CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194764 (2537402)

Formula C₁₉H₁₅F₄N₃O₃

MW 409.35

InChIKey JKGVUHSKYFFPBH-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.63268

PSA 90.27

MR 93.4147

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.40209

PM7_Total_Energy_ev -5843.32855

PM7_Electronic_Energy_ev -43849.7053

PM7_Dipole_Debye 6.38708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.362

PM7_LUMO_Energy_ev -1.723

PM7_COSMO_Area_square_ang 358.4

PM7_COSMO_Volue_cubic_ang 428.37

PM7_Electron_Affinity_ev 1.723

PM7_Ionization_Energy_ev 10.362

PM7_Energy_Gap_ev 8.639

PM7_Global_Hardness_ev 4.3195

PM7_Global_Softness_ev 0.23150827642088204

PM7_Chemical_Potential_ev -6.0425

PM7_Electronigativity_ev 6.0425

PM7_Back_Donation_Energy_ev -1.079875

PM7_Electrophilicity_ev 4.226392666975344

OPENEYE_Name (1~{R},2~{S},6~{S},7~{R},9~{S})-4-[4-cyano-3-(trifluoromethyl)phenyl]-9-fluoro-~{N}-methyl-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decane-2-carboxamide

SMILES C(#N)c1ccc(cc1C(F)(F)F)N2C(=O)C3C4CC(C3(C2=O)C(=O)NC)C(C4)F

Canonical_SMILES CNC(=O)[C@]12[C@H]3C[C@@H]([C@@H]2C(=O)N(C1=O)c1ccc(c(c1)C(F)(F)F)C#N)C[C@@H]3F

InChI 1/C19H15F4N3O3/c1-25-16(28)18-12-4-9(5-13(12)20)14(18)15(27)26(17(18)29)10-3-2-8(7-24)11(6-10)19(21,22)23/h2-3,6,9,12-14H,4-5H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C19H15F4N3O3/c1-25-16(28)18-12-4-9(5-13(12)20)14(18)15(27)26(17(18)29)10-3-2-8(7-24)11(6-10)19(21,22)23/h2-3,6,9,12-14H,4-5H2,1H3,(H,25,28)/t9-,12+,13+,14-,18-/m1/s1

AuxInfo 1/1/N:18,2,3,11,12,4,1,5,14,7,6,15,16,13,8,10,9,17,19,26,27,28,29,20,22,21,23,25,24/E:(21,22,23)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOOFFFFHHHHHHHHHHHHHHH/rB:;d2;;s1s2;s4d5;s3d4;;;;;;s8;s11s12s13;s11;s12s15;s9s10s13s15;;s6;t1;s7s8s9;s10s18;d8;d9;d10;s16;s19;s19;s19;s2;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s22;/rC:4.0103,-.0204,0;2.5084,-.8803,0;1.5033,-.8752,0;1.5121,.8598,0;3.0104,-.0153,0;2.5173,.8547,0;1,-.0051,0;-.5982,-.8144,0;-.5899,.8205,0;-1.3663,2.2482,0;-2.9659,-.0171,0;-3.2852,-.4992,0;-1.5469,-.4983,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-3.2856,.5069,0;-1.5474,.5076,0;-.3497,3.6505,0;3.0229,1.7174,0;5.0103,-.0255,0;;-.4532,2.6559,0;-.2952,-1.7674,0;-.2793,1.771,0;-2.1759,2.8351,0;-4.2705,.3338,0;2.1602,2.2231,0;3.8857,1.2118,0;3.5286,2.5801,0;2.7569,-1.3142,0;1.2523,-1.3076,0;1.2656,1.2948,0;-3.3513,-.3357,0;-3.3524,.3001,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-1.495,-.9956,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;-3.4559,.977,0;.1476,3.5988,0;-.847,3.7023,0;-.298,4.1478,0;-.0484,2.3624,0;

Duplicates CHEMBL5194764

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194764.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194764.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194764.sdf

