CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45008_p0 (13474)

Formula C₁₁H₁₆N₂O₃

MW 224.26

InChIKey SQENVZNKXLCDLF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP -0.0942

PSA 98.74

MR 63.1285

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.08322

PM7_Total_Energy_ev -2824.8961

PM7_Electronic_Energy_ev -17800.06319

PM7_Dipole_Debye 5.91334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0

PM7_COSMO_Area_square_ang 245.96

PM7_COSMO_Volue_cubic_ang 265.88

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -4.3085

PM7_Electronigativity_ev 4.3085

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 2.15425

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-2-(4-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

SMILES c1cc(ccc1C2C(C(C(N2)CO)O)O)N

Canonical_SMILES OC[C@H]1N[C@H]([C@@H]([C@@H]1O)O)c1ccc(cc1)N

InChI 1/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2

InChI_3D 1S/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1

AuxInfo 1/0/N:1,2,3,4,11,5,6,10,7,9,8,13,12,16,15,14/E:(1,2)(3,4)/rA:32cCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s9;s10;s7s10;s6;s8;s9;s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s16;/rC:-.6824,3.3314,0;-2.1837,2.4618,0;-1.1862,4.2012,0;-2.6875,3.3316,0;-1.1837,2.4661,0;-2.1913,4.2057,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;-2.6926,5.071,0;-1.7124,-.3609,0;2.7127,-.3666,0;2.6908,3.3319,0;-.1824,3.3314,0;-2.4324,2.028,0;-.9355,4.6339,0;-3.1875,3.3294,0;-.7634,.7487,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;.5,2.0426,0;-2.4432,5.5044,0;-3.1926,5.0703,0;-1.8677,-.8361,0;2.8664,-.8424,0;2.4413,3.7652,0;

Duplicates ChEBI45008_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45008_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45008_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45008_p0.sdf

Formula	C₁₁H₁₆N₂O₃
MW	224.26
InChIKey	SQENVZNKXLCDLF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	-0.0942
PSA	98.74
MR	63.1285
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.08322
PM7_Total_Energy_ev	-2824.8961
PM7_Electronic_Energy_ev	-17800.06319
PM7_Dipole_Debye	5.91334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0
PM7_COSMO_Area_square_ang	245.96
PM7_COSMO_Volue_cubic_ang	265.88
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-4.3085
PM7_Electronigativity_ev	4.3085
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	2.15425
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-2-(4-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILES	c1cc(ccc1C2C(C(C(N2)CO)O)O)N
Canonical_SMILES	OC[C@H]1N[C@H]([C@@H]([C@@H]1O)O)c1ccc(cc1)N
InChI	1/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2
InChI_3D	1S/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1
AuxInfo	1/0/N:1,2,3,4,11,5,6,10,7,9,8,13,12,16,15,14/E:(1,2)(3,4)/rA:32cCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;s8;s9;s10;s7s10;s6;s8;s9;s11;s1;s2;s3;s4;s7;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s16;/rC:-.6824,3.3314,0;-2.1837,2.4618,0;-1.1862,4.2012,0;-2.6875,3.3316,0;-1.1837,2.4661,0;-2.1913,4.2057,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;-2.6926,5.071,0;-1.7124,-.3609,0;2.7127,-.3666,0;2.6908,3.3319,0;-.1824,3.3314,0;-2.4324,2.028,0;-.9355,4.6339,0;-3.1875,3.3294,0;-.7634,.7487,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;.5,2.0426,0;-2.4432,5.5044,0;-3.1926,5.0703,0;-1.8677,-.8361,0;2.8664,-.8424,0;2.4413,3.7652,0;
Duplicates	ChEBI45008_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45008_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45008_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45008_p0.sdf