CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17055 (13309)

Formula C₂₃H₂₇F₃N₄O₃

MW 464.49

InChIKey ZFVRYNYOPQZKDG-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 4.6338

PSA 110.24

MR 116.257

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.39867

PM7_Total_Energy_ev -6218.26669

PM7_Electronic_Energy_ev -53225.27057

PM7_Dipole_Debye 9.04116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 435.84

PM7_COSMO_Volue_cubic_ang 535.71

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 3.382011904761905

OPENEYE_Name 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide

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

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

InChI 1/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/f/h27H2

InChI_3D 1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-

AuxInfo 1/1/N:21,22,14,15,2,16,17,1,3,12,13,18,6,19,5,7,8,10,4,9,11,20,23,31,32,33,26,27,24,25,30,28,29/E:(1,2)(3,4)(6,7)(24,25,26)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s4;s4;s5;s8;s10;;;s14;s15;s14s15;s16s17;s12s13;s20;s20;s9;d9;s6s8s24;s11;s7s18;d10;d11;s19;s23;s23;s23;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s22;s26;s26;s27;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;.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;3.0028,-1.2637,0;3.2858,.5022,0;2.6938,1.3168,0;3.2551,5.8674,0;5.2785,3.6421,0;.8674,-1.4979,0;4.9047,5.3394,0;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;2.7665,5.7613,0;3.4076,6.3436,0;5.4324,4.1178,0;10.1005,.8653,0;

Duplicates DB17055

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17055.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17055.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17055.sdf

Formula	C₂₃H₂₇F₃N₄O₃
MW	464.49
InChIKey	ZFVRYNYOPQZKDG-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	4.6338
PSA	110.24
MR	116.257
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.39867
PM7_Total_Energy_ev	-6218.26669
PM7_Electronic_Energy_ev	-53225.27057
PM7_Dipole_Debye	9.04116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	435.84
PM7_COSMO_Volue_cubic_ang	535.71
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	3.382011904761905
OPENEYE_Name	4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
SMILES	c1cc(cc(c1C(=O)N)NC2CCC(CC2)O)n3c4c(c(n3)C(F)(F)F)C(=O)CC(C4)(C)C
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)Nc1cc(ccc1C(=O)N)n1nc(c2c1CC(C)(C)CC2=O)C(F)(F)F
InChI	1/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/f/h27H2
InChI_3D	1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-
AuxInfo	1/1/N:21,22,14,15,2,16,17,1,3,12,13,18,6,19,5,7,8,10,4,9,11,20,23,31,32,33,26,27,24,25,30,28,29/E:(1,2)(3,4)(6,7)(24,25,26)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s4;s4;s5;s8;s10;;;s14;s15;s14s15;s16s17;s12s13;s20;s20;s9;d9;s6s8s24;s11;s7s18;d10;d11;s19;s23;s23;s23;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;s21;s22;s22;s22;s26;s26;s27;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;.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;3.0028,-1.2637,0;3.2858,.5022,0;2.6938,1.3168,0;3.2551,5.8674,0;5.2785,3.6421,0;.8674,-1.4979,0;4.9047,5.3394,0;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;2.7665,5.7613,0;3.4076,6.3436,0;5.4324,4.1178,0;10.1005,.8653,0;
Duplicates	DB17055
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17055.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17055.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17055.sdf