CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16227 (12927)

Formula C₃₁H₃₂F₃N₃O₅S

MW 615.67

InChIKey ULMFXAMQUGLVGA-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.72

logP 7.3857

PSA 114.88

MR 157.33

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.34632

PM7_Total_Energy_ev -7848.68404

PM7_Electronic_Energy_ev -79693.07796

PM7_Dipole_Debye 8.01332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 522.97

PM7_COSMO_Volue_cubic_ang 701.12

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 2.6862030411449016

OPENEYE_Name 3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-~{N}-[(2~{R})-4,4,4-trifluoro-2-methyl-butyl]indole-5-carboxamide

SMILES c1ccc(c(c1)C)S(=O)(=O)NC(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)C(=O)NCC(C)CC(F)(F)F)C

Canonical_SMILES COc1cc(ccc1Cc1cn(c2c1cc(cc2)C(=O)NC[C@@H](CC(F)(F)F)C)C)C(=O)NS(=O)(=O)c1ccccc1C

InChI 1/C31H32F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-15,18-19H,13,16-17H2,1-4H3,(H,35,38)(H,36,39)/f/h35-36H

InChI_3D 1S/C31H32F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-15,18-19H,13,16-17H2,1-4H3,(H,35,38)(H,36,39)/t19-/m1/s1

AuxInfo 1/1/N:24,23,25,26,1,2,5,8,6,3,4,7,27,9,10,28,29,11,30,16,15,13,14,17,12,18,19,20,21,22,31,40,41,42,33,34,32,35,36,37,38,39,43/E:(32,33,34)(40,41)/F:m/E:m/CRV:43.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s2;;;;s9;s4d9;s3d10;s6;d5;d11s12;s7d12;s10d15;d8s16;s13;s14;s16;;;;s15s17;;;s24s28s29;s28;s11s18s25;s21s29;s22;d21;d22;;;s19s26;s31;s31;s31;s20s34d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;/rC:6.4878,-9.081,0;5.5082,-8.8801,0;4.6046,-3.3719,0;0,1.0058,0;7.1559,-8.3368,0;4.2956,-2.4208,0;.868,1.5138,0;5.1934,-7.9255,0;.868,-.4978,0;2.9559,-3.9128,0;3.2858,.5023,0;1.736,-.0012,0;;3.9398,-4.1189,0;3.3117,-2.2146,0;6.8411,-7.3822,0;2.6938,-.3125,0;1.736,1.0058,0;2.6369,-2.9596,0;5.8583,-7.1717,0;-.8653,-.5013,0;4.2529,-5.0686,0;8.0103,-6.08,0;-3.0957,-1.6385,0;3.0028,2.268,0;.9912,-3.4996,0;3.0028,-1.2636,0;-3.4598,-3.005,0;-1.7292,-2.0025,0;-2.5945,-2.5038,0;-4.3251,-3.5063,0;2.6938,1.3169,0;-.8639,-1.5013,0;5.232,-5.2723,0;-1.732,-.0025,0;3.587,-5.8147,0;4.5954,-6.5351,0;6.4948,-5.9088,0;1.6582,-2.7545,0;-4.8263,-2.641,0;-3.8238,-4.3716,0;-5.1904,-4.0075,0;5.5451,-6.222,0;6.6444,-9.5558,0;5.1758,-9.2536,0;5.094,-3.4744,0;-.4337,1.2545,0;7.6453,-8.4393,0;4.6296,-2.0487,0;.868,2.0138,0;4.7036,-7.8251,0;.8677,-.9978,0;2.6236,-4.2863,0;3.7858,.5023,0;7.6383,-5.746,0;8.3823,-6.4141,0;8.3443,-5.708,0;-2.6631,-1.3878,0;-3.3463,-1.2058,0;-3.5284,-1.8891,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.3638,-3.8331,0;.6187,-3.1661,0;.6577,-3.8721,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.7104,-2.5724,0;-3.2091,-3.4377,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.3438,-2.9364,0;-.4305,-1.7506,0;5.5649,-4.8992,0;

Duplicates DB16227

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16227.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16227.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16227.sdf

