CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190078_p7 (104178)

Formula C₅H₁₂NO₃

MW 134.15

InChIKey OQEBIHBLFRADNM-HZJANNGINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

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 -2.54

logP -1.7847

PSA 77.3

MR 35.1998

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.03127

PM7_Total_Energy_ev -1841.34048

PM7_Electronic_Energy_ev -9081.84786

PM7_Dipole_Debye 7.30172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.937

PM7_LUMO_Energy_ev -4.323

PM7_COSMO_Area_square_ang 159.58

PM7_COSMO_Volue_cubic_ang 161.37

PM7_Electron_Affinity_ev 4.323

PM7_Ionization_Energy_ev 14.937

PM7_Energy_Gap_ev 10.614

PM7_Global_Hardness_ev 5.307

PM7_Global_Softness_ev 0.1884303749764462

PM7_Chemical_Potential_ev -9.63

PM7_Electronigativity_ev 9.63

PM7_Back_Donation_Energy_ev -1.32675

PM7_Electrophilicity_ev 8.737224420576597

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

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

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

InChI 1/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/p+1/fC5H12NO3/h6H/q+1

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

AuxInfo 1/1/N:1,5,4,2,3,6,9,7,8/F:m/rA:21cCCCCCN+OOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s4;s2;s3;s5;s1;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;s6;/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;.1654,1.9134,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.4413,3.7652,0;.835,1.9145,0;

Duplicates ChEBI190078_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190078_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190078_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190078_p7.sdf

Formula	C₅H₁₂NO₃
MW	134.15
InChIKey	OQEBIHBLFRADNM-HZJANNGINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
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	-2.54
logP	-1.7847
PSA	77.3
MR	35.1998
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.03127
PM7_Total_Energy_ev	-1841.34048
PM7_Electronic_Energy_ev	-9081.84786
PM7_Dipole_Debye	7.30172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.937
PM7_LUMO_Energy_ev	-4.323
PM7_COSMO_Area_square_ang	159.58
PM7_COSMO_Volue_cubic_ang	161.37
PM7_Electron_Affinity_ev	4.323
PM7_Ionization_Energy_ev	14.937
PM7_Energy_Gap_ev	10.614
PM7_Global_Hardness_ev	5.307
PM7_Global_Softness_ev	0.1884303749764462
PM7_Chemical_Potential_ev	-9.63
PM7_Electronigativity_ev	9.63
PM7_Back_Donation_Energy_ev	-1.32675
PM7_Electrophilicity_ev	8.737224420576597
OPENEYE_Name	(2~{R},3~{R},4~{S})-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol
SMILES	C1C(C(C([NH2+]1)CO)O)O
Canonical_SMILES	OC[C@H]1[NH2+]C[C@@H]([C@@H]1O)O
InChI	1/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/p+1/fC5H12NO3/h6H/q+1
InChI_3D	1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/p+1/t3-,4+,5-/m1/s1
AuxInfo	1/1/N:1,5,4,2,3,6,9,7,8/F:m/rA:21cCCCCCN+OOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s4;s2;s3;s5;s1;s1;s2;s3;s4;s5;s5;s6;s7;s8;s9;s6;/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;.1654,1.9134,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.4413,3.7652,0;.835,1.9145,0;
Duplicates	ChEBI190078_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190078_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190078_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190078_p7.sdf