CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101536 (1625)

Formula C₁₉H₂₀F₂N₂O₃

MW 362.38

InChIKey VLWYBNULFRSMQA-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

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 2.09

logP 2.6436

PSA 78.43

MR 91.8182

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.66037

PM7_Total_Energy_ev -4793.84608

PM7_Electronic_Energy_ev -34071.15993

PM7_Dipole_Debye 4.20449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.759

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 378.5

PM7_COSMO_Volue_cubic_ang 431.78

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 9.759

PM7_Energy_Gap_ev 9.233

PM7_Global_Hardness_ev 4.6165

PM7_Global_Softness_ev 0.21661431820643345

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -1.154125

PM7_Electrophilicity_ev 2.8642159915520415

OPENEYE_Name (2~{S})-2-[[2-(3,5-difluorophenyl)acetyl]amino]-~{N}-[(1~{R})-2-hydroxy-1-phenyl-ethyl]propanamide

SMILES c1ccc(cc1)C(CO)NC(=O)C(C)NC(=O)Cc2cc(cc(c2)F)F

Canonical_SMILES OC[C@@H](c1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cc(F)cc(c1)F)C

InChI 1/C19H20F2N2O3/c1-12(19(26)23-17(11-24)14-5-3-2-4-6-14)22-18(25)9-13-7-15(20)10-16(21)8-13/h2-8,10,12,17,24H,9,11H2,1H3,(H,22,25)(H,23,26)/f/h22-23H

InChI_3D 1S/C19H20F2N2O3/c1-12(19(26)23-17(11-24)14-5-3-2-4-6-14)22-18(25)9-13-7-15(20)10-16(21)8-13/h2-8,10,12,17,24H,9,11H2,1H3,(H,22,25)(H,23,26)/t12-,17-/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,16,8,17,19,10,9,11,12,18,13,14,25,26,21,20,24,22,23/E:(3,4)(5,6)(7,8)(15,16)(20,21)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;;s10s13;;s9s17;s14s15;s14s18;s13s19;d13;d14;s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5007,7.8777,0;4.2358,7.8803,0;3.3661,9.3816,0;0,2.0104,0;3.366,7.3764,0;2.4963,8.8777,0;4.2403,8.8854,0;3.366,5.3764,0;1.5,3.8764,0;3.5,3.8764,0;3.366,6.3764,0;0,4.0104,0;0,3.0104,0;2.5,3.8764,0;1,3.0104,0;2.5,4.8764,0;4.232,4.8764,0;1,4.7425,0;0,5.0104,0;1.6289,9.3752,0;5.1056,9.3867,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.068,7.6271,0;4.6685,7.6296,0;3.3639,9.8816,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;2.866,6.3764,0;3.866,6.3764,0;-.5,4.0104,0;.5,4.0104,0;-.5,3.0104,0;2.5,3.3764,0;1.25,2.5774,0;2.067,5.1264,0;-.433,5.2604,0;

Duplicates CHEMBL101536;CHEMBL103908

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101536.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101536.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101536.sdf

Formula	C₁₉H₂₀F₂N₂O₃
MW	362.38
InChIKey	VLWYBNULFRSMQA-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
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	2.09
logP	2.6436
PSA	78.43
MR	91.8182
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.66037
PM7_Total_Energy_ev	-4793.84608
PM7_Electronic_Energy_ev	-34071.15993
PM7_Dipole_Debye	4.20449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.759
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	378.5
PM7_COSMO_Volue_cubic_ang	431.78
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	9.759
PM7_Energy_Gap_ev	9.233
PM7_Global_Hardness_ev	4.6165
PM7_Global_Softness_ev	0.21661431820643345
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-1.154125
PM7_Electrophilicity_ev	2.8642159915520415
OPENEYE_Name	(2~{S})-2-[[2-(3,5-difluorophenyl)acetyl]amino]-~{N}-[(1~{R})-2-hydroxy-1-phenyl-ethyl]propanamide
SMILES	c1ccc(cc1)C(CO)NC(=O)C(C)NC(=O)Cc2cc(cc(c2)F)F
Canonical_SMILES	OC[C@@H](c1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cc(F)cc(c1)F)C
InChI	1/C19H20F2N2O3/c1-12(19(26)23-17(11-24)14-5-3-2-4-6-14)22-18(25)9-13-7-15(20)10-16(21)8-13/h2-8,10,12,17,24H,9,11H2,1H3,(H,22,25)(H,23,26)/f/h22-23H
InChI_3D	1S/C19H20F2N2O3/c1-12(19(26)23-17(11-24)14-5-3-2-4-6-14)22-18(25)9-13-7-15(20)10-16(21)8-13/h2-8,10,12,17,24H,9,11H2,1H3,(H,22,25)(H,23,26)/t12-,17-/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,16,8,17,19,10,9,11,12,18,13,14,25,26,21,20,24,22,23/E:(3,4)(5,6)(7,8)(15,16)(20,21)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;;s10s13;;s9s17;s14s15;s14s18;s13s19;d13;d14;s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5007,7.8777,0;4.2358,7.8803,0;3.3661,9.3816,0;0,2.0104,0;3.366,7.3764,0;2.4963,8.8777,0;4.2403,8.8854,0;3.366,5.3764,0;1.5,3.8764,0;3.5,3.8764,0;3.366,6.3764,0;0,4.0104,0;0,3.0104,0;2.5,3.8764,0;1,3.0104,0;2.5,4.8764,0;4.232,4.8764,0;1,4.7425,0;0,5.0104,0;1.6289,9.3752,0;5.1056,9.3867,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.068,7.6271,0;4.6685,7.6296,0;3.3639,9.8816,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;2.866,6.3764,0;3.866,6.3764,0;-.5,4.0104,0;.5,4.0104,0;-.5,3.0104,0;2.5,3.3764,0;1.25,2.5774,0;2.067,5.1264,0;-.433,5.2604,0;
Duplicates	CHEMBL101536;CHEMBL103908
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101536.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101536.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101536.sdf