CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108478_p0 (9075)

Formula C₁₂H₁₃FN₂O₃

MW 252.25

InChIKey XWAHBYZGNVFLIE-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.59

logP 1.8679

PSA 99.34

MR 64.2769

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.73411

PM7_Total_Energy_ev -3372.9761

PM7_Electronic_Energy_ev -21163.95268

PM7_Dipole_Debye 5.68497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 249.47

PM7_COSMO_Volue_cubic_ang 286.51

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -4.557

PM7_Electronigativity_ev 4.557

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 2.5599419378698225

OPENEYE_Name (2~{S})-2-amino-2-(fluoromethyl)-3-(5-hydroxy-1~{H}-indol-3-yl)propanoic acid

SMILES c1cc(cc2c1[nH]cc2CC(C(=O)O)(CF)N)O

Canonical_SMILES FC[C@@](C(=O)O)(Cc1c[nH]c2c1cc(O)cc2)N

InChI 1/C12H13FN2O3/c13-6-12(14,11(17)18)4-7-5-15-10-2-1-8(16)3-9(7)10/h1-3,5,15-16H,4,6,14H2,(H,17,18)/f/h17H

InChI_3D 1S/C12H13FN2O3/c13-6-12(14,11(17)18)4-7-5-15-10-2-1-8(16)3-9(7)10/h1-3,5,15-16H,4,6,14H2,(H,17,18)/t12-/m1/s1

AuxInfo 1/1/N:2,1,3,10,4,11,6,8,5,7,9,12,18,14,13,16,15,17/E:(17,18)/F:2,1,3,10,4,11,6,8,5,7,9,12,18,14,13,16,17,15/rA:31cCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;;s9s10s11;s4s7;s12;d9;s8;s9;s11;s1;s2;s3;s4;s10;s10;s11;s11;s13;s14;s14;s16;s17;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.2628,-1.9057,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;4.4708,-.9275,0;-.8653,-.5013,0;5.0059,-2.5748,0;3.9297,-4.1168,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8483,1.7924,0;1.9891,-2.189,0;2.2567,-3.0127,0;-.8646,-1.0013,0;5.4815,-2.4204,0;

Duplicates CHEMBL108478_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108478_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108478_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108478_p0.sdf

Formula	C₁₂H₁₃FN₂O₃
MW	252.25
InChIKey	XWAHBYZGNVFLIE-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.59
logP	1.8679
PSA	99.34
MR	64.2769
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.73411
PM7_Total_Energy_ev	-3372.9761
PM7_Electronic_Energy_ev	-21163.95268
PM7_Dipole_Debye	5.68497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	249.47
PM7_COSMO_Volue_cubic_ang	286.51
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-4.557
PM7_Electronigativity_ev	4.557
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	2.5599419378698225
OPENEYE_Name	(2~{S})-2-amino-2-(fluoromethyl)-3-(5-hydroxy-1~{H}-indol-3-yl)propanoic acid
SMILES	c1cc(cc2c1[nH]cc2CC(C(=O)O)(CF)N)O
Canonical_SMILES	FC[C@@](C(=O)O)(Cc1c[nH]c2c1cc(O)cc2)N
InChI	1/C12H13FN2O3/c13-6-12(14,11(17)18)4-7-5-15-10-2-1-8(16)3-9(7)10/h1-3,5,15-16H,4,6,14H2,(H,17,18)/f/h17H
InChI_3D	1S/C12H13FN2O3/c13-6-12(14,11(17)18)4-7-5-15-10-2-1-8(16)3-9(7)10/h1-3,5,15-16H,4,6,14H2,(H,17,18)/t12-/m1/s1
AuxInfo	1/1/N:2,1,3,10,4,11,6,8,5,7,9,12,18,14,13,16,15,17/E:(17,18)/F:2,1,3,10,4,11,6,8,5,7,9,12,18,14,13,16,17,15/rA:31cCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;;s9s10s11;s4s7;s12;d9;s8;s9;s11;s1;s2;s3;s4;s10;s10;s11;s11;s13;s14;s14;s16;s17;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.2628,-1.9057,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;4.4708,-.9275,0;-.8653,-.5013,0;5.0059,-2.5748,0;3.9297,-4.1168,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8483,1.7924,0;1.9891,-2.189,0;2.2567,-3.0127,0;-.8646,-1.0013,0;5.4815,-2.4204,0;
Duplicates	CHEMBL108478_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108478_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108478_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108478_p0.sdf