CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06070_p0 (5636)

Formula C₂₅H₃₀F₃N₅O₄

MW 521.54

InChIKey AVDSOVJPJZVBTC-QDIHOGQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.74

logP 4.8437

PSA 142.33

MR 128.702

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.90061

PM7_Total_Energy_ev -6986.06203

PM7_Electronic_Energy_ev -62265.68771

PM7_Dipole_Debye 6.64559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 493.93

PM7_COSMO_Volue_cubic_ang 599.53

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 3.430958168382159

OPENEYE_Name [4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 2-aminoacetate

SMILES c1cc(cc(c1C(=O)N)NC2CCC(CC2)OC(=O)CN)n3c4c(c(n3)C(F)(F)F)C(=O)CC(C4)(C)C

Canonical_SMILES NCC(=O)O[C@@H]1CC[C@H](CC1)Nc1cc(ccc1C(=O)N)n1nc(c2c1CC(C)(C)CC2=O)C(F)(F)F

InChI 1/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)/f/h30H2

InChI_3D 1S/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)/t13-,15-

AuxInfo 1/1/N:22,23,15,16,2,17,18,1,3,13,14,24,19,6,20,5,7,8,10,12,4,9,11,21,25,35,36,37,29,28,30,26,27,31,33,32,34/E:(1,2)(3,4)(6,7)(26,27,28)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s4;s4;s5;;s8;s10;;;s15;s16;s15s16;s17s18;s13s14;s21;s21;s12;s9;d9;s6s8s26;s11;s24;s7s19;d10;d11;d12;s12s20;s25;s25;s25;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s28;s28;s29;s29;s30;/rC:2.6397,3.9644,0;2.3348,3.012,0;3.9858,2.4782,0;1.736,-.0013,0;3.6227,4.1748,0;3.0028,2.2678,0;4.3007,3.4328,0;1.736,1.0058,0;2.6938,-.3126,0;.868,-.4979,0;3.9275,5.1272,0;10.5898,.9685,0;.868,1.5137,0;;6.8237,1.4151,0;7.0644,3.1333,0;7.8192,1.2757,0;8.0599,2.9939,0;6.4513,2.3432,0;8.4423,2.0643,0;0,1.0058,0;-1.7228,.6986,0;-.3457,1.9442,0;11.2578,.2243,0;3.0028,-1.2637,0;3.2858,.5022,0;2.6938,1.3168,0;3.2551,5.8674,0;11.9258,-.5198,0;5.2785,3.6421,0;.8674,-1.4979,0;4.9047,5.3394,0;10.9002,1.9191,0;9.6113,.7621,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;2.3041,4.335,0;1.8459,2.9074,0;4.3198,2.1061,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;6.3345,1.3119,0;6.8409,.9154,0;7.2182,3.6091,0;6.6224,3.367,0;7.6639,.8004,0;8.2598,1.0394,0;8.5485,3.1,0;8.0412,3.4935,0;6.0272,2.0785,0;8.8657,2.3303,0;-1.635,.2063,0;-1.8106,1.1908,0;-2.2151,.6108,0;.1235,2.117,0;-.5185,2.4133,0;-.8148,1.7713,0;11.6299,.5583,0;10.8857,-.1097,0;2.7665,5.7613,0;3.4076,6.3436,0;12.415,-.4166,0;11.7705,-.9951,0;5.4324,4.1178,0;

Duplicates DB06070_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06070_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06070_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06070_p0.sdf

Formula	C₂₅H₃₀F₃N₅O₄
MW	521.54
InChIKey	AVDSOVJPJZVBTC-QDIHOGQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.74
logP	4.8437
PSA	142.33
MR	128.702
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.90061
PM7_Total_Energy_ev	-6986.06203
PM7_Electronic_Energy_ev	-62265.68771
PM7_Dipole_Debye	6.64559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	493.93
PM7_COSMO_Volue_cubic_ang	599.53
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	3.430958168382159
OPENEYE_Name	[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 2-aminoacetate
SMILES	c1cc(cc(c1C(=O)N)NC2CCC(CC2)OC(=O)CN)n3c4c(c(n3)C(F)(F)F)C(=O)CC(C4)(C)C
Canonical_SMILES	NCC(=O)O[C@@H]1CC[C@H](CC1)Nc1cc(ccc1C(=O)N)n1nc(c2c1CC(C)(C)CC2=O)C(F)(F)F
InChI	1/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)/f/h30H2
InChI_3D	1S/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)/t13-,15-
AuxInfo	1/1/N:22,23,15,16,2,17,18,1,3,13,14,24,19,6,20,5,7,8,10,12,4,9,11,21,25,35,36,37,29,28,30,26,27,31,33,32,34/E:(1,2)(3,4)(6,7)(26,27,28)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s4;s4;s5;;s8;s10;;;s15;s16;s15s16;s17s18;s13s14;s21;s21;s12;s9;d9;s6s8s26;s11;s24;s7s19;d10;d11;d12;s12s20;s25;s25;s25;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s28;s28;s29;s29;s30;/rC:2.6397,3.9644,0;2.3348,3.012,0;3.9858,2.4782,0;1.736,-.0013,0;3.6227,4.1748,0;3.0028,2.2678,0;4.3007,3.4328,0;1.736,1.0058,0;2.6938,-.3126,0;.868,-.4979,0;3.9275,5.1272,0;10.5898,.9685,0;.868,1.5137,0;;6.8237,1.4151,0;7.0644,3.1333,0;7.8192,1.2757,0;8.0599,2.9939,0;6.4513,2.3432,0;8.4423,2.0643,0;0,1.0058,0;-1.7228,.6986,0;-.3457,1.9442,0;11.2578,.2243,0;3.0028,-1.2637,0;3.2858,.5022,0;2.6938,1.3168,0;3.2551,5.8674,0;11.9258,-.5198,0;5.2785,3.6421,0;.8674,-1.4979,0;4.9047,5.3394,0;10.9002,1.9191,0;9.6113,.7621,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;2.3041,4.335,0;1.8459,2.9074,0;4.3198,2.1061,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;6.3345,1.3119,0;6.8409,.9154,0;7.2182,3.6091,0;6.6224,3.367,0;7.6639,.8004,0;8.2598,1.0394,0;8.5485,3.1,0;8.0412,3.4935,0;6.0272,2.0785,0;8.8657,2.3303,0;-1.635,.2063,0;-1.8106,1.1908,0;-2.2151,.6108,0;.1235,2.117,0;-.5185,2.4133,0;-.8148,1.7713,0;11.6299,.5583,0;10.8857,-.1097,0;2.7665,5.7613,0;3.4076,6.3436,0;12.415,-.4166,0;11.7705,-.9951,0;5.4324,4.1178,0;
Duplicates	DB06070_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06070_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06070_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06070_p0.sdf