CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105096 (5296)

Formula C₁₃H₁₆F₂N₂O₃

MW 286.28

InChIKey LIWKUWRUCYUHKW-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 0.9023

PSA 78.43

MR 67.3312

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.44851

PM7_Total_Energy_ev -4003.23974

PM7_Electronic_Energy_ev -24310.18399

PM7_Dipole_Debye 4.47355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 308

PM7_COSMO_Volue_cubic_ang 337.46

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 10

PM7_Energy_Gap_ev 9.452

PM7_Global_Hardness_ev 4.726

PM7_Global_Softness_ev 0.21159542953872196

PM7_Chemical_Potential_ev -5.274

PM7_Electronigativity_ev 5.274

PM7_Back_Donation_Energy_ev -1.1815

PM7_Electrophilicity_ev 2.942771476936098

OPENEYE_Name (2~{S})-2-[[2-(3,5-difluorophenyl)acetyl]amino]-~{N}-(2-hydroxyethyl)propanamide

SMILES c1c(cc(cc1F)F)CC(=O)NC(C(=O)NCCO)C

Canonical_SMILES OCCNC(=O)[C@@H](NC(=O)Cc1cc(F)cc(c1)F)C

InChI 1/C13H16F2N2O3/c1-8(13(20)16-2-3-18)17-12(19)6-9-4-10(14)7-11(15)5-9/h4-5,7-8,18H,2-3,6H2,1H3,(H,16,20)(H,17,19)/f/h16-17H

InChI_3D 1S/C13H16F2N2O3/c1-8(13(20)16-2-3-18)17-12(19)6-9-4-10(14)7-11(15)5-9/h4-5,7-8,18H,2-3,6H2,1H3,(H,16,20)(H,17,19)/t8-/m0/s1

AuxInfo 1/1/N:9,11,12,1,2,10,3,13,4,5,6,7,8,19,20,14,15,18,16,17/E:(4,5)(10,11)(14,15)/F:m/E:m/rA:36cCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s4s7;;s11;s8s9;s8s11;s7s13;d7;d8;s12;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-4.8314,.3578,0;-3.8289,-1.3728,0;-1.7328,-.0038,0;-6.3327,1.2216,0;-6.8339,2.0869,0;-4.3301,-.5075,0;-5.8314,.3563,0;-3.4648,-.0063,0;-2.5966,-1.505,0;-4.3327,1.2245,0;-7.3352,2.9522,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.3962,-1.1222,0;-4.2615,-1.6235,0;-3.5783,-1.8055,0;-1.4822,-.4364,0;-1.9834,.4289,0;-5.9,1.4722,0;-6.7653,.971,0;-7.2666,1.8363,0;-6.4013,2.3375,0;-4.7628,-.7582,0;-6.0808,-.0771,0;-3.4656,.4937,0;-7.8352,2.9515,0;

Duplicates CHEMBL105096

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105096.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105096.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105096.sdf

Formula	C₁₃H₁₆F₂N₂O₃
MW	286.28
InChIKey	LIWKUWRUCYUHKW-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	0.9023
PSA	78.43
MR	67.3312
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.44851
PM7_Total_Energy_ev	-4003.23974
PM7_Electronic_Energy_ev	-24310.18399
PM7_Dipole_Debye	4.47355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	308
PM7_COSMO_Volue_cubic_ang	337.46
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	10
PM7_Energy_Gap_ev	9.452
PM7_Global_Hardness_ev	4.726
PM7_Global_Softness_ev	0.21159542953872196
PM7_Chemical_Potential_ev	-5.274
PM7_Electronigativity_ev	5.274
PM7_Back_Donation_Energy_ev	-1.1815
PM7_Electrophilicity_ev	2.942771476936098
OPENEYE_Name	(2~{S})-2-[[2-(3,5-difluorophenyl)acetyl]amino]-~{N}-(2-hydroxyethyl)propanamide
SMILES	c1c(cc(cc1F)F)CC(=O)NC(C(=O)NCCO)C
Canonical_SMILES	OCCNC(=O)[C@@H](NC(=O)Cc1cc(F)cc(c1)F)C
InChI	1/C13H16F2N2O3/c1-8(13(20)16-2-3-18)17-12(19)6-9-4-10(14)7-11(15)5-9/h4-5,7-8,18H,2-3,6H2,1H3,(H,16,20)(H,17,19)/f/h16-17H
InChI_3D	1S/C13H16F2N2O3/c1-8(13(20)16-2-3-18)17-12(19)6-9-4-10(14)7-11(15)5-9/h4-5,7-8,18H,2-3,6H2,1H3,(H,16,20)(H,17,19)/t8-/m0/s1
AuxInfo	1/1/N:9,11,12,1,2,10,3,13,4,5,6,7,8,19,20,14,15,18,16,17/E:(4,5)(10,11)(14,15)/F:m/E:m/rA:36cCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s4s7;;s11;s8s9;s8s11;s7s13;d7;d8;s12;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-4.8314,.3578,0;-3.8289,-1.3728,0;-1.7328,-.0038,0;-6.3327,1.2216,0;-6.8339,2.0869,0;-4.3301,-.5075,0;-5.8314,.3563,0;-3.4648,-.0063,0;-2.5966,-1.505,0;-4.3327,1.2245,0;-7.3352,2.9522,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.3962,-1.1222,0;-4.2615,-1.6235,0;-3.5783,-1.8055,0;-1.4822,-.4364,0;-1.9834,.4289,0;-5.9,1.4722,0;-6.7653,.971,0;-7.2666,1.8363,0;-6.4013,2.3375,0;-4.7628,-.7582,0;-6.0808,-.0771,0;-3.4656,.4937,0;-7.8352,2.9515,0;
Duplicates	CHEMBL105096
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105096.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105096.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105096.sdf