CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197283 (2540145)

Formula C₂₀H₂₄F₃N₃O

MW 379.43

InChIKey PQVFAZMGBYIYOF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 6.0016

PSA 67.15

MR 102.922

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.62801

PM7_Total_Energy_ev -5032.79769

PM7_Electronic_Energy_ev -35456.09283

PM7_Dipole_Debye 4.22493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.773

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 403.98

PM7_COSMO_Volue_cubic_ang 459.3

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 7.773

PM7_Energy_Gap_ev 6.753

PM7_Global_Hardness_ev 3.3765

PM7_Global_Softness_ev 0.2961646675551607

PM7_Chemical_Potential_ev -4.3965

PM7_Electronigativity_ev 4.3965

PM7_Back_Donation_Energy_ev -0.844125

PM7_Electrophilicity_ev 2.8623148600621944

OPENEYE_Name ~{N}-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethyl-butanamide

SMILES c1cc(ccc1CNc2ccc(c(c2)N)NC(=O)CC(C)(C)C)C(F)(F)F

Canonical_SMILES O=C(CC(C)(C)C)Nc1ccc(cc1N)NCc1ccc(cc1)C(F)(F)F

InChI 1/C20H24F3N3O/c1-19(2,3)11-18(27)26-17-9-8-15(10-16(17)24)25-12-13-4-6-14(7-5-13)20(21,22)23/h4-10,25H,11-12,24H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C20H24F3N3O/c1-19(2,3)11-18(27)26-17-9-8-15(10-16(17)24)25-12-13-4-6-14(7-5-13)20(21,22)23/h4-10,25H,11-12,24H2,1-3H3,(H,26,27)

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,6,7,18,17,8,9,10,12,11,13,20,19,25,26,27,21,23,22,24/E:(1,2,3)(4,5)(6,7)(21,22,23)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;;;s8;s13;s9;s14s15s16s18;s12;s11s13;s10s17;d13;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-3.5,0;-1.7313,-4.0038,0;-1.7373,-1.9987,0;;0,2.0104,0;-.866,-2.5,0;-2.6026,-3.5025,0;-2.61,-2.4974,0;-3.462,-5.0063,0;-6.0535,-6.5177,0;-5.6935,-5.1501,0;-4.6858,-6.8777,0;0,-1,0;-4.3258,-5.5101,0;0,3.0104,0;-5.1896,-6.0139,0;-3.4767,-1.9986,0;-3.4664,-4.0063,0;0,-2,0;-2.5938,-5.5025,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,-3.7494,0;-1.7299,-4.5038,0;-1.7365,-1.4987,0;-5.8016,-6.9496,0;-6.3054,-6.0858,0;-6.4854,-6.7696,0;-6.1254,-5.402,0;-5.2615,-4.8982,0;-5.9454,-4.7182,0;-4.2539,-6.6258,0;-5.1177,-7.1296,0;-4.4339,-7.3096,0;.5,-1,0;-.5,-1,0;-4.0739,-5.942,0;-4.5777,-5.0782,0;-3.9094,-2.2492,0;-3.4775,-1.4986,0;-3.9005,-3.7582,0;.433,-2.25,0;

Duplicates CHEMBL5197283

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197283.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197283.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197283.sdf

Formula	C₂₀H₂₄F₃N₃O
MW	379.43
InChIKey	PQVFAZMGBYIYOF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	6.0016
PSA	67.15
MR	102.922
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.62801
PM7_Total_Energy_ev	-5032.79769
PM7_Electronic_Energy_ev	-35456.09283
PM7_Dipole_Debye	4.22493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.773
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	403.98
PM7_COSMO_Volue_cubic_ang	459.3
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	7.773
PM7_Energy_Gap_ev	6.753
PM7_Global_Hardness_ev	3.3765
PM7_Global_Softness_ev	0.2961646675551607
PM7_Chemical_Potential_ev	-4.3965
PM7_Electronigativity_ev	4.3965
PM7_Back_Donation_Energy_ev	-0.844125
PM7_Electrophilicity_ev	2.8623148600621944
OPENEYE_Name	~{N}-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3,3-dimethyl-butanamide
SMILES	c1cc(ccc1CNc2ccc(c(c2)N)NC(=O)CC(C)(C)C)C(F)(F)F
Canonical_SMILES	O=C(CC(C)(C)C)Nc1ccc(cc1N)NCc1ccc(cc1)C(F)(F)F
InChI	1/C20H24F3N3O/c1-19(2,3)11-18(27)26-17-9-8-15(10-16(17)24)25-12-13-4-6-14(7-5-13)20(21,22)23/h4-10,25H,11-12,24H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C20H24F3N3O/c1-19(2,3)11-18(27)26-17-9-8-15(10-16(17)24)25-12-13-4-6-14(7-5-13)20(21,22)23/h4-10,25H,11-12,24H2,1-3H3,(H,26,27)
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,6,7,18,17,8,9,10,12,11,13,20,19,25,26,27,21,23,22,24/E:(1,2,3)(4,5)(6,7)(21,22,23)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;;;s8;s13;s9;s14s15s16s18;s12;s11s13;s10s17;d13;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-3.5,0;-1.7313,-4.0038,0;-1.7373,-1.9987,0;;0,2.0104,0;-.866,-2.5,0;-2.6026,-3.5025,0;-2.61,-2.4974,0;-3.462,-5.0063,0;-6.0535,-6.5177,0;-5.6935,-5.1501,0;-4.6858,-6.8777,0;0,-1,0;-4.3258,-5.5101,0;0,3.0104,0;-5.1896,-6.0139,0;-3.4767,-1.9986,0;-3.4664,-4.0063,0;0,-2,0;-2.5938,-5.5025,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,-3.7494,0;-1.7299,-4.5038,0;-1.7365,-1.4987,0;-5.8016,-6.9496,0;-6.3054,-6.0858,0;-6.4854,-6.7696,0;-6.1254,-5.402,0;-5.2615,-4.8982,0;-5.9454,-4.7182,0;-4.2539,-6.6258,0;-5.1177,-7.1296,0;-4.4339,-7.3096,0;.5,-1,0;-.5,-1,0;-4.0739,-5.942,0;-4.5777,-5.0782,0;-3.9094,-2.2492,0;-3.4775,-1.4986,0;-3.9005,-3.7582,0;.433,-2.25,0;
Duplicates	CHEMBL5197283
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197283.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197283.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197283.sdf