CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186198_p7 (2528027)

Formula C₁₁H₁₆NO₄

MW 226.25

InChIKey OWBLWUSUABOFPL-IDOUUEABNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP -0.5522

PSA 97.53

MR 61.5928

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.66377

PM7_Total_Energy_ev -2927.53376

PM7_Electronic_Energy_ev -18865.85769

PM7_Dipole_Debye 6.86267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.559

PM7_LUMO_Energy_ev -3.742

PM7_COSMO_Area_square_ang 236.87

PM7_COSMO_Volue_cubic_ang 268.14

PM7_Electron_Affinity_ev 3.742

PM7_Ionization_Energy_ev 12.559

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -8.1505

PM7_Electronigativity_ev 8.1505

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 7.534382471362141

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

SMILES c1cc(ccc1C2(C(C(C[NH2+]2)O)O)CO)O

Canonical_SMILES OC[C@@]1([NH2+]C[C@@H]([C@H]1O)O)c1ccc(cc1)O

InChI 1/C11H15NO4/c13-6-11(10(16)9(15)5-12-11)7-1-3-8(14)4-2-7/h1-4,9-10,12-16H,5-6H2/p+1/fC11H16NO4/h12H/q+1

InChI_3D 1S/C11H15NO4/c13-6-11(10(16)9(15)5-12-11)7-1-3-8(14)4-2-7/h1-4,9-10,12-16H,5-6H2/p+1/t9-,10+,11+/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,11,5,6,8,9,10,12,16,13,14,15/E:(1,2)(3,4)/F:m/E:m/rA:32cCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s5s9;s10;s7s10;s6;s8;s9;s11;s1;s2;s3;s4;s7;s7;s8;s9;s11;s11;s12;s13;s14;s15;s16;s12;/rC:1.6883,3.3315,0;3.1899,2.4624,0;2.1918,4.2015,0;3.6935,3.3324,0;2.1899,2.4664,0;3.197,4.2064,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.9108,.2372,0;.5008,1.5426,0;3.6979,5.0719,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;1.1883,3.3314,0;3.4388,2.0288,0;1.941,4.6341,0;4.1935,3.3304,0;-.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;3.4483,5.5052,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;.835,1.9145,0;

Duplicates CHEMBL5186198_p7;CHEMBL5203897_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186198_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186198_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186198_p7.sdf

Formula	C₁₁H₁₆NO₄
MW	226.25
InChIKey	OWBLWUSUABOFPL-IDOUUEABNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	-0.5522
PSA	97.53
MR	61.5928
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.66377
PM7_Total_Energy_ev	-2927.53376
PM7_Electronic_Energy_ev	-18865.85769
PM7_Dipole_Debye	6.86267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.559
PM7_LUMO_Energy_ev	-3.742
PM7_COSMO_Area_square_ang	236.87
PM7_COSMO_Volue_cubic_ang	268.14
PM7_Electron_Affinity_ev	3.742
PM7_Ionization_Energy_ev	12.559
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-8.1505
PM7_Electronigativity_ev	8.1505
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	7.534382471362141
OPENEYE_Name	(2~{S},3~{S},4~{S})-2-(hydroxymethyl)-2-(4-hydroxyphenyl)pyrrolidin-1-ium-3,4-diol
SMILES	c1cc(ccc1C2(C(C(C[NH2+]2)O)O)CO)O
Canonical_SMILES	OC[C@@]1([NH2+]C[C@@H]([C@H]1O)O)c1ccc(cc1)O
InChI	1/C11H15NO4/c13-6-11(10(16)9(15)5-12-11)7-1-3-8(14)4-2-7/h1-4,9-10,12-16H,5-6H2/p+1/fC11H16NO4/h12H/q+1
InChI_3D	1S/C11H15NO4/c13-6-11(10(16)9(15)5-12-11)7-1-3-8(14)4-2-7/h1-4,9-10,12-16H,5-6H2/p+1/t9-,10+,11+/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,11,5,6,8,9,10,12,16,13,14,15/E:(1,2)(3,4)/F:m/E:m/rA:32cCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s5s9;s10;s7s10;s6;s8;s9;s11;s1;s2;s3;s4;s7;s7;s8;s9;s11;s11;s12;s13;s14;s15;s16;s12;/rC:1.6883,3.3315,0;3.1899,2.4624,0;2.1918,4.2015,0;3.6935,3.3324,0;2.1899,2.4664,0;3.197,4.2064,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.9108,.2372,0;.5008,1.5426,0;3.6979,5.0719,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;1.1883,3.3314,0;3.4388,2.0288,0;1.941,4.6341,0;4.1935,3.3304,0;-.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;3.4483,5.5052,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;.835,1.9145,0;
Duplicates	CHEMBL5186198_p7;CHEMBL5203897_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186198_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186198_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186198_p7.sdf