CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12933 (10699)

Formula C₂₀H₁₉F₃IN₃O₅

MW 565.29

InChIKey FIMYFEGKMOCQKT-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.56

logP 3.5616

PSA 100.13

MR 118.803

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.81694

PM7_Total_Energy_ev -6364.8711

PM7_Electronic_Energy_ev -49841.95283

PM7_Dipole_Debye 3.27148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -1.246

PM7_COSMO_Area_square_ang 449.51

PM7_COSMO_Volue_cubic_ang 517.19

PM7_Electron_Affinity_ev 1.246

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 3.3137837547068316

OPENEYE_Name 3,4-difluoro-2-(2-fluoro-4-iodo-anilino)-~{N}-(2-hydroxyethoxy)-5-[(3-oxooxazinan-2-yl)methyl]benzamide

SMILES c1cc(cc(c1Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO)F)I

Canonical_SMILES OCCONC(=O)c1cc(CN2OCCCC2=O)c(c(c1Nc1ccc(cc1F)I)F)F

InChI 1/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)/f/h26H

InChI_3D 1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)

AuxInfo 1/1/N:16,15,2,1,19,17,20,3,4,18,6,12,5,9,7,13,10,11,8,14,29,30,31,32,22,23,21,27,24,25,28,26/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFIHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s5;s4d7;d6;d8s10;s2d4;;s5;s13;s15;s16;s6;;s19;s13s18;s7s8;s14;d13;d14;s17s21;s19;s20s23;s9;s10;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s27;/rC:8.237,4.0031,0;9.1082,3.5018,0;2.6069,3.4976,0;8.2429,1.998,0;3.4722,3.9988,0;2.6025,2.4976,0;7.3731,3.4993,0;4.342,3.4949,0;7.3717,2.4993,0;3.4723,1.9937,0;4.3464,2.4898,0;9.1156,2.4967,0;.8675,.4975,0;3.4723,4.9988,0;;-.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;.8743,7.499,0;1.7403,6.9989,0;.8675,1.5027,0;5.8563,4.3721,0;2.6063,5.4989,0;1.7328,-.0038,0;4.3383,5.4988,0;0,2.0104,0;.0083,7.999,0;2.6063,6.4989,0;6.5056,1.9993,0;3.4678,.9937,0;5.2117,1.9885,0;9.9824,1.9979,0;8.2355,4.5031,0;9.5401,3.7537,0;2.1743,3.7483,0;8.2422,1.498,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.9837,1.5664,0;1.4863,2.4339,0;.6243,7.066,0;1.1244,7.932,0;1.9904,7.4319,0;1.4903,6.5659,0;5.8556,4.8721,0;2.1733,5.2489,0;-.4247,7.749,0;

Duplicates DB12933

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12933.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12933.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12933.sdf

Formula	C₂₀H₁₉F₃IN₃O₅
MW	565.29
InChIKey	FIMYFEGKMOCQKT-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.56
logP	3.5616
PSA	100.13
MR	118.803
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.81694
PM7_Total_Energy_ev	-6364.8711
PM7_Electronic_Energy_ev	-49841.95283
PM7_Dipole_Debye	3.27148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-1.246
PM7_COSMO_Area_square_ang	449.51
PM7_COSMO_Volue_cubic_ang	517.19
PM7_Electron_Affinity_ev	1.246
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	3.3137837547068316
OPENEYE_Name	3,4-difluoro-2-(2-fluoro-4-iodo-anilino)-~{N}-(2-hydroxyethoxy)-5-[(3-oxooxazinan-2-yl)methyl]benzamide
SMILES	c1cc(cc(c1Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO)F)I
Canonical_SMILES	OCCONC(=O)c1cc(CN2OCCCC2=O)c(c(c1Nc1ccc(cc1F)I)F)F
InChI	1/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)/f/h26H
InChI_3D	1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
AuxInfo	1/1/N:16,15,2,1,19,17,20,3,4,18,6,12,5,9,7,13,10,11,8,14,29,30,31,32,22,23,21,27,24,25,28,26/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFIHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s5;s4d7;d6;d8s10;s2d4;;s5;s13;s15;s16;s6;;s19;s13s18;s7s8;s14;d13;d14;s17s21;s19;s20s23;s9;s10;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s27;/rC:8.237,4.0031,0;9.1082,3.5018,0;2.6069,3.4976,0;8.2429,1.998,0;3.4722,3.9988,0;2.6025,2.4976,0;7.3731,3.4993,0;4.342,3.4949,0;7.3717,2.4993,0;3.4723,1.9937,0;4.3464,2.4898,0;9.1156,2.4967,0;.8675,.4975,0;3.4723,4.9988,0;;-.8675,.4975,0;-.8675,1.5027,0;1.735,2.0001,0;.8743,7.499,0;1.7403,6.9989,0;.8675,1.5027,0;5.8563,4.3721,0;2.6063,5.4989,0;1.7328,-.0038,0;4.3383,5.4988,0;0,2.0104,0;.0083,7.999,0;2.6063,6.4989,0;6.5056,1.9993,0;3.4678,.9937,0;5.2117,1.9885,0;9.9824,1.9979,0;8.2355,4.5031,0;9.5401,3.7537,0;2.1743,3.7483,0;8.2422,1.498,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.9837,1.5664,0;1.4863,2.4339,0;.6243,7.066,0;1.1244,7.932,0;1.9904,7.4319,0;1.4903,6.5659,0;5.8556,4.8721,0;2.1733,5.2489,0;-.4247,7.749,0;
Duplicates	DB12933
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12933.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12933.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12933.sdf