CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11399 (9161)

Formula C₄₀H₃₃F₃N₄O₃

MW 674.73

InChIKey TUOSYWCFRFNJBS-XRZOXXFINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.94

logP 8.71

PSA 83.44

MR 187.339

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.35364

PM7_Total_Energy_ev -8385.9232

PM7_Electronic_Energy_ev -84148.50985

PM7_Dipole_Debye 3.2231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.197

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 641.38

PM7_COSMO_Volue_cubic_ang 814.18

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 8.197

PM7_Energy_Gap_ev 7.146

PM7_Global_Hardness_ev 3.573

PM7_Global_Softness_ev 0.279876854184159

PM7_Chemical_Potential_ev -4.624

PM7_Electronigativity_ev 4.624

PM7_Back_Donation_Energy_ev -0.89325

PM7_Electrophilicity_ev 2.992076126504338

OPENEYE_Name ~{N}-[(1~{S})-2-[benzyl(methyl)amino]-2-oxo-1-phenyl-ethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide

SMILES c1ccc(cc1)CN(C(=O)C(c2ccccc2)NC(=O)c3cc4cc(ccc4n3C)NC(=O)c5ccccc5c6ccc(cc6)C(F)(F)F)C

Canonical_SMILES CN(C(=O)[C@H](c1ccccc1)NC(=O)c1cc2c(n1C)ccc(c2)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F)Cc1ccccc1

InChI 1/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)/f/h44-45H

InChI_3D 1S/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)/t36-/m0/s1

AuxInfo 1/1/N:37,36,1,2,5,6,7,8,3,4,13,14,15,16,9,12,10,11,17,18,20,19,21,22,38,27,24,28,23,29,31,25,26,30,32,39,33,34,35,40,48,49,50,42,43,44,41,45,46,47/E:(5,6)(7,8)(11,12)(13,14)(17,18)(19,20)(41,42,43)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;;;s4;s5;d6;s7;d8;d10;s11;;d19;;;s21s22;s10d11;d9s24;d12s25;d13s14;d15s16;s17d18;s19d23;s20d21;d22;s26;s32;;;;s27;s28s35;s29;s30s32s36;s31s33;s34s39;s35s37s38;d33;d34;d35;s40;s40;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s36;s36;s36;s37;s37;s37;s38;s38;s39;s42;s43;/rC:10.125,-.8685,0;5.7861,-4.124,0;-3.4688,-3.0102,0;-3.4731,-2.0102,0;9.2604,-1.3711,0;10.1279,.1315,0;4.9185,-3.6265,0;6.6535,-3.6264,0;-2.6034,-3.5115,0;.6459,-3.3837,0;-.2238,-4.8849,0;-2.6033,-1.5063,0;8.3899,-.8686,0;9.2573,.634,0;4.9185,-2.6213,0;6.6535,-2.6212,0;1.5157,-3.8876,0;.646,-5.3888,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;-.2194,-3.8849,0;-1.7336,-3.0076,0;-1.7292,-2.0025,0;8.3839,.1366,0;5.786,-2.1136,0;1.5201,-4.8927,0;1.736,1.0058,0;;3.2858,.5023,0;-.8639,-1.5013,0;4.2858,.5024,0;5.7858,.6364,0;3.0028,2.268,0;6.6517,2.1365,0;7.5178,.6365,0;5.7859,-.3636,0;2.3854,-5.394,0;2.6938,1.3169,0;-.8653,-.5013,0;4.7859,-.3636,0;6.6518,1.1365,0;.0029,-2,0;4.7857,1.3684,0;4.9197,1.1364,0;2.8867,-4.5288,0;1.8841,-6.2593,0;3.2507,-5.8953,0;10.558,-1.1185,0;5.7861,-4.624,0;-3.9014,-3.2608,0;-3.9068,-1.7615,0;9.2612,-1.8711,0;10.5612,.3809,0;4.4859,-3.8772,0;7.0862,-3.877,0;-2.6034,-4.0115,0;.646,-2.8837,0;-.6576,-5.1337,0;-2.6055,-1.0063,0;7.9576,-1.1199,0;9.2587,1.134,0;4.4847,-2.3726,0;7.0872,-2.3725,0;1.9484,-3.637,0;.6437,-5.8888,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.1517,2.1364,0;7.1517,2.1365,0;6.6517,2.6365,0;7.2679,.2035,0;7.7678,1.0695,0;6.2859,-.3636,0;-1.2987,-.2519,0;4.5359,-.7967,0;

Duplicates DB11399

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11399.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11399.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11399.sdf

