CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100400_t0 (422)

Formula C₂₉H₂₃F₃N₂O₁₀

MW 616.51

InChIKey WDJUGYWFDKVXOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3

logP 5.3839

PSA 151.21

MR 143.951

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.1149

PM7_Total_Energy_ev -8589.71791

PM7_Electronic_Energy_ev -79480.6046

PM7_Dipole_Debye 8.50732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.377

PM7_LUMO_Energy_ev -1.154

PM7_COSMO_Area_square_ang 523.75

PM7_COSMO_Volue_cubic_ang 646.57

PM7_Electron_Affinity_ev 1.154

PM7_Ionization_Energy_ev 9.377

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 3.3717001398516357

OPENEYE_Name [4-[(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(4-nitroanilino)-8-oxo-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxy-phenyl] 2,2,2-trifluoroacetate

SMILES c1cc(ccc1NC2c3cc4c(cc3C(C5C2COC5=O)c6cc(c(c(c6)OC)OC(=O)C(F)(F)F)OC)OCO4)[N+](=O)[O-]

Canonical_SMILES COc1cc(cc(c1OC(=O)C(F)(F)F)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)Nc1ccc(cc1)[N](=O)O

InChI 1/C29H23F3N2O10/c1-39-21-7-13(8-22(40-2)26(21)44-28(36)29(30,31)32)23-16-9-19-20(43-12-42-19)10-17(16)25(18-11-41-27(35)24(18)23)33-14-3-5-15(6-4-14)34(37)38/h3-10,18,23-25,33H,11-12H2,1-2H3

InChI_3D 1S/C29H24F3N2O10/c1-39-21-7-13(8-22(40-2)26(21)44-28(36)29(30,31)32)23-16-9-19-20(43-12-42-19)10-17(16)25(18-11-41-27(35)24(18)23)33-14-3-5-15(6-4-14)34(37)38/h3-10,18,23-25,33H,11-12H2,1-2H3,(H,37,38)/t18-,23+,24-,25+/m0/s1

AuxInfo 1/0/N:27,28,1,2,3,4,7,8,5,6,21,22,11,12,13,9,10,26,14,15,16,17,23,25,24,18,19,20,29,42,43,44,30,31,33,34,32,35,40,41,38,36,37,39/E:(1,2)(3,4)(5,6)(7,8)(21,22)(30,31,32)(37,38)(39,40)/CRV:34.5/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;d6s9;d7s8;s1d2;s3d4;s5;s6d14;s7;d8;d16s17;;;;;s9s11;s10;s19s23;s21s24s25;;;s20;s12s24;s13;s31;d19;d20;d31;s14s22;s15s22;s19s21;s18s20;s16s27;s17s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s30;/rC:-5.5861,4.0786,0;-3.9565,3.4832,0;-5.2411,5.0228,0;-3.6115,4.4274,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-6.2693,-2.1528,0;-4.9383,-3.2658,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2846,-2.3277,0;-4.942,3.3136,0;-4.2521,5.2019,0;-1.5555,-.4928,0;-1.5481,.5155,0;-6.9141,-2.9239,0;-5.5831,-4.0369,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-8.2009,-4.465,0;-5.9974,.8422,0;;-4.162,-.9852,0;-4.162,1.0324,0;-5.0327,-.4858,0;-5.0327,.5285,0;-8.2395,-1.8089,0;-5.876,-5.744,0;-8.8424,-5.2321,0;-5.2852,2.3744,0;-3.9089,6.1412,0;-4.5507,6.9081,0;-6.3065,-1.7503,0;-8.5445,-3.5259,0;-2.9239,6.3136,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-7.2158,-4.637,0;-7.8987,-2.749,0;-5.2368,-4.975,0;-9.6095,-4.5906,0;-8.0753,-5.8736,0;-9.4839,-5.9993,0;-6.0785,3.9917,0;-3.6361,3.0993,0;-5.5632,5.4053,0;-3.1187,4.5121,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-6.4404,-1.683,0;-4.4456,-3.3511,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-3.8393,1.4143,0;-4.6,-.2352,0;-5.4372,.2347,0;-7.7694,-1.6385,0;-8.4099,-1.3388,0;-8.7096,-1.9793,0;-5.4915,-6.0636,0;-6.1956,-6.1285,0;-6.2605,-5.4244,0;-5.7777,2.2882,0;

