CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12566 (10336)

Formula C₁₈H₁₉F₃N₆O

MW 392.39

InChIKey ASUGUQWIHMTFJL-AVTCJGCBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.7429

PSA 95.59

MR 98.4981

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.6584

PM7_Total_Energy_ev -5277.14824

PM7_Electronic_Energy_ev -42082.27807

PM7_Dipole_Debye 6.83599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 352.59

PM7_COSMO_Volue_cubic_ang 438.39

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 2.755472565496787

OPENEYE_Name (2~{R})-2-methyl-2-[[2-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-~{N}-(2,2,2-trifluoroethyl)butanamide

SMILES c1cc2c(c[nH]c2nc1)c3nccc(n3)NC(C(=O)NCC(F)(F)F)(C)CC

Canonical_SMILES CC[C@](C(=O)NCC(F)(F)F)(Nc1ccnc(n1)c1c[nH]c2c1cccn2)C

InChI 1/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/f/h24-25,27H

InChI_3D 1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,16,7,8,10,9,11,12,17,18,26,27,28,19,20,22,24,21,23,25/E:(19,20,21)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d6s7;d7;s3;s8;;;;s13;;s12s14s15;s16;d4s9;s5d11;d10s11;s6s9;s10s17;s12s16;d12;s18;s18;s18;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s22;s23;s24;/rC:;.868,.5079,0;3.6309,3.1661,0;0,-1.0058,0;2.6471,2.96,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;1.736,-1.0071,0;4.2958,2.4191,0;3.0028,1.262,0;7.3425,1.2878,0;8.1657,3.3668,0;5.9304,1.3659,0;7.4206,2.6998,0;8.9882,.7477,0;6.6755,2.0329,0;9.6551,.0026,0;.868,-1.5037,0;2.3283,2.007,0;3.9866,1.4681,0;2.6938,-1.3184,0;6.0086,2.778,0;8.3212,1.4928,0;7.0307,.3376,0;10.4002,.6696,0;8.91,-.6643,0;10.3221,-.7425,0;-.4337,.2487,0;.868,1.0079,0;3.7874,3.6409,0;-.4327,-1.2564,0;2.3147,3.3335,0;3.7858,-.5036,0;8.4992,2.9942,0;7.8322,3.7393,0;8.5383,3.7003,0;6.2639,.9934,0;5.597,1.7385,0;5.5579,1.0325,0;7.7541,2.3273,0;7.0871,3.0724,0;8.6156,.4143,0;9.3607,1.0812,0;2.8483,-1.7939,0;6.1645,3.2531,0;8.4771,1.9679,0;

Duplicates DB12566

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12566.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12566.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12566.sdf

Formula	C₁₈H₁₉F₃N₆O
MW	392.39
InChIKey	ASUGUQWIHMTFJL-AVTCJGCBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.7429
PSA	95.59
MR	98.4981
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.6584
PM7_Total_Energy_ev	-5277.14824
PM7_Electronic_Energy_ev	-42082.27807
PM7_Dipole_Debye	6.83599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	352.59
PM7_COSMO_Volue_cubic_ang	438.39
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	2.755472565496787
OPENEYE_Name	(2~{R})-2-methyl-2-[[2-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-~{N}-(2,2,2-trifluoroethyl)butanamide
SMILES	c1cc2c(c[nH]c2nc1)c3nccc(n3)NC(C(=O)NCC(F)(F)F)(C)CC
Canonical_SMILES	CC[C@](C(=O)NCC(F)(F)F)(Nc1ccnc(n1)c1c[nH]c2c1cccn2)C
InChI	1/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/f/h24-25,27H
InChI_3D	1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,16,7,8,10,9,11,12,17,18,26,27,28,19,20,22,24,21,23,25/E:(19,20,21)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d6s7;d7;s3;s8;;;;s13;;s12s14s15;s16;d4s9;s5d11;d10s11;s6s9;s10s17;s12s16;d12;s18;s18;s18;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s22;s23;s24;/rC:;.868,.5079,0;3.6309,3.1661,0;0,-1.0058,0;2.6471,2.96,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;1.736,-1.0071,0;4.2958,2.4191,0;3.0028,1.262,0;7.3425,1.2878,0;8.1657,3.3668,0;5.9304,1.3659,0;7.4206,2.6998,0;8.9882,.7477,0;6.6755,2.0329,0;9.6551,.0026,0;.868,-1.5037,0;2.3283,2.007,0;3.9866,1.4681,0;2.6938,-1.3184,0;6.0086,2.778,0;8.3212,1.4928,0;7.0307,.3376,0;10.4002,.6696,0;8.91,-.6643,0;10.3221,-.7425,0;-.4337,.2487,0;.868,1.0079,0;3.7874,3.6409,0;-.4327,-1.2564,0;2.3147,3.3335,0;3.7858,-.5036,0;8.4992,2.9942,0;7.8322,3.7393,0;8.5383,3.7003,0;6.2639,.9934,0;5.597,1.7385,0;5.5579,1.0325,0;7.7541,2.3273,0;7.0871,3.0724,0;8.6156,.4143,0;9.3607,1.0812,0;2.8483,-1.7939,0;6.1645,3.2531,0;8.4771,1.9679,0;
Duplicates	DB12566
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12566.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12566.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12566.sdf