CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15085 (12226)

Formula C₂₃H₁₆F₃N₃O₆

MW 487.4

InChIKey JDARDSVOVYVQST-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 2.6967

PSA 116.44

MR 116.962

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.76588

PM7_Total_Energy_ev -6768.71548

PM7_Electronic_Energy_ev -53699.15562

PM7_Dipole_Debye 6.52971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev -1.49

PM7_COSMO_Area_square_ang 426.36

PM7_COSMO_Volue_cubic_ang 501.43

PM7_Electron_Affinity_ev 1.49

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -5.4465

PM7_Electronigativity_ev 5.4465

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 3.7488136294704915

OPENEYE_Name 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1~{R})-4-(trifluoromethyl)indan-1-yl]pyrimidine-5-carboxylic acid

SMILES c1cc2c(c(c1)C(F)(F)F)CCC2n3c(=O)c(cn(c3=O)c4ccc5c(c4)oc(=O)n5C)C(=O)O

Canonical_SMILES OC(=O)c1cn(c2ccc3c(c2)oc(=O)n3C)c(=O)n(c1=O)[C@@H]1CCc2c1cccc2C(F)(F)F

InChI 1/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m1/s1

AuxInfo 1/1/N:22,1,2,3,4,19,5,20,6,13,10,8,7,14,9,21,11,12,15,18,16,17,23,33,34,35,25,24,26,27,30,32,28,29,31/E:(24,25,26)(31,32)/F:22,1,2,3,4,19,5,20,6,13,10,8,7,14,9,21,11,12,15,18,16,17,23,33,34,35,25,24,26,27,32,30,28,29,31/E:(24,25,26)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d7;d3s8;s4d6;s5;s6d11;;d13;s14;;;s14;s8;s19;s7s20;;s9;s10s13s16;s11s17s22;s15s16s21;d15;d16;d17;d18;s12s17;s18;s23;s23;s23;s1;s2;s3;s4;s5;s6;s13;s19;s19;s20;s20;s21;s22;s22;s22;s32;/rC:-6.8186,.3106,0;-5.9514,.8199,0;-6.8171,-.6952,0;;.868,-.4978,0;.868,1.5138,0;-5.0826,.3133,0;-5.0811,-.6938,0;-5.9483,-1.1917,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;-.8763,2.5082,0;-1.7482,3.0081,0;-2.6113,2.5032,0;-1.7392,1.0032,0;3.2858,.5023,0;-1.7525,4.0081,0;-4.1228,-1.0036,0;-3.5321,-.1879,0;-4.1253,.6258,0;3.0028,-1.2636,0;-5.9466,-2.9417,0;-.8675,1.5032,0;2.6938,-.3125,0;-2.6112,1.5032,0;-3.4788,3.0006,0;-1.7392,.0032,0;4.2858,.5024,0;-.8887,4.5119,0;2.6938,1.3169,0;-2.6207,4.5044,0;-4.9466,-2.9407,0;-6.9466,-2.9427,0;-5.9456,-3.9417,0;-7.2528,.5587,0;-5.9522,1.3199,0;-7.2493,-.9464,0;-.4327,-.2506,0;.8677,-.9978,0;.868,2.0138,0;-.4447,2.7607,0;-3.6894,-1.2529,0;-4.3255,-1.4607,0;-3.161,.1473,0;-3.16,-.5218,0;-4.3294,1.0823,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-2.6229,5.0044,0;

Duplicates DB15085

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15085.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15085.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15085.sdf

Formula	C₂₃H₁₆F₃N₃O₆
MW	487.4
InChIKey	JDARDSVOVYVQST-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	2.6967
PSA	116.44
MR	116.962
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.76588
PM7_Total_Energy_ev	-6768.71548
PM7_Electronic_Energy_ev	-53699.15562
PM7_Dipole_Debye	6.52971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	-1.49
PM7_COSMO_Area_square_ang	426.36
PM7_COSMO_Volue_cubic_ang	501.43
PM7_Electron_Affinity_ev	1.49
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-5.4465
PM7_Electronigativity_ev	5.4465
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	3.7488136294704915
OPENEYE_Name	1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1~{R})-4-(trifluoromethyl)indan-1-yl]pyrimidine-5-carboxylic acid
SMILES	c1cc2c(c(c1)C(F)(F)F)CCC2n3c(=O)c(cn(c3=O)c4ccc5c(c4)oc(=O)n5C)C(=O)O
Canonical_SMILES	OC(=O)c1cn(c2ccc3c(c2)oc(=O)n3C)c(=O)n(c1=O)[C@@H]1CCc2c1cccc2C(F)(F)F
InChI	1/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m1/s1
AuxInfo	1/1/N:22,1,2,3,4,19,5,20,6,13,10,8,7,14,9,21,11,12,15,18,16,17,23,33,34,35,25,24,26,27,30,32,28,29,31/E:(24,25,26)(31,32)/F:22,1,2,3,4,19,5,20,6,13,10,8,7,14,9,21,11,12,15,18,16,17,23,33,34,35,25,24,26,27,32,30,28,29,31/E:(24,25,26)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d7;d3s8;s4d6;s5;s6d11;;d13;s14;;;s14;s8;s19;s7s20;;s9;s10s13s16;s11s17s22;s15s16s21;d15;d16;d17;d18;s12s17;s18;s23;s23;s23;s1;s2;s3;s4;s5;s6;s13;s19;s19;s20;s20;s21;s22;s22;s22;s32;/rC:-6.8186,.3106,0;-5.9514,.8199,0;-6.8171,-.6952,0;;.868,-.4978,0;.868,1.5138,0;-5.0826,.3133,0;-5.0811,-.6938,0;-5.9483,-1.1917,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;-.8763,2.5082,0;-1.7482,3.0081,0;-2.6113,2.5032,0;-1.7392,1.0032,0;3.2858,.5023,0;-1.7525,4.0081,0;-4.1228,-1.0036,0;-3.5321,-.1879,0;-4.1253,.6258,0;3.0028,-1.2636,0;-5.9466,-2.9417,0;-.8675,1.5032,0;2.6938,-.3125,0;-2.6112,1.5032,0;-3.4788,3.0006,0;-1.7392,.0032,0;4.2858,.5024,0;-.8887,4.5119,0;2.6938,1.3169,0;-2.6207,4.5044,0;-4.9466,-2.9407,0;-6.9466,-2.9427,0;-5.9456,-3.9417,0;-7.2528,.5587,0;-5.9522,1.3199,0;-7.2493,-.9464,0;-.4327,-.2506,0;.8677,-.9978,0;.868,2.0138,0;-.4447,2.7607,0;-3.6894,-1.2529,0;-4.3255,-1.4607,0;-3.161,.1473,0;-3.16,-.5218,0;-4.3294,1.0823,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-2.6229,5.0044,0;
Duplicates	DB15085
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15085.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15085.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15085.sdf