Formula	C₄₀H₃₃F₃N₄O₃
MW	674.73
InChIKey	TUOSYWCFRFNJBS-XRZOXXFINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.94
logP	8.71
PSA	83.44
MR	187.339
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.35364
PM7_Total_Energy_ev	-8385.9232
PM7_Electronic_Energy_ev	-84148.50985
PM7_Dipole_Debye	3.2231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.197
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	641.38
PM7_COSMO_Volue_cubic_ang	814.18
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	8.197
PM7_Energy_Gap_ev	7.146
PM7_Global_Hardness_ev	3.573
PM7_Global_Softness_ev	0.279876854184159
PM7_Chemical_Potential_ev	-4.624
PM7_Electronigativity_ev	4.624
PM7_Back_Donation_Energy_ev	-0.89325
PM7_Electrophilicity_ev	2.992076126504338
OPENEYE_Name	~{N}-[(1~{S})-2-[benzyl(methyl)amino]-2-oxo-1-phenyl-ethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide
SMILES	c1ccc(cc1)CN(C(=O)C(c2ccccc2)NC(=O)c3cc4cc(ccc4n3C)NC(=O)c5ccccc5c6ccc(cc6)C(F)(F)F)C
Canonical_SMILES	CN(C(=O)[C@H](c1ccccc1)NC(=O)c1cc2c(n1C)ccc(c2)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F)Cc1ccccc1
InChI	1/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)/f/h44-45H
InChI_3D	1S/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)/t36-/m0/s1
AuxInfo	1/1/N:37,36,1,2,5,6,7,8,3,4,13,14,15,16,9,12,10,11,17,18,20,19,21,22,38,27,24,28,23,29,31,25,26,30,32,39,33,34,35,40,48,49,50,42,43,44,41,45,46,47/E:(5,6)(7,8)(11,12)(13,14)(17,18)(19,20)(41,42,43)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;;;s4;s5;d6;s7;d8;d10;s11;;d19;;;s21s22;s10d11;d9s24;d12s25;d13s14;d15s16;s17d18;s19d23;s20d21;d22;s26;s32;;;;s27;s28s35;s29;s30s32s36;s31s33;s34s39;s35s37s38;d33;d34;d35;s40;s40;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s36;s36;s36;s37;s37;s37;s38;s38;s39;s42;s43;/rC:10.125,-.8685,0;5.7861,-4.124,0;-3.4688,-3.0102,0;-3.4731,-2.0102,0;9.2604,-1.3711,0;10.1279,.1315,0;4.9185,-3.6265,0;6.6535,-3.6264,0;-2.6034,-3.5115,0;.6459,-3.3837,0;-.2238,-4.8849,0;-2.6033,-1.5063,0;8.3899,-.8686,0;9.2573,.634,0;4.9185,-2.6213,0;6.6535,-2.6212,0;1.5157,-3.8876,0;.646,-5.3888,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;-.2194,-3.8849,0;-1.7336,-3.0076,0;-1.7292,-2.0025,0;8.3839,.1366,0;5.786,-2.1136,0;1.5201,-4.8927,0;1.736,1.0058,0;;3.2858,.5023,0;-.8639,-1.5013,0;4.2858,.5024,0;5.7858,.6364,0;3.0028,2.268,0;6.6517,2.1365,0;7.5178,.6365,0;5.7859,-.3636,0;2.3854,-5.394,0;2.6938,1.3169,0;-.8653,-.5013,0;4.7859,-.3636,0;6.6518,1.1365,0;.0029,-2,0;4.7857,1.3684,0;4.9197,1.1364,0;2.8867,-4.5288,0;1.8841,-6.2593,0;3.2507,-5.8953,0;10.558,-1.1185,0;5.7861,-4.624,0;-3.9014,-3.2608,0;-3.9068,-1.7615,0;9.2612,-1.8711,0;10.5612,.3809,0;4.4859,-3.8772,0;7.0862,-3.877,0;-2.6034,-4.0115,0;.646,-2.8837,0;-.6576,-5.1337,0;-2.6055,-1.0063,0;7.9576,-1.1199,0;9.2587,1.134,0;4.4847,-2.3726,0;7.0872,-2.3725,0;1.9484,-3.637,0;.6437,-5.8888,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;6.1517,2.1364,0;7.1517,2.1365,0;6.6517,2.6365,0;7.2679,.2035,0;7.7678,1.0695,0;6.2859,-.3636,0;-1.2987,-.2519,0;4.5359,-.7967,0;
Duplicates	DB11399
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11399.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11399.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11399.sdf