CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42683_p0 (13160)

Formula C₁₄H₂₂N₂O₃

MW 266.34

InChIKey KHLOMLBNZUMIHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

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 -0.56

logP 0.1114

PSA 84.75

MR 75.9468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.41373

PM7_Total_Energy_ev -3274.0163

PM7_Electronic_Energy_ev -23511.73707

PM7_Dipole_Debye 1.97116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev 0.166

PM7_COSMO_Area_square_ang 297.72

PM7_COSMO_Volue_cubic_ang 339.3

PM7_Electron_Affinity_ev -0.166

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 9.506

PM7_Global_Hardness_ev 4.753

PM7_Global_Softness_ev 0.2103934357248054

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -1.18825

PM7_Electrophilicity_ev 2.2133988007574166

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-[[[(1~{R})-2-hydroxy-1-phenyl-ethyl]amino]methyl]-5-methyl-pyrrolidine-3,4-diol

SMILES c1ccc(cc1)C(CO)NCC2C(C(C(N2)C)O)O

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

InChI 1/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3

InChI_3D 1S/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/t9-,11-,12+,13+,14-/m1/s1

AuxInfo 1/0/N:11,1,2,3,4,5,12,13,9,6,10,14,7,8,16,15,19,17,18/E:(3,4)(5,6)/rA:41cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10;;s6s13;s9s10;s12s14;s7;s8;s13;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;/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;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;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;7.2057,4.6273,0;7.203,2.027,0;5.7012,4.63,0;5.6984,2.0275,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4343,2.8988,0;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 ChEBI42683_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42683_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42683_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42683_p0.sdf

Formula	C₁₄H₂₂N₂O₃
MW	266.34
InChIKey	KHLOMLBNZUMIHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
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	-0.56
logP	0.1114
PSA	84.75
MR	75.9468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.41373
PM7_Total_Energy_ev	-3274.0163
PM7_Electronic_Energy_ev	-23511.73707
PM7_Dipole_Debye	1.97116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	0.166
PM7_COSMO_Area_square_ang	297.72
PM7_COSMO_Volue_cubic_ang	339.3
PM7_Electron_Affinity_ev	-0.166
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	9.506
PM7_Global_Hardness_ev	4.753
PM7_Global_Softness_ev	0.2103934357248054
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-1.18825
PM7_Electrophilicity_ev	2.2133988007574166
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[[[(1~{R})-2-hydroxy-1-phenyl-ethyl]amino]methyl]-5-methyl-pyrrolidine-3,4-diol
SMILES	c1ccc(cc1)C(CO)NCC2C(C(C(N2)C)O)O
Canonical_SMILES	OC[C@@H](c1ccccc1)NC[C@H]1N[C@@H]([C@@H]([C@@H]1O)O)C
InChI	1/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3
InChI_3D	1S/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/t9-,11-,12+,13+,14-/m1/s1
AuxInfo	1/0/N:11,1,2,3,4,5,12,13,9,6,10,14,7,8,16,15,19,17,18/E:(3,4)(5,6)/rA:41cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10;;s6s13;s9s10;s12s14;s7;s8;s13;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;/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;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;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;7.2057,4.6273,0;7.203,2.027,0;5.7012,4.63,0;5.6984,2.0275,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4343,2.8988,0;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	ChEBI42683_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42683_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42683_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42683_p0.sdf