CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198563_p0 (2541485)

Formula C₉H₁₉NO₃

MW 189.25

InChIKey WFWDQINWGQVJDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP -0.4385

PSA 72.72

MR 53.5031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.46845

PM7_Total_Energy_ev -2434.2189

PM7_Electronic_Energy_ev -14980.84741

PM7_Dipole_Debye 3.00851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev 2.046

PM7_COSMO_Area_square_ang 228.42

PM7_COSMO_Volue_cubic_ang 246.55

PM7_Electron_Affinity_ev -2.046

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 11.485

PM7_Global_Hardness_ev 5.7425

PM7_Global_Softness_ev 0.174140182847192

PM7_Chemical_Potential_ev -3.6965

PM7_Electronigativity_ev 3.6965

PM7_Back_Donation_Energy_ev -1.435625

PM7_Electrophilicity_ev 1.189735502829778

OPENEYE_Name (2~{S},3~{S},4~{S})-2-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol

SMILES C1C(C(C(N1)(CCCC)CO)O)O

Canonical_SMILES CCCC[C@@]1(CO)NC[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

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/t7-,8+,9-/m0/s1

AuxInfo 1/0/N:5,8,9,6,1,7,2,3,4,10,13,11,12/rA:32cCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/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;/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;.5,2.0426,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;

Duplicates CHEMBL5198563_p0;CHEMBL5207259_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198563_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198563_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198563_p0.sdf

Formula	C₉H₁₉NO₃
MW	189.25
InChIKey	WFWDQINWGQVJDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	-0.4385
PSA	72.72
MR	53.5031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.46845
PM7_Total_Energy_ev	-2434.2189
PM7_Electronic_Energy_ev	-14980.84741
PM7_Dipole_Debye	3.00851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	2.046
PM7_COSMO_Area_square_ang	228.42
PM7_COSMO_Volue_cubic_ang	246.55
PM7_Electron_Affinity_ev	-2.046
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	11.485
PM7_Global_Hardness_ev	5.7425
PM7_Global_Softness_ev	0.174140182847192
PM7_Chemical_Potential_ev	-3.6965
PM7_Electronigativity_ev	3.6965
PM7_Back_Donation_Energy_ev	-1.435625
PM7_Electrophilicity_ev	1.189735502829778
OPENEYE_Name	(2~{S},3~{S},4~{S})-2-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILES	C1C(C(C(N1)(CCCC)CO)O)O
Canonical_SMILES	CCCC[C@@]1(CO)NC[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
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/t7-,8+,9-/m0/s1
AuxInfo	1/0/N:5,8,9,6,1,7,2,3,4,10,13,11,12/rA:32cCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/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;/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;.5,2.0426,0;-.2234,-2.0341,0;2.1331,-.6853,0;4.2286,.1221,0;
Duplicates	CHEMBL5198563_p0;CHEMBL5207259_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198563_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198563_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198563_p0.sdf