CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197630_p0 (2540511)

Formula C₁₂H₁₇NO₄

MW 239.27

InChIKey ZIJKOKJAWVSURB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP -0.4634

PSA 81.95

MR 65.0991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.43894

PM7_Total_Energy_ev -3069.79671

PM7_Electronic_Energy_ev -20050.79587

PM7_Dipole_Debye 3.06941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev 0.447

PM7_COSMO_Area_square_ang 257.75

PM7_COSMO_Volue_cubic_ang 285.81

PM7_Electron_Affinity_ev -0.447

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 9.081

PM7_Global_Hardness_ev 4.5405

PM7_Global_Softness_ev 0.22024006166721727

PM7_Chemical_Potential_ev -4.0935

PM7_Electronigativity_ev 4.0935

PM7_Back_Donation_Energy_ev -1.135125

PM7_Electrophilicity_ev 1.8452529732408325

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

SMILES c1cc(ccc1C2(C(C(CN2)O)O)CO)OC

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

InChI 1/C12H17NO4/c1-17-9-4-2-8(3-5-9)12(7-14)11(16)10(15)6-13-12/h2-5,10-11,13-16H,6-7H2,1H3

InChI_3D 1S/C12H17NO4/c1-17-9-4-2-8(3-5-9)12(7-14)11(16)10(15)6-13-12/h2-5,10-11,13-16H,6-7H2,1H3/t10-,11+,12+/m1/s1

AuxInfo 1/0/N:11,1,2,3,4,7,12,5,6,8,9,10,13,16,14,15,17/E:(2,3)(4,5)/rA:34cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s5s9;;s10;s7s10;s8;s9;s12;s6s11;s1;s2;s3;s4;s7;s7;s8;s9;s11;s11;s11;s12;s12;s13;s14;s15;s16;/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;3.1988,5.9384,0;2.9108,.2372,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;3.6979,5.0719,0;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;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;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 CHEMBL5197630_p0;CHEMBL5202712_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197630_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197630_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197630_p0.sdf

Formula	C₁₂H₁₇NO₄
MW	239.27
InChIKey	ZIJKOKJAWVSURB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	-0.4634
PSA	81.95
MR	65.0991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.43894
PM7_Total_Energy_ev	-3069.79671
PM7_Electronic_Energy_ev	-20050.79587
PM7_Dipole_Debye	3.06941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	0.447
PM7_COSMO_Area_square_ang	257.75
PM7_COSMO_Volue_cubic_ang	285.81
PM7_Electron_Affinity_ev	-0.447
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	9.081
PM7_Global_Hardness_ev	4.5405
PM7_Global_Softness_ev	0.22024006166721727
PM7_Chemical_Potential_ev	-4.0935
PM7_Electronigativity_ev	4.0935
PM7_Back_Donation_Energy_ev	-1.135125
PM7_Electrophilicity_ev	1.8452529732408325
OPENEYE_Name	(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-2-(4-methoxyphenyl)pyrrolidine-3,4-diol
SMILES	c1cc(ccc1C2(C(C(CN2)O)O)CO)OC
Canonical_SMILES	OC[C@]1(NC[C@H]([C@@H]1O)O)c1ccc(cc1)OC
InChI	1/C12H17NO4/c1-17-9-4-2-8(3-5-9)12(7-14)11(16)10(15)6-13-12/h2-5,10-11,13-16H,6-7H2,1H3
InChI_3D	1S/C12H17NO4/c1-17-9-4-2-8(3-5-9)12(7-14)11(16)10(15)6-13-12/h2-5,10-11,13-16H,6-7H2,1H3/t10-,11+,12+/m1/s1
AuxInfo	1/0/N:11,1,2,3,4,7,12,5,6,8,9,10,13,16,14,15,17/E:(2,3)(4,5)/rA:34cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s5s9;;s10;s7s10;s8;s9;s12;s6s11;s1;s2;s3;s4;s7;s7;s8;s9;s11;s11;s11;s12;s12;s13;s14;s15;s16;/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;3.1988,5.9384,0;2.9108,.2372,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;3.6979,5.0719,0;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;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;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	CHEMBL5197630_p0;CHEMBL5202712_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197630_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197630_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197630_p0.sdf