_Back_Donation_Energy_ev -1.175375

PM7_Electrophilicity_ev 7.396284191215569

OPENEYE_Name (2~{R},3~{R},4~{R})-2-(hydroxymethyl)-2-phenyl-pyrrolidin-1-ium-3,4-diol

SMILES c1ccc(cc1)C2(C(C(C[NH2+]2)O)O)CO

Canonical_SMILES OC[C@]1([NH2+]C[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/p+1/fC11H16NO3/h12H/q+1

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/p+1/t9-,10+,11+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,11,6,8,9,10,12,15,13,14/E:(2,3)(4,5)/F:m/E:m/rA:31cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/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;s12;/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;.1654,1.9134,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;.835,1.9145,0;

Duplicates CHEMBL5185365_p7;CHEMBL5189075_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185365_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185365_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185365_p7.sdf

Formula	C₁₁H₁₆NO₃
MW	210.25
InChIKey	WOGBPTSLHJLKOL-YUORIWCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	-0.2578
PSA	77.3
MR	59.5698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.99063
PM7_Total_Energy_ev	-2632.29179
PM7_Electronic_Energy_ev	-16989.7346
PM7_Dipole_Debye	4.95361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.041
PM7_LUMO_Energy_ev	-3.638
PM7_COSMO_Area_square_ang	228.65
PM7_COSMO_Volue_cubic_ang	255.4
PM7_Electron_Affinity_ev	3.638
PM7_Ionization_Energy_ev	13.041
PM7_Energy_Gap_ev	9.403
PM7_Global_Hardness_ev	4.7015
PM7_Global_Softness_ev	0.2126980750824205
PM7_Chemical_Potential_ev	-8.3395
PM7_Electronigativity_ev	8.3395
PM7_Back_Donation_Energy_ev	-1.175375
PM7_Electrophilicity_ev	7.396284191215569
OPENEYE_Name	(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-2-phenyl-pyrrolidin-1-ium-3,4-diol
SMILES	c1ccc(cc1)C2(C(C(C[NH2+]2)O)O)CO
Canonical_SMILES	OC[C@]1([NH2+]C[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/p+1/fC11H16NO3/h12H/q+1
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/p+1/t9-,10+,11+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,11,6,8,9,10,12,15,13,14/E:(2,3)(4,5)/F:m/E:m/rA:31cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHH/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;s12;/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;.1654,1.9134,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;.835,1.9145,0;
Duplicates	CHEMBL5185365_p7;CHEMBL5189075_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185365_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185365_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185365_p7.sdf