CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195202_p0 (2537888)

Formula C₁₂H₁₇NO₄

MW 239.27

InChIKey BPGFCZZNEXHQIZ-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 -130.3808

PM7_Total_Energy_ev -3069.78026

PM7_Electronic_Energy_ev -20306.14726

PM7_Dipole_Debye 5.08471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev 0.393

PM7_COSMO_Area_square_ang 256.59

PM7_COSMO_Volue_cubic_ang 285.78

PM7_Electron_Affinity_ev -0.393

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 9.089

PM7_Global_Hardness_ev 4.5445

PM7_Global_Softness_ev 0.22004620970403785

PM7_Chemical_Potential_ev -4.1515

PM7_Electronigativity_ev 4.1515

PM7_Back_Donation_Energy_ev -1.136125

PM7_Electrophilicity_ev 1.8962429585212894

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

SMILES c1cc(cc(c1)OC)C2(C(C(CN2)O)O)CO

Canonical_SMILES OC[C@]1(NC[C@H]([C@@H]1O)O)c1cccc(c1)OC

InChI 1/C12H17NO4/c1-17-9-4-2-3-8(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/c1-17-9-4-2-3-8(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/rA:34cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;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:3.6946,3.3301,0;3.1899,2.4668,0;3.1942,4.2019,0;1.6895,3.3382,0;2.1899,2.4664,0;2.1891,4.2104,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.6913,5.0802,0;2.9108,.2372,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;1.6913,5.0777,0;4.1946,3.3281,0;3.4389,2.0332,0;3.4466,4.6336,0;1.1895,3.338,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;.6901,4.5802,0;.6926,5.5802,0;.1913,5.0814,0;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 CHEMBL5195202_p0;CHEMBL5199880_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195202_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195202_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195202_p0.sdf

Formula	C₁₂H₁₇NO₄
MW	239.27
InChIKey	BPGFCZZNEXHQIZ-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	-130.3808
PM7_Total_Energy_ev	-3069.78026
PM7_Electronic_Energy_ev	-20306.14726
PM7_Dipole_Debye	5.08471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	0.393
PM7_COSMO_Area_square_ang	256.59
PM7_COSMO_Volue_cubic_ang	285.78
PM7_Electron_Affinity_ev	-0.393
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	9.089
PM7_Global_Hardness_ev	4.5445
PM7_Global_Softness_ev	0.22004620970403785
PM7_Chemical_Potential_ev	-4.1515
PM7_Electronigativity_ev	4.1515
PM7_Back_Donation_Energy_ev	-1.136125
PM7_Electrophilicity_ev	1.8962429585212894
OPENEYE_Name	(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-2-(3-methoxyphenyl)pyrrolidine-3,4-diol
SMILES	c1cc(cc(c1)OC)C2(C(C(CN2)O)O)CO
Canonical_SMILES	OC[C@]1(NC[C@H]([C@@H]1O)O)c1cccc(c1)OC
InChI	1/C12H17NO4/c1-17-9-4-2-3-8(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/c1-17-9-4-2-3-8(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/rA:34cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;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:3.6946,3.3301,0;3.1899,2.4668,0;3.1942,4.2019,0;1.6895,3.3382,0;2.1899,2.4664,0;2.1891,4.2104,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.6913,5.0802,0;2.9108,.2372,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;1.6913,5.0777,0;4.1946,3.3281,0;3.4389,2.0332,0;3.4466,4.6336,0;1.1895,3.338,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;.6901,4.5802,0;.6926,5.5802,0;.1913,5.0814,0;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	CHEMBL5195202_p0;CHEMBL5199880_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195202_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195202_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195202_p0.sdf