CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42697_p0 (13162)

Formula C₁₃H₂₀N₂O₃

MW 252.31

InChIKey OGMKEJTXCCFISS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.1

logP -0.2771

PSA 84.75

MR 71.1398

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.04996

PM7_Total_Energy_ev -3124.43958

PM7_Electronic_Energy_ev -21294.23434

PM7_Dipole_Debye 2.3459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev 0.292

PM7_COSMO_Area_square_ang 285.32

PM7_COSMO_Volue_cubic_ang 316.83

PM7_Electron_Affinity_ev -0.292

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 9.616

PM7_Global_Hardness_ev 4.808

PM7_Global_Softness_ev 0.2079866888519135

PM7_Chemical_Potential_ev -4.516

PM7_Electronigativity_ev 4.516

PM7_Back_Donation_Energy_ev -1.202

PM7_Electrophilicity_ev 2.1208668885191346

OPENEYE_Name (2~{R},3~{R},4~{S})-2-[[[(1~{S})-2-hydroxy-1-phenyl-ethyl]amino]methyl]pyrrolidine-3,4-diol

SMILES c1ccc(cc1)C(CO)NCC2C(C(CN2)O)O

Canonical_SMILES OC[C@H](c1ccccc1)NC[C@H]1NC[C@@H]([C@@H]1O)O

InChI 1/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2

InChI_3D 1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11-,12+,13-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,11,7,12,6,10,13,8,9,15,14,18,16,17/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;;s6s12;s7s10;s11s13;s8;s9;s12;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;/rC:7.4512,3.3268,0;6.9547,4.1949,0;6.9528,2.4599,0;5.9495,4.1959,0;5.9476,2.4609,0;5.4408,3.329,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;3.6919,4.3308,0;3.6908,3.3308,0;.5008,1.5426,0;2.6908,3.3319,0;.1814,-1.7406,0;2.7127,-.3666,0;3.693,5.3308,0;7.9512,3.3263,0;7.2057,4.6272,0;7.203,2.027,0;5.7012,4.63,0;5.6984,2.0275,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;4.1919,4.3303,0;3.1919,4.3314,0;3.6903,2.8308,0;.5,2.0426,0;2.4413,3.7652,0;-.2234,-2.0341,0;2.8664,-.8424,0;4.1262,5.5804,0;

Duplicates ChEBI42697_p0;ChEBI42787_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42697_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42697_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42697_p0.sdf

Formula	C₁₃H₂₀N₂O₃
MW	252.31
InChIKey	OGMKEJTXCCFISS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.1
logP	-0.2771
PSA	84.75
MR	71.1398
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.04996
PM7_Total_Energy_ev	-3124.43958
PM7_Electronic_Energy_ev	-21294.23434
PM7_Dipole_Debye	2.3459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	0.292
PM7_COSMO_Area_square_ang	285.32
PM7_COSMO_Volue_cubic_ang	316.83
PM7_Electron_Affinity_ev	-0.292
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	9.616
PM7_Global_Hardness_ev	4.808
PM7_Global_Softness_ev	0.2079866888519135
PM7_Chemical_Potential_ev	-4.516
PM7_Electronigativity_ev	4.516
PM7_Back_Donation_Energy_ev	-1.202
PM7_Electrophilicity_ev	2.1208668885191346
OPENEYE_Name	(2~{R},3~{R},4~{S})-2-[[[(1~{S})-2-hydroxy-1-phenyl-ethyl]amino]methyl]pyrrolidine-3,4-diol
SMILES	c1ccc(cc1)C(CO)NCC2C(C(CN2)O)O
Canonical_SMILES	OC[C@H](c1ccccc1)NC[C@H]1NC[C@@H]([C@@H]1O)O
InChI	1/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2
InChI_3D	1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11-,12+,13-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,11,7,12,6,10,13,8,9,15,14,18,16,17/E:(2,3)(4,5)/rA:38cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;;s6s12;s7s10;s11s13;s8;s9;s12;s1;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;/rC:7.4512,3.3268,0;6.9547,4.1949,0;6.9528,2.4599,0;5.9495,4.1959,0;5.9476,2.4609,0;5.4408,3.329,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;3.6919,4.3308,0;3.6908,3.3308,0;.5008,1.5426,0;2.6908,3.3319,0;.1814,-1.7406,0;2.7127,-.3666,0;3.693,5.3308,0;7.9512,3.3263,0;7.2057,4.6272,0;7.203,2.027,0;5.7012,4.63,0;5.6984,2.0275,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;4.1919,4.3303,0;3.1919,4.3314,0;3.6903,2.8308,0;.5,2.0426,0;2.4413,3.7652,0;-.2234,-2.0341,0;2.8664,-.8424,0;4.1262,5.5804,0;
Duplicates	ChEBI42697_p0;ChEBI42787_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42697_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42697_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42697_p0.sdf