CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183835_p0 (98600)

Formula C₁₆H₁₇NO₃

MW 271.32

InChIKey KAFHLONDOVSENM-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.58

logP 2.9203

PSA 72.55

MR 76.4802

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.17913

PM7_Total_Energy_ev -3266.42884

PM7_Electronic_Energy_ev -21474.54455

PM7_Dipole_Debye 3.67588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 309.84

PM7_COSMO_Volue_cubic_ang 337.51

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 2.3588638641738933

OPENEYE_Name (2~{S})-2-amino-3-(4-benzyloxyphenyl)propanoic acid

SMILES c1ccc(cc1)COc2ccc(cc2)CC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)Cc1ccc(cc1)OCc1ccccc1

InChI 1/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,15,10,11,12,16,13,17,18,19,20/E:(2,3)(4,5)(6,7)(8,9)(18,19)/F:1,2,3,4,5,6,7,8,9,14,15,10,11,12,16,13,17,19,18,20/E:(2,3)(4,5)(6,7)(8,9)/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;s10;s11;s13s14;s16;d13;s13;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;2.6071,5.5156,0;0,2.0104,0;.866,4.5104,0;4.8391,5.6496,0;3.4731,6.0156,0;0,3.0104,0;4.3391,6.5156,0;5.2052,7.0156,0;5.8391,5.6496,0;4.3391,4.7835,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;3.2231,6.4486,0;3.7231,5.5826,0;-.5,3.0104,0;.5,3.0104,0;4.0891,6.9486,0;5.6382,6.7656,0;5.2052,7.5156,0;4.5891,4.3505,0;

Duplicates ChEBI183835_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183835_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183835_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183835_p0.sdf

Formula	C₁₆H₁₇NO₃
MW	271.32
InChIKey	KAFHLONDOVSENM-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.58
logP	2.9203
PSA	72.55
MR	76.4802
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.17913
PM7_Total_Energy_ev	-3266.42884
PM7_Electronic_Energy_ev	-21474.54455
PM7_Dipole_Debye	3.67588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	309.84
PM7_COSMO_Volue_cubic_ang	337.51
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	2.3588638641738933
OPENEYE_Name	(2~{S})-2-amino-3-(4-benzyloxyphenyl)propanoic acid
SMILES	c1ccc(cc1)COc2ccc(cc2)CC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)Cc1ccc(cc1)OCc1ccccc1
InChI	1/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,15,10,11,12,16,13,17,18,19,20/E:(2,3)(4,5)(6,7)(8,9)(18,19)/F:1,2,3,4,5,6,7,8,9,14,15,10,11,12,16,13,17,19,18,20/E:(2,3)(4,5)(6,7)(8,9)/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;s10;s11;s13s14;s16;d13;s13;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;2.6071,5.5156,0;0,2.0104,0;.866,4.5104,0;4.8391,5.6496,0;3.4731,6.0156,0;0,3.0104,0;4.3391,6.5156,0;5.2052,7.0156,0;5.8391,5.6496,0;4.3391,4.7835,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;3.2231,6.4486,0;3.7231,5.5826,0;-.5,3.0104,0;.5,3.0104,0;4.0891,6.9486,0;5.6382,6.7656,0;5.2052,7.5156,0;4.5891,4.3505,0;
Duplicates	ChEBI183835_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183835_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183835_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183835_p0.sdf