CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190078_p0 (104177)

Formula C₅H₁₁NO₃

MW 133.15

InChIKey OQEBIHBLFRADNM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

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 -2.54

logP -1.9989

PSA 72.72

MR 34.2371

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.09579

PM7_Total_Energy_ev -1834.54043

PM7_Electronic_Energy_ev -8808.70855

PM7_Dipole_Debye 5.33695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.917

PM7_LUMO_Energy_ev 1.963

PM7_COSMO_Area_square_ang 157.54

PM7_COSMO_Volue_cubic_ang 157.89

PM7_Electron_Affinity_ev -1.963

PM7_Ionization_Energy_ev 9.917

PM7_Energy_Gap_ev 11.88

PM7_Global_Hardness_ev 5.94

PM7_Global_Softness_ev 0.16835016835016836

PM7_Chemical_Potential_ev -3.977

PM7_Electronigativity_ev 3.977

PM7_Back_Donation_Energy_ev -1.485

PM7_Electrophilicity_ev 1.33135765993266

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

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

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

InChI 1/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2

InChI_3D 1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4+,5-/m1/s1

AuxInfo 1/0/N:1,5,4,2,3,6,9,7,8/rA:20cCCCCCNOOOHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s4;s2;s3;s5;s1;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6908,3.3319,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;.5,2.0426,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.4413,3.7652,0;

Duplicates ChEBI190078_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190078_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190078_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190078_p0.sdf

Formula	C₅H₁₁NO₃
MW	133.15
InChIKey	OQEBIHBLFRADNM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
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	-2.54
logP	-1.9989
PSA	72.72
MR	34.2371
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.09579
PM7_Total_Energy_ev	-1834.54043
PM7_Electronic_Energy_ev	-8808.70855
PM7_Dipole_Debye	5.33695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.917
PM7_LUMO_Energy_ev	1.963
PM7_COSMO_Area_square_ang	157.54
PM7_COSMO_Volue_cubic_ang	157.89
PM7_Electron_Affinity_ev	-1.963
PM7_Ionization_Energy_ev	9.917
PM7_Energy_Gap_ev	11.88
PM7_Global_Hardness_ev	5.94
PM7_Global_Softness_ev	0.16835016835016836
PM7_Chemical_Potential_ev	-3.977
PM7_Electronigativity_ev	3.977
PM7_Back_Donation_Energy_ev	-1.485
PM7_Electrophilicity_ev	1.33135765993266
OPENEYE_Name	(2~{R},3~{R},4~{S})-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILES	C1C(C(C(N1)CO)O)O
Canonical_SMILES	OC[C@H]1NC[C@@H]([C@@H]1O)O
InChI	1/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2
InChI_3D	1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4+,5-/m1/s1
AuxInfo	1/0/N:1,5,4,2,3,6,9,7,8/rA:20cCCCCCNOOOHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s4;s2;s3;s5;s1;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6908,3.3319,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;.5,2.0426,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.4413,3.7652,0;
Duplicates	ChEBI190078_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190078_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190078_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190078_p0.sdf