CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100049 (51)

Formula C₂₃H₂₂F₂N₆O₃

MW 468.47

InChIKey BWHHUKZTZHSFLM-SSRDRKBCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.8405

PSA 128.07

MR 122.384

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.60082

PM7_Total_Energy_ev -6054.56361

PM7_Electronic_Energy_ev -48790.13042

PM7_Dipole_Debye 6.22038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 466.27

PM7_COSMO_Volue_cubic_ang 525.57

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -4.508

PM7_Electronigativity_ev 4.508

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 2.6181479000257664

OPENEYE_Name ~{N}-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[3-[(2,2-difluoro-2-phenyl-ethyl)amino]-6-methyl-2-oxo-pyrazin-1-yl]acetamide

SMILES c1ccc(cc1)C(CNc2c(=O)n(c(cn2)C)CC(=O)NCc3ccc4c(c3)onc4N)(F)F

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NCC(c1ccccc1)(F)F)NCc1ccc2c(c1)onc2N

InChI 1/C23H22F2N6O3/c1-14-10-28-21(29-13-23(24,25)16-5-3-2-4-6-16)22(33)31(14)12-19(32)27-11-15-7-8-17-18(9-15)34-30-20(17)26/h2-10H,11-13H2,1H3,(H2,26,30)(H,27,32)(H,28,29)/f/h27,29H,26H2

InChI_3D 1S/C23H22F2N6O3/c1-14-10-28-21(29-13-23(24,25)16-5-3-2-4-6-16)22(33)31(14)12-19(32)27-11-15-7-8-17-18(9-15)34-30-20(17)26/h2-10H,11-13H2,1H3,(H2,26,30)(H,27,32)(H,28,29)

AuxInfo 1/1/N:19,1,2,3,5,6,7,4,8,14,20,21,22,15,11,10,9,12,18,13,16,17,23,33,34,27,29,25,28,24,26,31,30,32/E:(3,4)(5,6)(24,25)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7d8;s8d9;s9;;d14;;s16;;s15;s11;s18;;s10s22;d13;s14d16;s15s17s21;s13;s16s22;s18s20;d17;d18;s12s24;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s29;/rC:-.0294,9.0244,0;-.8962,9.5232,0;-.0222,8.0244,0;.868,-.4979,0;-1.7645,9.0169,0;-.8906,7.5181,0;;.868,1.5137,0;1.736,-.0013,0;-1.7661,8.0118,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;-5.2165,3.9957,0;-4.3446,3.4957,0;-4.3535,5.5006,0;-3.4816,5.0006,0;-1.7379,3.0007,0;-4.3446,2.4957,0;-.8675,1.5033,0;-2.6053,3.4982,0;-3.4939,7.0043,0;-2.63,7.5081,0;3.2858,.5022,0;-5.2166,4.9957,0;-3.4728,3.9957,0;3.0028,-1.2637,0;-4.3577,6.5006,0;-1.735,2.0008,0;-2.6184,5.5056,0;-.8733,3.5033,0;2.6938,1.3168,0;-3.1337,8.3719,0;-2.1263,6.6442,0;.4025,9.2763,0;-.8976,10.0232,0;.4122,7.7769,0;.8677,-.9979,0;-2.1979,9.2663,0;-.887,7.0181,0;-.4327,-.2506,0;.868,2.0137,0;-5.6491,3.7451,0;-4.8446,2.4957,0;-3.8446,2.4957,0;-4.3445,1.9957,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3566,3.932,0;-2.8541,3.0645,0;-3.7457,7.4363,0;-3.242,6.5724,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-4.7918,6.7488,0;-2.1672,1.7495,0;

Duplicates CHEMBL100049

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100049.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100049.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100049.sdf

Formula	C₂₃H₂₂F₂N₆O₃
MW	468.47
InChIKey	BWHHUKZTZHSFLM-SSRDRKBCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.8405
PSA	128.07
MR	122.384
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.60082
PM7_Total_Energy_ev	-6054.56361
PM7_Electronic_Energy_ev	-48790.13042
PM7_Dipole_Debye	6.22038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	466.27
PM7_COSMO_Volue_cubic_ang	525.57
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-4.508
PM7_Electronigativity_ev	4.508
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	2.6181479000257664
OPENEYE_Name	~{N}-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[3-[(2,2-difluoro-2-phenyl-ethyl)amino]-6-methyl-2-oxo-pyrazin-1-yl]acetamide
SMILES	c1ccc(cc1)C(CNc2c(=O)n(c(cn2)C)CC(=O)NCc3ccc4c(c3)onc4N)(F)F
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCC(c1ccccc1)(F)F)NCc1ccc2c(c1)onc2N
InChI	1/C23H22F2N6O3/c1-14-10-28-21(29-13-23(24,25)16-5-3-2-4-6-16)22(33)31(14)12-19(32)27-11-15-7-8-17-18(9-15)34-30-20(17)26/h2-10H,11-13H2,1H3,(H2,26,30)(H,27,32)(H,28,29)/f/h27,29H,26H2
InChI_3D	1S/C23H22F2N6O3/c1-14-10-28-21(29-13-23(24,25)16-5-3-2-4-6-16)22(33)31(14)12-19(32)27-11-15-7-8-17-18(9-15)34-30-20(17)26/h2-10H,11-13H2,1H3,(H2,26,30)(H,27,32)(H,28,29)
AuxInfo	1/1/N:19,1,2,3,5,6,7,4,8,14,20,21,22,15,11,10,9,12,18,13,16,17,23,33,34,27,29,25,28,24,26,31,30,32/E:(3,4)(5,6)(24,25)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7d8;s8d9;s9;;d14;;s16;;s15;s11;s18;;s10s22;d13;s14d16;s15s17s21;s13;s16s22;s18s20;d17;d18;s12s24;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s29;/rC:-.0294,9.0244,0;-.8962,9.5232,0;-.0222,8.0244,0;.868,-.4979,0;-1.7645,9.0169,0;-.8906,7.5181,0;;.868,1.5137,0;1.736,-.0013,0;-1.7661,8.0118,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;-5.2165,3.9957,0;-4.3446,3.4957,0;-4.3535,5.5006,0;-3.4816,5.0006,0;-1.7379,3.0007,0;-4.3446,2.4957,0;-.8675,1.5033,0;-2.6053,3.4982,0;-3.4939,7.0043,0;-2.63,7.5081,0;3.2858,.5022,0;-5.2166,4.9957,0;-3.4728,3.9957,0;3.0028,-1.2637,0;-4.3577,6.5006,0;-1.735,2.0008,0;-2.6184,5.5056,0;-.8733,3.5033,0;2.6938,1.3168,0;-3.1337,8.3719,0;-2.1263,6.6442,0;.4025,9.2763,0;-.8976,10.0232,0;.4122,7.7769,0;.8677,-.9979,0;-2.1979,9.2663,0;-.887,7.0181,0;-.4327,-.2506,0;.868,2.0137,0;-5.6491,3.7451,0;-4.8446,2.4957,0;-3.8446,2.4957,0;-4.3445,1.9957,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3566,3.932,0;-2.8541,3.0645,0;-3.7457,7.4363,0;-3.242,6.5724,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-4.7918,6.7488,0;-2.1672,1.7495,0;
Duplicates	CHEMBL100049
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100049.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100049.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100049.sdf