Formula	C₃₁H₃₂F₃N₃O₅S
MW	615.67
InChIKey	ULMFXAMQUGLVGA-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.72
logP	7.3857
PSA	114.88
MR	157.33
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.34632
PM7_Total_Energy_ev	-7848.68404
PM7_Electronic_Energy_ev	-79693.07796
PM7_Dipole_Debye	8.01332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	522.97
PM7_COSMO_Volue_cubic_ang	701.12
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	2.6862030411449016
OPENEYE_Name	3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-~{N}-[(2~{R})-4,4,4-trifluoro-2-methyl-butyl]indole-5-carboxamide
SMILES	c1ccc(c(c1)C)S(=O)(=O)NC(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)C(=O)NCC(C)CC(F)(F)F)C
Canonical_SMILES	COc1cc(ccc1Cc1cn(c2c1cc(cc2)C(=O)NC[C@@H](CC(F)(F)F)C)C)C(=O)NS(=O)(=O)c1ccccc1C
InChI	1/C31H32F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-15,18-19H,13,16-17H2,1-4H3,(H,35,38)(H,36,39)/f/h35-36H
InChI_3D	1S/C31H32F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-15,18-19H,13,16-17H2,1-4H3,(H,35,38)(H,36,39)/t19-/m1/s1
AuxInfo	1/1/N:24,23,25,26,1,2,5,8,6,3,4,7,27,9,10,28,29,11,30,16,15,13,14,17,12,18,19,20,21,22,31,40,41,42,33,34,32,35,36,37,38,39,43/E:(32,33,34)(40,41)/F:m/E:m/CRV:43.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s2;;;;s9;s4d9;s3d10;s6;d5;d11s12;s7d12;s10d15;d8s16;s13;s14;s16;;;;s15s17;;;s24s28s29;s28;s11s18s25;s21s29;s22;d21;d22;;;s19s26;s31;s31;s31;s20s34d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s33;s34;/rC:6.4878,-9.081,0;5.5082,-8.8801,0;4.6046,-3.3719,0;0,1.0058,0;7.1559,-8.3368,0;4.2956,-2.4208,0;.868,1.5138,0;5.1934,-7.9255,0;.868,-.4978,0;2.9559,-3.9128,0;3.2858,.5023,0;1.736,-.0012,0;;3.9398,-4.1189,0;3.3117,-2.2146,0;6.8411,-7.3822,0;2.6938,-.3125,0;1.736,1.0058,0;2.6369,-2.9596,0;5.8583,-7.1717,0;-.8653,-.5013,0;4.2529,-5.0686,0;8.0103,-6.08,0;-3.0957,-1.6385,0;3.0028,2.268,0;.9912,-3.4996,0;3.0028,-1.2636,0;-3.4598,-3.005,0;-1.7292,-2.0025,0;-2.5945,-2.5038,0;-4.3251,-3.5063,0;2.6938,1.3169,0;-.8639,-1.5013,0;5.232,-5.2723,0;-1.732,-.0025,0;3.587,-5.8147,0;4.5954,-6.5351,0;6.4948,-5.9088,0;1.6582,-2.7545,0;-4.8263,-2.641,0;-3.8238,-4.3716,0;-5.1904,-4.0075,0;5.5451,-6.222,0;6.6444,-9.5558,0;5.1758,-9.2536,0;5.094,-3.4744,0;-.4337,1.2545,0;7.6453,-8.4393,0;4.6296,-2.0487,0;.868,2.0138,0;4.7036,-7.8251,0;.8677,-.9978,0;2.6236,-4.2863,0;3.7858,.5023,0;7.6383,-5.746,0;8.3823,-6.4141,0;8.3443,-5.708,0;-2.6631,-1.3878,0;-3.3463,-1.2058,0;-3.5284,-1.8891,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.3638,-3.8331,0;.6187,-3.1661,0;.6577,-3.8721,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.7104,-2.5724,0;-3.2091,-3.4377,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.3438,-2.9364,0;-.4305,-1.7506,0;5.5649,-4.8992,0;
Duplicates	DB16227
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16227.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16227.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16227.sdf