CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188371 (2530348)

Formula C₂₁H₂₆F₃N₃O

MW 393.46

InChIKey GCBIUZUFYUNAMI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 5.9529

PSA 58.36

MR 107.823

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.81003

PM7_Total_Energy_ev -5182.43978

PM7_Electronic_Energy_ev -39077.27948

PM7_Dipole_Debye 2.85397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.703

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 413.17

PM7_COSMO_Volue_cubic_ang 477.52

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 7.703

PM7_Energy_Gap_ev 6.992

PM7_Global_Hardness_ev 3.496

PM7_Global_Softness_ev 0.28604118993135014

PM7_Chemical_Potential_ev -4.207

PM7_Electronigativity_ev 4.207

PM7_Back_Donation_Energy_ev -0.874

PM7_Electrophilicity_ev 2.531299914187643

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

SMILES c1cc(ccc1CN(c2ccc(c(c2)N)NC(=O)CC(C)(C)C)C)C(F)(F)F

Canonical_SMILES O=C(CC(C)(C)C)Nc1ccc(cc1N)N(Cc1ccc(cc1)C(F)(F)F)C

InChI 1/C21H26F3N3O/c1-20(2,3)12-19(28)26-18-10-9-16(11-17(18)25)27(4)13-14-5-7-15(8-6-14)21(22,23)24/h5-11H,12-13,25H2,1-4H3,(H,26,28)/f/h26H

InChI_3D 1S/C21H26F3N3O/c1-20(2,3)12-19(28)26-18-10-9-16(11-17(18)25)27(4)13-14-5-7-15(8-6-14)21(22,23)24/h5-11H,12-13,25H2,1-4H3,(H,26,28)

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,5,6,7,19,18,8,9,10,12,11,13,21,20,26,27,28,22,23,24,25/E:(1,2,3)(5,6)(7,8)(22,23,24)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;;;;s8;s13;s9;s14s15s16s19;s12;s11s13;s10s17s18;d13;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;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;.866,-2.5,0;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;.616,-2.933,0;1.116,-2.067,0;1.299,-2.75,0;-.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;

Duplicates CHEMBL5188371

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188371.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188371.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188371.sdf

Formula	C₂₁H₂₆F₃N₃O
MW	393.46
InChIKey	GCBIUZUFYUNAMI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	5.9529
PSA	58.36
MR	107.823
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.81003
PM7_Total_Energy_ev	-5182.43978
PM7_Electronic_Energy_ev	-39077.27948
PM7_Dipole_Debye	2.85397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.703
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	413.17
PM7_COSMO_Volue_cubic_ang	477.52
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	7.703
PM7_Energy_Gap_ev	6.992
PM7_Global_Hardness_ev	3.496
PM7_Global_Softness_ev	0.28604118993135014
PM7_Chemical_Potential_ev	-4.207
PM7_Electronigativity_ev	4.207
PM7_Back_Donation_Energy_ev	-0.874
PM7_Electrophilicity_ev	2.531299914187643
OPENEYE_Name	~{N}-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethyl-butanamide
SMILES	c1cc(ccc1CN(c2ccc(c(c2)N)NC(=O)CC(C)(C)C)C)C(F)(F)F
Canonical_SMILES	O=C(CC(C)(C)C)Nc1ccc(cc1N)N(Cc1ccc(cc1)C(F)(F)F)C
InChI	1/C21H26F3N3O/c1-20(2,3)12-19(28)26-18-10-9-16(11-17(18)25)27(4)13-14-5-7-15(8-6-14)21(22,23)24/h5-11H,12-13,25H2,1-4H3,(H,26,28)/f/h26H
InChI_3D	1S/C21H26F3N3O/c1-20(2,3)12-19(28)26-18-10-9-16(11-17(18)25)27(4)13-14-5-7-15(8-6-14)21(22,23)24/h5-11H,12-13,25H2,1-4H3,(H,26,28)
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,5,6,7,19,18,8,9,10,12,11,13,21,20,26,27,28,22,23,24,25/E:(1,2,3)(5,6)(7,8)(22,23,24)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;;;;s8;s13;s9;s14s15s16s19;s12;s11s13;s10s17s18;d13;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;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;.866,-2.5,0;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;.616,-2.933,0;1.116,-2.067,0;1.299,-2.75,0;-.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;
Duplicates	CHEMBL5188371
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188371.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188371.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188371.sdf