CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197630_p7 (2540512)

Formula C₁₂H₁₈NO₄

MW 240.28

InChIKey ZIJKOKJAWVSURB-IFQKDLGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP -0.2492

PSA 86.53

MR 66.0618

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.46995

PM7_Total_Energy_ev -3077.28172

PM7_Electronic_Energy_ev -20529.54192

PM7_Dipole_Debye 7.30009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.054

PM7_LUMO_Energy_ev -3.453

PM7_COSMO_Area_square_ang 257.72

PM7_COSMO_Volue_cubic_ang 287.75

PM7_Electron_Affinity_ev 3.453

PM7_Ionization_Energy_ev 12.054

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -7.7535

PM7_Electronigativity_ev 7.7535

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 6.9895084583188005

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

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

Canonical_SMILES OC[C@]1([NH2+]C[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/p+1/fC12H18NO4/h13H/q+1

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/p+1/t10-,11+,12+/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,7,12,5,6,8,9,10,13,16,14,15,17/E:(2,3)(4,5)/F:m/E:m/rA:35cCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/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;s13;/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;.1654,1.9134,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;.835,1.9145,0;

Duplicates CHEMBL5197630_p7;CHEMBL5202712_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197630_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197630_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197630_p7.sdf

Formula	C₁₂H₁₈NO₄
MW	240.28
InChIKey	ZIJKOKJAWVSURB-IFQKDLGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	-0.2492
PSA	86.53
MR	66.0618
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.46995
PM7_Total_Energy_ev	-3077.28172
PM7_Electronic_Energy_ev	-20529.54192
PM7_Dipole_Debye	7.30009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.054
PM7_LUMO_Energy_ev	-3.453
PM7_COSMO_Area_square_ang	257.72
PM7_COSMO_Volue_cubic_ang	287.75
PM7_Electron_Affinity_ev	3.453
PM7_Ionization_Energy_ev	12.054
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-7.7535
PM7_Electronigativity_ev	7.7535
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	6.9895084583188005
OPENEYE_Name	(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-2-(4-methoxyphenyl)pyrrolidin-1-ium-3,4-diol
SMILES	c1cc(ccc1C2(C(C(C[NH2+]2)O)O)CO)OC
Canonical_SMILES	OC[C@]1([NH2+]C[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/p+1/fC12H18NO4/h13H/q+1
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/p+1/t10-,11+,12+/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,7,12,5,6,8,9,10,13,16,14,15,17/E:(2,3)(4,5)/F:m/E:m/rA:35cCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/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;s13;/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;.1654,1.9134,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;.835,1.9145,0;
Duplicates	CHEMBL5197630_p7;CHEMBL5202712_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197630_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197630_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197630_p7.sdf