CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187431 (2529344)

Formula C₂₄H₁₈F₃N₃O₄

MW 469.42

InChIKey YLCKJMOFQLTACK-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.5786

PSA 89.55

MR 118.96

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.356

PM7_Total_Energy_ev -6326.82383

PM7_Electronic_Energy_ev -48078.75303

PM7_Dipole_Debye 3.09219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -1.592

PM7_COSMO_Area_square_ang 450.28

PM7_COSMO_Volue_cubic_ang 506.43

PM7_Electron_Affinity_ev 1.592

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -5.411

PM7_Electronigativity_ev 5.411

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 3.8333229903115997

OPENEYE_Name ~{N}-[4-methyl-3-(4-oxospiro[3~{H}-1,3-benzoxazine-2,3'-oxetane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

SMILES c1cc2c(cc1c3cc(ccc3C)NC(=O)c4ccnc(c4)C(F)(F)F)OC5(COC5)NC2=O

Canonical_SMILES Cc1ccc(cc1c1ccc2c(c1)OC1(NC2=O)COC1)NC(=O)c1ccnc(c1)C(F)(F)F

InChI 1/C24H18F3N3O4/c1-13-2-4-16(29-21(31)15-6-7-28-20(9-15)24(25,26)27)10-18(13)14-3-5-17-19(8-14)34-23(11-33-12-23)30-22(17)32/h2-10H,11-12H2,1H3,(H,29,31)(H,30,32)/f/h29-30H

InChI_3D 1S/C24H18F3N3O4/c1-13-2-4-16(29-21(31)15-6-7-28-20(9-15)24(25,26)27)10-18(13)14-3-5-17-19(8-14)34-23(11-33-12-23)30-22(17)32/h2-10H,11-12H2,1H3,(H,29,31)(H,30,32)

AuxInfo 1/1/N:23,3,1,4,2,5,9,7,8,6,20,21,14,10,13,15,12,11,16,17,19,18,22,24,32,33,34,25,27,26,29,28,31,30/E:(11,12)(25,26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;d5;s1d7;s6s10;s2;s5d8;s3d11;s4d6;s7d12;s8;s12;s13;;;s20s21;s14;s17;s9d17;s18s22;s15s19;d18;d19;s16s22;s20s21;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s23;s23;s23;s26;s27;/rC:2.5974,-5.5142,0;3.4627,-6.0154,0;-.0015,-4.0129,0;-.0015,-3.0077,0;-.8675,.4975,0;1.7335,-3.0077,0;3.4656,-4.0154,0;.8675,.4975,0;-.8675,1.5027,0;2.5988,-4.5142,0;1.7335,-4.0129,0;4.3294,-5.5167,0;;.866,-4.5104,0;.866,-2.5,0;4.3309,-4.5167,0;.8675,1.5027,0;5.1947,-6.0179,0;0,-1,0;7.0285,-4.7794,0;6.3231,-3.5536,0;6.0629,-4.5192,0;.866,-6.2604,0;1.735,2.0001,0;0,2.0104,0;6.0615,-5.5192,0;.866,-1.5,0;5.1933,-7.0179,0;-.866,-1.5,0;5.1976,-4.0179,0;7.2887,-3.8139,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;2.164,-5.7635,0;3.4619,-6.5154,0;-.4341,-4.2635,0;-.4352,-2.759,0;-1.3001,.2469,0;2.1673,-2.759,0;3.4663,-3.5154,0;1.3001,.2469,0;-1.3012,1.7514,0;6.8984,-5.2622,0;7.5112,-4.9095,0;6.4533,-3.0709,0;5.8404,-3.4235,0;.366,-6.2604,0;1.366,-6.2604,0;.866,-6.7604,0;6.4941,-5.7698,0;1.299,-1.25,0;

Duplicates CHEMBL5187431

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187431.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187431.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187431.sdf

Formula	C₂₄H₁₈F₃N₃O₄
MW	469.42
InChIKey	YLCKJMOFQLTACK-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.5786
PSA	89.55
MR	118.96
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.356
PM7_Total_Energy_ev	-6326.82383
PM7_Electronic_Energy_ev	-48078.75303
PM7_Dipole_Debye	3.09219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-1.592
PM7_COSMO_Area_square_ang	450.28
PM7_COSMO_Volue_cubic_ang	506.43
PM7_Electron_Affinity_ev	1.592
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-5.411
PM7_Electronigativity_ev	5.411
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	3.8333229903115997
OPENEYE_Name	~{N}-[4-methyl-3-(4-oxospiro[3~{H}-1,3-benzoxazine-2,3'-oxetane]-7-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILES	c1cc2c(cc1c3cc(ccc3C)NC(=O)c4ccnc(c4)C(F)(F)F)OC5(COC5)NC2=O
Canonical_SMILES	Cc1ccc(cc1c1ccc2c(c1)OC1(NC2=O)COC1)NC(=O)c1ccnc(c1)C(F)(F)F
InChI	1/C24H18F3N3O4/c1-13-2-4-16(29-21(31)15-6-7-28-20(9-15)24(25,26)27)10-18(13)14-3-5-17-19(8-14)34-23(11-33-12-23)30-22(17)32/h2-10H,11-12H2,1H3,(H,29,31)(H,30,32)/f/h29-30H
InChI_3D	1S/C24H18F3N3O4/c1-13-2-4-16(29-21(31)15-6-7-28-20(9-15)24(25,26)27)10-18(13)14-3-5-17-19(8-14)34-23(11-33-12-23)30-22(17)32/h2-10H,11-12H2,1H3,(H,29,31)(H,30,32)
AuxInfo	1/1/N:23,3,1,4,2,5,9,7,8,6,20,21,14,10,13,15,12,11,16,17,19,18,22,24,32,33,34,25,27,26,29,28,31,30/E:(11,12)(25,26,27)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;d5;s1d7;s6s10;s2;s5d8;s3d11;s4d6;s7d12;s8;s12;s13;;;s20s21;s14;s17;s9d17;s18s22;s15s19;d18;d19;s16s22;s20s21;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s23;s23;s23;s26;s27;/rC:2.5974,-5.5142,0;3.4627,-6.0154,0;-.0015,-4.0129,0;-.0015,-3.0077,0;-.8675,.4975,0;1.7335,-3.0077,0;3.4656,-4.0154,0;.8675,.4975,0;-.8675,1.5027,0;2.5988,-4.5142,0;1.7335,-4.0129,0;4.3294,-5.5167,0;;.866,-4.5104,0;.866,-2.5,0;4.3309,-4.5167,0;.8675,1.5027,0;5.1947,-6.0179,0;0,-1,0;7.0285,-4.7794,0;6.3231,-3.5536,0;6.0629,-4.5192,0;.866,-6.2604,0;1.735,2.0001,0;0,2.0104,0;6.0615,-5.5192,0;.866,-1.5,0;5.1933,-7.0179,0;-.866,-1.5,0;5.1976,-4.0179,0;7.2887,-3.8139,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;2.164,-5.7635,0;3.4619,-6.5154,0;-.4341,-4.2635,0;-.4352,-2.759,0;-1.3001,.2469,0;2.1673,-2.759,0;3.4663,-3.5154,0;1.3001,.2469,0;-1.3012,1.7514,0;6.8984,-5.2622,0;7.5112,-4.9095,0;6.4533,-3.0709,0;5.8404,-3.4235,0;.366,-6.2604,0;1.366,-6.2604,0;.866,-6.7604,0;6.4941,-5.7698,0;1.299,-1.25,0;
Duplicates	CHEMBL5187431
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187431.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187431.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187431.sdf