CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14899 (12107)

Formula C₁₉H₁₆F₃N₃O₃

MW 391.35

InChIKey AKQXQLUNFKDZBN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.5635

PSA 76.98

MR 97.2657

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.27812

PM7_Total_Energy_ev -5392.03437

PM7_Electronic_Energy_ev -39042.422

PM7_Dipole_Debye 6.8498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev -1.359

PM7_COSMO_Area_square_ang 364.77

PM7_COSMO_Volue_cubic_ang 430.76

PM7_Electron_Affinity_ev 1.359

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -5.352

PM7_Electronigativity_ev 5.352

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 3.586764838467318

OPENEYE_Name 1,5-dimethyl-6-[2-methyl-4-[[3-(trifluoromethyl)-2-pyridyl]oxy]phenyl]pyrimidine-2,4-dione

SMILES c1cc(c(nc1)Oc2ccc(c(c2)C)c3c(c(=O)[nH]c(=O)n3C)C)C(F)(F)F

Canonical_SMILES Cc1cc(ccc1c1c(C)c(=O)[nH]c(=O)n1C)Oc1ncccc1C(F)(F)F

InChI 1/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)/f/h24H

InChI_3D 1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)

AuxInfo 1/1/N:16,17,18,1,3,4,2,6,5,9,13,10,7,8,12,14,11,15,19,26,27,28,20,21,22,23,24,25/E:(20,21,22)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s5d7;s4d5;d8;s7;d12;s13;;s9;s13;;s8;d6s11;s14s15;s12s15s18;d14;d15;s10s11;s19;s19;s19;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:-.8675,.4975,0;2.6099,4.5105,0;;2.6069,3.5053,0;.8719,3.5104,0;-.8675,1.5027,0;1.7439,5.0105,0;.8675,.4975,0;.8749,4.5156,0;1.7379,3.0001,0;.8675,1.5027,0;1.749,6.7605,0;2.6224,7.258,0;2.6255,8.258,0;.8904,8.2679,0;.0111,5.0194,0;3.4862,6.7541,0;.0098,6.7681,0;1.7328,-.0038,0;0,2.0104,0;1.7638,8.7654,0;.8788,7.2631,0;3.4944,8.7529,0;.0288,8.7755,0;1.735,2.0001,0;1.2315,-.8691,0;2.2341,.8615,0;2.5981,-.505,0;-1.3001,.2469,0;3.0433,4.7598,0;0,-.5,0;3.04,3.2553,0;.4375,3.263,0;-1.3012,1.7514,0;.263,5.4513,0;-.2408,4.5875,0;-.4208,5.2713,0;3.7381,7.186,0;3.2343,6.3222,0;3.9181,6.5022,0;.2573,6.3337,0;-.2376,7.2026,0;-.4246,6.5207,0;1.7674,9.2654,0;

Duplicates DB14899

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14899.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14899.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14899.sdf

Formula	C₁₉H₁₆F₃N₃O₃
MW	391.35
InChIKey	AKQXQLUNFKDZBN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.5635
PSA	76.98
MR	97.2657
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.27812
PM7_Total_Energy_ev	-5392.03437
PM7_Electronic_Energy_ev	-39042.422
PM7_Dipole_Debye	6.8498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	-1.359
PM7_COSMO_Area_square_ang	364.77
PM7_COSMO_Volue_cubic_ang	430.76
PM7_Electron_Affinity_ev	1.359
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-5.352
PM7_Electronigativity_ev	5.352
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	3.586764838467318
OPENEYE_Name	1,5-dimethyl-6-[2-methyl-4-[[3-(trifluoromethyl)-2-pyridyl]oxy]phenyl]pyrimidine-2,4-dione
SMILES	c1cc(c(nc1)Oc2ccc(c(c2)C)c3c(c(=O)[nH]c(=O)n3C)C)C(F)(F)F
Canonical_SMILES	Cc1cc(ccc1c1c(C)c(=O)[nH]c(=O)n1C)Oc1ncccc1C(F)(F)F
InChI	1/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)/f/h24H
InChI_3D	1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)
AuxInfo	1/1/N:16,17,18,1,3,4,2,6,5,9,13,10,7,8,12,14,11,15,19,26,27,28,20,21,22,23,24,25/E:(20,21,22)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s5d7;s4d5;d8;s7;d12;s13;;s9;s13;;s8;d6s11;s14s15;s12s15s18;d14;d15;s10s11;s19;s19;s19;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:-.8675,.4975,0;2.6099,4.5105,0;;2.6069,3.5053,0;.8719,3.5104,0;-.8675,1.5027,0;1.7439,5.0105,0;.8675,.4975,0;.8749,4.5156,0;1.7379,3.0001,0;.8675,1.5027,0;1.749,6.7605,0;2.6224,7.258,0;2.6255,8.258,0;.8904,8.2679,0;.0111,5.0194,0;3.4862,6.7541,0;.0098,6.7681,0;1.7328,-.0038,0;0,2.0104,0;1.7638,8.7654,0;.8788,7.2631,0;3.4944,8.7529,0;.0288,8.7755,0;1.735,2.0001,0;1.2315,-.8691,0;2.2341,.8615,0;2.5981,-.505,0;-1.3001,.2469,0;3.0433,4.7598,0;0,-.5,0;3.04,3.2553,0;.4375,3.263,0;-1.3012,1.7514,0;.263,5.4513,0;-.2408,4.5875,0;-.4208,5.2713,0;3.7381,7.186,0;3.2343,6.3222,0;3.9181,6.5022,0;.2573,6.3337,0;-.2376,7.2026,0;-.4246,6.5207,0;1.7674,9.2654,0;
Duplicates	DB14899
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14899.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14899.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14899.sdf