Formula	C₁₉H₁₅F₄N₃O₃
MW	409.35
InChIKey	JKGVUHSKYFFPBH-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.63268
PSA	90.27
MR	93.4147
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.40209
PM7_Total_Energy_ev	-5843.32855
PM7_Electronic_Energy_ev	-43849.7053
PM7_Dipole_Debye	6.38708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.362
PM7_LUMO_Energy_ev	-1.723
PM7_COSMO_Area_square_ang	358.4
PM7_COSMO_Volue_cubic_ang	428.37
PM7_Electron_Affinity_ev	1.723
PM7_Ionization_Energy_ev	10.362
PM7_Energy_Gap_ev	8.639
PM7_Global_Hardness_ev	4.3195
PM7_Global_Softness_ev	0.23150827642088204
PM7_Chemical_Potential_ev	-6.0425
PM7_Electronigativity_ev	6.0425
PM7_Back_Donation_Energy_ev	-1.079875
PM7_Electrophilicity_ev	4.226392666975344
OPENEYE_Name	(1~{R},2~{S},6~{S},7~{R},9~{S})-4-[4-cyano-3-(trifluoromethyl)phenyl]-9-fluoro-~{N}-methyl-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decane-2-carboxamide
SMILES	C(#N)c1ccc(cc1C(F)(F)F)N2C(=O)C3C4CC(C3(C2=O)C(=O)NC)C(C4)F
Canonical_SMILES	CNC(=O)[C@]12[C@H]3C[C@@H]([C@@H]2C(=O)N(C1=O)c1ccc(c(c1)C(F)(F)F)C#N)C[C@@H]3F
InChI	1/C19H15F4N3O3/c1-25-16(28)18-12-4-9(5-13(12)20)14(18)15(27)26(17(18)29)10-3-2-8(7-24)11(6-10)19(21,22)23/h2-3,6,9,12-14H,4-5H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C19H15F4N3O3/c1-25-16(28)18-12-4-9(5-13(12)20)14(18)15(27)26(17(18)29)10-3-2-8(7-24)11(6-10)19(21,22)23/h2-3,6,9,12-14H,4-5H2,1H3,(H,25,28)/t9-,12+,13+,14-,18-/m1/s1
AuxInfo	1/1/N:18,2,3,11,12,4,1,5,14,7,6,15,16,13,8,10,9,17,19,26,27,28,29,20,22,21,23,25,24/E:(21,22,23)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNOOOFFFFHHHHHHHHHHHHHHH/rB:;d2;;s1s2;s4d5;s3d4;;;;;;s8;s11s12s13;s11;s12s15;s9s10s13s15;;s6;t1;s7s8s9;s10s18;d8;d9;d10;s16;s19;s19;s19;s2;s3;s4;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s22;/rC:4.0103,-.0204,0;2.5084,-.8803,0;1.5033,-.8752,0;1.5121,.8598,0;3.0104,-.0153,0;2.5173,.8547,0;1,-.0051,0;-.5982,-.8144,0;-.5899,.8205,0;-1.3663,2.2482,0;-2.9659,-.0171,0;-3.2852,-.4992,0;-1.5469,-.4983,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-3.2856,.5069,0;-1.5474,.5076,0;-.3497,3.6505,0;3.0229,1.7174,0;5.0103,-.0255,0;;-.4532,2.6559,0;-.2952,-1.7674,0;-.2793,1.771,0;-2.1759,2.8351,0;-4.2705,.3338,0;2.1602,2.2231,0;3.8857,1.2118,0;3.5286,2.5801,0;2.7569,-1.3142,0;1.2523,-1.3076,0;1.2656,1.2948,0;-3.3513,-.3357,0;-3.3524,.3001,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-1.495,-.9956,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;-3.4559,.977,0;.1476,3.5988,0;-.847,3.7023,0;-.298,4.1478,0;-.0484,2.3624,0;
Duplicates	CHEMBL5194764
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194764.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194764.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194764.sdf