CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190385 (2532600)

Formula C₁₉H₁₅ClF₂N₄O₃

MW 420.81

InChIKey MPCOMZUFDSQYDC-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.7727

PSA 89.28

MR 104.168

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.54576

PM7_Total_Energy_ev -5362.98922

PM7_Electronic_Energy_ev -42674.84744

PM7_Dipole_Debye 8.66021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 355.88

PM7_COSMO_Volue_cubic_ang 452.45

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -5.0405

PM7_Electronigativity_ev 5.0405

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 3.1786113161516325

OPENEYE_Name (3~{S},4~{R})-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one

SMILES c1cc(ccc1c2nnc(o2)NC3C(=O)NCC3c4c(cc(cc4F)OC)F)Cl

Canonical_SMILES COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1nnc(o1)c1ccc(cc1)Cl

InChI 1/C19H15ClF2N4O3/c1-28-11-6-13(21)15(14(22)7-11)12-8-23-17(27)16(12)24-19-26-25-18(29-19)9-2-4-10(20)5-3-9/h2-7,12,16H,8H2,1H3,(H,23,27)(H,24,26)/f/h23-24H

InChI_3D 1S/C19H15ClF2N4O3/c1-28-11-6-13(21)15(14(22)7-11)12-8-23-17(27)16(12)24-19-26-25-18(29-19)9-2-4-10(20)5-3-9/h2-7,12,16H,8H2,1H3,(H,23,27)(H,24,26)/t12-,16-/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,16,7,12,9,17,10,11,8,18,15,13,14,29,27,28,22,23,20,21,24,26,25/E:(2,3)(4,5)(6,7)(13,14)(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNNOOOFFClHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s6;s5d8;d6s8;s3d4;s7;;;;s8s16;s15s17;;d13;d14s20;s15s16;s14s18;d15;s13s14;s9s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s19;s19;s22;s23;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-4.9849,3.2705,0;-6.5723,2.5699,0;.9515,.3077,0;-5.172,1.5455,0;-5.9788,3.3812,0;-4.5785,2.3568,0;-6.1719,1.648,0;2.8644,.9263,0;;-1.6198,0,0;-4.4598,-1.6711,0;-5.4136,-.3618,0;-4.4607,-.0534,0;-3.871,-.8629,0;-5.7896,5.1029,0;-.3118,-.9518,0;-1.3133,-.9518,0;-5.4127,-1.3664,0;-2.571,.3086,0;-4.1492,-2.6216,0;-.8125,.5908,0;-6.3812,4.2967,0;-3.5842,2.2505,0;-6.7623,.8409,0;3.8159,1.2339,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-4.6897,3.6741,0;-7.0692,2.6253,0;-5.9109,-.4142,0;-5.5173,.1273,0;-4.0278,.1968,0;-3.4996,-1.1976,0;-5.3865,4.8071,0;-6.1927,5.3987,0;-5.4938,5.506,0;-5.8164,-1.6615,0;-2.6751,.7977,0;

Duplicates CHEMBL5190385

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190385.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190385.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190385.sdf

Formula	C₁₉H₁₅ClF₂N₄O₃
MW	420.81
InChIKey	MPCOMZUFDSQYDC-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.7727
PSA	89.28
MR	104.168
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.54576
PM7_Total_Energy_ev	-5362.98922
PM7_Electronic_Energy_ev	-42674.84744
PM7_Dipole_Debye	8.66021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	355.88
PM7_COSMO_Volue_cubic_ang	452.45
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-5.0405
PM7_Electronigativity_ev	5.0405
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	3.1786113161516325
OPENEYE_Name	(3~{S},4~{R})-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxy-phenyl)pyrrolidin-2-one
SMILES	c1cc(ccc1c2nnc(o2)NC3C(=O)NCC3c4c(cc(cc4F)OC)F)Cl
Canonical_SMILES	COc1cc(F)c(c(c1)F)[C@@H]1CNC(=O)[C@H]1Nc1nnc(o1)c1ccc(cc1)Cl
InChI	1/C19H15ClF2N4O3/c1-28-11-6-13(21)15(14(22)7-11)12-8-23-17(27)16(12)24-19-26-25-18(29-19)9-2-4-10(20)5-3-9/h2-7,12,16H,8H2,1H3,(H,23,27)(H,24,26)/f/h23-24H
InChI_3D	1S/C19H15ClF2N4O3/c1-28-11-6-13(21)15(14(22)7-11)12-8-23-17(27)16(12)24-19-26-25-18(29-19)9-2-4-10(20)5-3-9/h2-7,12,16H,8H2,1H3,(H,23,27)(H,24,26)/t12-,16-/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,16,7,12,9,17,10,11,8,18,15,13,14,29,27,28,22,23,20,21,24,26,25/E:(2,3)(4,5)(6,7)(13,14)(21,22)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNNOOOFFClHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s6;s5d8;d6s8;s3d4;s7;;;;s8s16;s15s17;;d13;d14s20;s15s16;s14s18;d15;s13s14;s9s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s19;s19;s22;s23;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-4.9849,3.2705,0;-6.5723,2.5699,0;.9515,.3077,0;-5.172,1.5455,0;-5.9788,3.3812,0;-4.5785,2.3568,0;-6.1719,1.648,0;2.8644,.9263,0;;-1.6198,0,0;-4.4598,-1.6711,0;-5.4136,-.3618,0;-4.4607,-.0534,0;-3.871,-.8629,0;-5.7896,5.1029,0;-.3118,-.9518,0;-1.3133,-.9518,0;-5.4127,-1.3664,0;-2.571,.3086,0;-4.1492,-2.6216,0;-.8125,.5908,0;-6.3812,4.2967,0;-3.5842,2.2505,0;-6.7623,.8409,0;3.8159,1.2339,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-4.6897,3.6741,0;-7.0692,2.6253,0;-5.9109,-.4142,0;-5.5173,.1273,0;-4.0278,.1968,0;-3.4996,-1.1976,0;-5.3865,4.8071,0;-6.1927,5.3987,0;-5.4938,5.506,0;-5.8164,-1.6615,0;-2.6751,.7977,0;
Duplicates	CHEMBL5190385
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190385.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190385.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190385.sdf