CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107268_p0 (7748)

Formula C₁₂H₁₃FN₂O₂

MW 236.25

InChIKey BZEQVHKJCVLJMC-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP 2.1623

PSA 79.11

MR 62.2539

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.85639

PM7_Total_Energy_ev -3077.5854

PM7_Electronic_Energy_ev -19117.75876

PM7_Dipole_Debye 5.54396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 240.57

PM7_COSMO_Volue_cubic_ang 274.91

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.4875

PM7_Electronigativity_ev 4.4875

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.413140353505093

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

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)(CF)N

Canonical_SMILES FC[C@@](C(=O)O)(Cc1c[nH]c2c1cccc2)N

InChI 1/C12H13FN2O2/c13-7-12(14,11(16)17)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,15H,5,7,14H2,(H,16,17)/f/h16H

InChI_3D 1S/C12H13FN2O2/c13-7-12(14,11(16)17)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,15H,5,7,14H2,(H,16,17)/t12-/m1/s1

AuxInfo 1/1/N:1,2,3,4,10,5,11,7,6,8,9,12,17,14,13,15,16/E:(16,17)/F:1,2,3,4,10,5,11,7,6,8,9,12,17,14,13,16,15/rA:30cCCCCCCCCCCCCNNOOFHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;;s9s10s11;s5s8;s12;d9;s9;s11;s1;s2;s3;s4;s5;s10;s10;s11;s11;s13;s14;s14;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;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;5.0059,-2.5748,0;4.4708,-.9275,0;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1452,-3.3202,0;4.0962,-3.0112,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.9463,-.7731,0;

Duplicates CHEMBL107268_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107268_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107268_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107268_p0.sdf

Formula	C₁₂H₁₃FN₂O₂
MW	236.25
InChIKey	BZEQVHKJCVLJMC-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	2.1623
PSA	79.11
MR	62.2539
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.85639
PM7_Total_Energy_ev	-3077.5854
PM7_Electronic_Energy_ev	-19117.75876
PM7_Dipole_Debye	5.54396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	240.57
PM7_COSMO_Volue_cubic_ang	274.91
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.4875
PM7_Electronigativity_ev	4.4875
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.413140353505093
OPENEYE_Name	(2~{S})-2-amino-2-(fluoromethyl)-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)(CF)N
Canonical_SMILES	FC[C@@](C(=O)O)(Cc1c[nH]c2c1cccc2)N
InChI	1/C12H13FN2O2/c13-7-12(14,11(16)17)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,15H,5,7,14H2,(H,16,17)/f/h16H
InChI_3D	1S/C12H13FN2O2/c13-7-12(14,11(16)17)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,15H,5,7,14H2,(H,16,17)/t12-/m1/s1
AuxInfo	1/1/N:1,2,3,4,10,5,11,7,6,8,9,12,17,14,13,15,16/E:(16,17)/F:1,2,3,4,10,5,11,7,6,8,9,12,17,14,13,16,15/rA:30cCCCCCCCCCCCCNNOOFHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;;s9s10s11;s5s8;s12;d9;s9;s11;s1;s2;s3;s4;s5;s10;s10;s11;s11;s13;s14;s14;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;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;5.0059,-2.5748,0;4.4708,-.9275,0;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1452,-3.3202,0;4.0962,-3.0112,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.9463,-.7731,0;
Duplicates	CHEMBL107268_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107268_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107268_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107268_p0.sdf