CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07545 (7007)

Formula C₂₁H₁₈F₃N₅O

MW 413.41

InChIKey RDTDWGQDFJPTPD-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 5.5501

PSA 78.94

MR 107.934

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.04349

PM7_Total_Energy_ev -5444.8209

PM7_Electronic_Energy_ev -44310.34437

PM7_Dipole_Debye 2.49769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 366.18

PM7_COSMO_Volue_cubic_ang 472.61

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 2.715331613390385

OPENEYE_Name ~{N}-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]cyclopropanecarboxamide

SMILES c1cc(cc(c1)Nc2ccnc(n2)Nc3cccc(c3)NC(=O)C4CC4)C(F)(F)F

Canonical_SMILES O=C(C1CC1)Nc1cccc(c1)Nc1nccc(n1)Nc1cccc(c1)C(F)(F)F

InChI 1/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)/f/h26-28H

InChI_3D 1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)

AuxInfo 1/1/N:1,2,3,4,6,5,18,19,7,10,8,9,20,11,12,14,13,15,17,16,21,28,29,30,22,24,26,25,23,27/E:(7,8)(22,23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d7;s3d8;d4s8;s5d9;d6s9;s7;;;;s18;s17s18s19;s11;s10d16;d15s16;s12s15;s13s16;s14s17;d17;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s24;s25;s26;/rC:3.4774,-2.0028,0;3.4792,4.0014,0;3.4745,-3.0028,0;2.6069,-1.5002,0;3.4719,3.0014,0;2.6108,4.5077,0;;1.7394,-3.0027,0;1.7368,3.009,0;0,1.0051,0;2.6099,-3.5053,0;1.7334,-1.9976,0;2.6052,2.5026,0;1.7353,4.0141,0;.8674,-.4976,0;1.7348,1.0051,0;.8757,5.5179,0;.358,6.9618,0;-.6276,6.7928,0;.0119,6.0216,0;2.6113,-4.5053,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;.8714,4.5179,0;1.7439,6.0141,0;1.6113,-4.5068,0;3.6113,-4.5039,0;2.6128,-5.5053,0;3.9108,-1.7534,0;3.9136,4.2489,0;3.9075,-3.2528,0;2.6083,-1.0002,0;3.9039,2.7495,0;2.6145,5.0077,0;-.4327,-.2506,0;1.3071,-3.254,0;1.3035,2.7596,0;-.4337,1.2538,0;.3601,7.4618,0;.85,6.873,0;-1.062,6.5452,0;-.7963,7.2635,0;-.3114,5.6402,0;.4344,-1.7476,0;3.0346,1.2513,0;.4373,4.2697,0;

Duplicates DB07545

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07545.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07545.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07545.sdf

Formula	C₂₁H₁₈F₃N₅O
MW	413.41
InChIKey	RDTDWGQDFJPTPD-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	5.5501
PSA	78.94
MR	107.934
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.04349
PM7_Total_Energy_ev	-5444.8209
PM7_Electronic_Energy_ev	-44310.34437
PM7_Dipole_Debye	2.49769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	366.18
PM7_COSMO_Volue_cubic_ang	472.61
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	2.715331613390385
OPENEYE_Name	~{N}-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]cyclopropanecarboxamide
SMILES	c1cc(cc(c1)Nc2ccnc(n2)Nc3cccc(c3)NC(=O)C4CC4)C(F)(F)F
Canonical_SMILES	O=C(C1CC1)Nc1cccc(c1)Nc1nccc(n1)Nc1cccc(c1)C(F)(F)F
InChI	1/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)/f/h26-28H
InChI_3D	1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
AuxInfo	1/1/N:1,2,3,4,6,5,18,19,7,10,8,9,20,11,12,14,13,15,17,16,21,28,29,30,22,24,26,25,23,27/E:(7,8)(22,23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d7;s3d8;d4s8;s5d9;d6s9;s7;;;;s18;s17s18s19;s11;s10d16;d15s16;s12s15;s13s16;s14s17;d17;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s24;s25;s26;/rC:3.4774,-2.0028,0;3.4792,4.0014,0;3.4745,-3.0028,0;2.6069,-1.5002,0;3.4719,3.0014,0;2.6108,4.5077,0;;1.7394,-3.0027,0;1.7368,3.009,0;0,1.0051,0;2.6099,-3.5053,0;1.7334,-1.9976,0;2.6052,2.5026,0;1.7353,4.0141,0;.8674,-.4976,0;1.7348,1.0051,0;.8757,5.5179,0;.358,6.9618,0;-.6276,6.7928,0;.0119,6.0216,0;2.6113,-4.5053,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;.8714,4.5179,0;1.7439,6.0141,0;1.6113,-4.5068,0;3.6113,-4.5039,0;2.6128,-5.5053,0;3.9108,-1.7534,0;3.9136,4.2489,0;3.9075,-3.2528,0;2.6083,-1.0002,0;3.9039,2.7495,0;2.6145,5.0077,0;-.4327,-.2506,0;1.3071,-3.254,0;1.3035,2.7596,0;-.4337,1.2538,0;.3601,7.4618,0;.85,6.873,0;-1.062,6.5452,0;-.7963,7.2635,0;-.3114,5.6402,0;.4344,-1.7476,0;3.0346,1.2513,0;.4373,4.2697,0;
Duplicates	DB07545
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07545.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07545.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07545.sdf