CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199379 (2542339)

Formula C₂₁H₂₁F₃N₂O

MW 374.41

InChIKey JAESUTGFTUPQNN-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 6.3014

PSA 44.89

MR 102.017

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.80127

PM7_Total_Energy_ev -4928.63235

PM7_Electronic_Energy_ev -34262.23677

PM7_Dipole_Debye 6.35337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 390.31

PM7_COSMO_Volue_cubic_ang 441.58

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 7.297

PM7_Global_Hardness_ev 3.6485

PM7_Global_Softness_ev 0.27408524050979854

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -0.912125

PM7_Electrophilicity_ev 3.1594356927504452

OPENEYE_Name 3,3-dimethyl-~{N}-[2-[4-(trifluoromethyl)phenyl]-1~{H}-indol-5-yl]butanamide

SMILES c1cc(ccc1c2cc3cc(ccc3[nH]2)NC(=O)CC(C)(C)C)C(F)(F)F

Canonical_SMILES O=C(CC(C)(C)C)Nc1ccc2c(c1)cc([nH]2)c1ccc(cc1)C(F)(F)F

InChI 1/C21H21F3N2O/c1-20(2,3)12-19(27)25-16-8-9-17-14(10-16)11-18(26-17)13-4-6-15(7-5-13)21(22,23)24/h4-11,26H,12H2,1-3H3,(H,25,27)/f/h25H

InChI_3D 1S/C21H21F3N2O/c1-20(2,3)12-19(27)25-16-8-9-17-14(10-16)11-18(26-17)13-4-6-15(7-5-13)21(22,23)24/h4-11,26H,12H2,1-3H3,(H,25,27)

AuxInfo 1/1/N:16,17,18,1,2,3,4,6,5,7,8,19,10,9,11,13,12,14,15,21,20,25,26,27,23,22,24/E:(1,2,3)(4,5)(6,7)(22,23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s7s8;s1d2;s3d4;s5d9;s6d7;d8s10;;;;;s15;s11;s16s17s18s19;s12s14;s13s15;d15;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;;3.2858,.5023,0;-.8639,-1.5013,0;-3.4598,-3.005,0;-2.0932,-3.3691,0;-3.0957,-1.6385,0;-1.7292,-2.0025,0;7.2962,.5025,0;-2.5945,-2.5038,0;2.6938,1.3169,0;-.8653,-.5013,0;.0029,-2,0;7.2961,1.5025,0;7.2963,-.4975,0;8.2962,.5026,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;-3.7104,-2.5724,0;-3.2091,-3.4377,0;-3.8924,-3.2556,0;-2.5259,-3.6197,0;-1.6606,-3.1184,0;-1.8426,-3.8017,0;-2.6631,-1.3878,0;-3.5284,-1.8891,0;-3.3463,-1.2058,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;2.8483,1.7924,0;-1.2987,-.2519,0;

Duplicates CHEMBL5199379

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199379.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199379.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199379.sdf

Formula	C₂₁H₂₁F₃N₂O
MW	374.41
InChIKey	JAESUTGFTUPQNN-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	6.3014
PSA	44.89
MR	102.017
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.80127
PM7_Total_Energy_ev	-4928.63235
PM7_Electronic_Energy_ev	-34262.23677
PM7_Dipole_Debye	6.35337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	390.31
PM7_COSMO_Volue_cubic_ang	441.58
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	7.297
PM7_Global_Hardness_ev	3.6485
PM7_Global_Softness_ev	0.27408524050979854
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-0.912125
PM7_Electrophilicity_ev	3.1594356927504452
OPENEYE_Name	3,3-dimethyl-~{N}-[2-[4-(trifluoromethyl)phenyl]-1~{H}-indol-5-yl]butanamide
SMILES	c1cc(ccc1c2cc3cc(ccc3[nH]2)NC(=O)CC(C)(C)C)C(F)(F)F
Canonical_SMILES	O=C(CC(C)(C)C)Nc1ccc2c(c1)cc([nH]2)c1ccc(cc1)C(F)(F)F
InChI	1/C21H21F3N2O/c1-20(2,3)12-19(27)25-16-8-9-17-14(10-16)11-18(26-17)13-4-6-15(7-5-13)21(22,23)24/h4-11,26H,12H2,1-3H3,(H,25,27)/f/h25H
InChI_3D	1S/C21H21F3N2O/c1-20(2,3)12-19(27)25-16-8-9-17-14(10-16)11-18(26-17)13-4-6-15(7-5-13)21(22,23)24/h4-11,26H,12H2,1-3H3,(H,25,27)
AuxInfo	1/1/N:16,17,18,1,2,3,4,6,5,7,8,19,10,9,11,13,12,14,15,21,20,25,26,27,23,22,24/E:(1,2,3)(4,5)(6,7)(22,23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s7s8;s1d2;s3d4;s5d9;s6d7;d8s10;;;;;s15;s11;s16s17s18s19;s12s14;s13s15;d15;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;1.736,1.0058,0;;3.2858,.5023,0;-.8639,-1.5013,0;-3.4598,-3.005,0;-2.0932,-3.3691,0;-3.0957,-1.6385,0;-1.7292,-2.0025,0;7.2962,.5025,0;-2.5945,-2.5038,0;2.6938,1.3169,0;-.8653,-.5013,0;.0029,-2,0;7.2961,1.5025,0;7.2963,-.4975,0;8.2962,.5026,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;-3.7104,-2.5724,0;-3.2091,-3.4377,0;-3.8924,-3.2556,0;-2.5259,-3.6197,0;-1.6606,-3.1184,0;-1.8426,-3.8017,0;-2.6631,-1.3878,0;-3.5284,-1.8891,0;-3.3463,-1.2058,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;2.8483,1.7924,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5199379
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199379.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199379.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199379.sdf