CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198563_p7 (2541486)

Formula C₉H₂₀NO₃

MW 190.26

InChIKey WFWDQINWGQVJDA-HRXYKAQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 4

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 -0.67

logP -0.2243

PSA 77.3

MR 54.4658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.04912

PM7_Total_Energy_ev -2441.53473

PM7_Electronic_Energy_ev -15419.56104

PM7_Dipole_Debye 4.97972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.399

PM7_LUMO_Energy_ev -3.71

PM7_COSMO_Area_square_ang 229.35

PM7_COSMO_Volue_cubic_ang 249.12

PM7_Electron_Affinity_ev 3.71

PM7_Ionization_Energy_ev 14.399

PM7_Energy_Gap_ev 10.689

PM7_Global_Hardness_ev 5.3445

PM7_Global_Softness_ev 0.1871082421180653

PM7_Chemical_Potential_ev -9.0545

PM7_Electronigativity_ev 9.0545

PM7_Back_Donation_Energy_ev -1.336125

PM7_Electrophilicity_ev 7.669938277668631

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

SMILES C1C(C(C([NH2+]1)(CCCC)CO)O)O

Canonical_SMILES CCCC[C@@]1(CO)[NH2+]C[C@@H]([C@H]1O)O

InChI 1/C9H19NO3/c1-2-3-4-9(6-11)8(13)7(12)5-10-9/h7-8,10-13H,2-6H2,1H3/p+1/fC9H20NO3/h10H/q+1

InChI_3D 1S/C9H19NO3/c1-2-3-4-9(6-11)8(13)7(12)5-10-9/h7-8,10-13H,2-6H2,1H3/p+1/t7-,8+,9-/m0/s1

AuxInfo 1/1/N:5,8,9,6,1,7,2,3,4,10,13,11,12/F:m/rA:33cCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s4;s5;s6s8;s1s4;s2;s3;s7;s1;s1;s2;s3;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s10;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.5842,3.6846,0;1.8142,1.8173,0;2.9108,.2372,0;1.4497,3.1837,0;2.3151,2.6828,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;.3337,3.2519,0;.8346,4.1174,0;.1514,3.9351,0;1.3815,2.0678,0;2.247,1.5668,0;3.1149,.6937,0;2.7066,-.2192,0;1.7001,3.6165,0;1.1992,2.751,0;2.5656,3.1155,0;2.7479,2.4323,0;.1654,1.9134,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;.835,1.9145,0;

Duplicates CHEMBL5198563_p7;CHEMBL5207259_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198563_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198563_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198563_p7.sdf

Formula	C₉H₂₀NO₃
MW	190.26
InChIKey	WFWDQINWGQVJDA-HRXYKAQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	4
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	-0.67
logP	-0.2243
PSA	77.3
MR	54.4658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.04912
PM7_Total_Energy_ev	-2441.53473
PM7_Electronic_Energy_ev	-15419.56104
PM7_Dipole_Debye	4.97972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.399
PM7_LUMO_Energy_ev	-3.71
PM7_COSMO_Area_square_ang	229.35
PM7_COSMO_Volue_cubic_ang	249.12
PM7_Electron_Affinity_ev	3.71
PM7_Ionization_Energy_ev	14.399
PM7_Energy_Gap_ev	10.689
PM7_Global_Hardness_ev	5.3445
PM7_Global_Softness_ev	0.1871082421180653
PM7_Chemical_Potential_ev	-9.0545
PM7_Electronigativity_ev	9.0545
PM7_Back_Donation_Energy_ev	-1.336125
PM7_Electrophilicity_ev	7.669938277668631
OPENEYE_Name	(2~{S},3~{S},4~{S})-2-butyl-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol
SMILES	C1C(C(C([NH2+]1)(CCCC)CO)O)O
Canonical_SMILES	CCCC[C@@]1(CO)[NH2+]C[C@@H]([C@H]1O)O
InChI	1/C9H19NO3/c1-2-3-4-9(6-11)8(13)7(12)5-10-9/h7-8,10-13H,2-6H2,1H3/p+1/fC9H20NO3/h10H/q+1
InChI_3D	1S/C9H19NO3/c1-2-3-4-9(6-11)8(13)7(12)5-10-9/h7-8,10-13H,2-6H2,1H3/p+1/t7-,8+,9-/m0/s1
AuxInfo	1/1/N:5,8,9,6,1,7,2,3,4,10,13,11,12/F:m/rA:33cCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s4;s5;s6s8;s1s4;s2;s3;s7;s1;s1;s2;s3;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s10;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.5842,3.6846,0;1.8142,1.8173,0;2.9108,.2372,0;1.4497,3.1837,0;2.3151,2.6828,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;.3337,3.2519,0;.8346,4.1174,0;.1514,3.9351,0;1.3815,2.0678,0;2.247,1.5668,0;3.1149,.6937,0;2.7066,-.2192,0;1.7001,3.6165,0;1.1992,2.751,0;2.5656,3.1155,0;2.7479,2.4323,0;.1654,1.9134,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;.835,1.9145,0;
Duplicates	CHEMBL5198563_p7;CHEMBL5207259_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198563_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198563_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198563_p7.sdf