Duplicates CHEMBL100400_t0;CHEMBL100400_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100400_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100400_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100400_t0.sdf

Formula	C₂₉H₂₃F₃N₂O₁₀
MW	616.51
InChIKey	WDJUGYWFDKVXOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3
logP	5.3839
PSA	151.21
MR	143.951
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.1149
PM7_Total_Energy_ev	-8589.71791
PM7_Electronic_Energy_ev	-79480.6046
PM7_Dipole_Debye	8.50732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.377
PM7_LUMO_Energy_ev	-1.154
PM7_COSMO_Area_square_ang	523.75
PM7_COSMO_Volue_cubic_ang	646.57
PM7_Electron_Affinity_ev	1.154
PM7_Ionization_Energy_ev	9.377
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	3.3717001398516357
OPENEYE_Name	[4-[(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(4-nitroanilino)-8-oxo-5~{a},6,8~{a},9-tetrahydro-5~{H}-isobenzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxy-phenyl] 2,2,2-trifluoroacetate
SMILES	c1cc(ccc1NC2c3cc4c(cc3C(C5C2COC5=O)c6cc(c(c(c6)OC)OC(=O)C(F)(F)F)OC)OCO4)[N+](=O)[O-]
Canonical_SMILES	COc1cc(cc(c1OC(=O)C(F)(F)F)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)Nc1ccc(cc1)[N](=O)O
InChI	1/C29H23F3N2O10/c1-39-21-7-13(8-22(40-2)26(21)44-28(36)29(30,31)32)23-16-9-19-20(43-12-42-19)10-17(16)25(18-11-41-27(35)24(18)23)33-14-3-5-15(6-4-14)34(37)38/h3-10,18,23-25,33H,11-12H2,1-2H3
InChI_3D	1S/C29H24F3N2O10/c1-39-21-7-13(8-22(40-2)26(21)44-28(36)29(30,31)32)23-16-9-19-20(43-12-42-19)10-17(16)25(18-11-41-27(35)24(18)23)33-14-3-5-15(6-4-14)34(37)38/h3-10,18,23-25,33H,11-12H2,1-2H3,(H,37,38)/t18-,23+,24-,25+/m0/s1
AuxInfo	1/0/N:27,28,1,2,3,4,7,8,5,6,21,22,11,12,13,9,10,26,14,15,16,17,23,25,24,18,19,20,29,42,43,44,30,31,33,34,32,35,40,41,38,36,37,39/E:(1,2)(3,4)(5,6)(7,8)(21,22)(30,31,32)(37,38)(39,40)/CRV:34.5/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;d6s9;d7s8;s1d2;s3d4;s5;s6d14;s7;d8;d16s17;;;;;s9s11;s10;s19s23;s21s24s25;;;s20;s12s24;s13;s31;d19;d20;d31;s14s22;s15s22;s19s21;s18s20;s16s27;s17s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s30;/rC:-5.5861,4.0786,0;-3.9565,3.4832,0;-5.2411,5.0228,0;-3.6115,4.4274,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-6.2693,-2.1528,0;-4.9383,-3.2658,0;-3.2957,-.4858,0;-3.2914,.523,0;-5.2846,-2.3277,0;-4.942,3.3136,0;-4.2521,5.2019,0;-1.5555,-.4928,0;-1.5481,.5155,0;-6.9141,-2.9239,0;-5.5831,-4.0369,0;-6.5743,-3.8699,0;-5.9975,-.7992,0;-8.2009,-4.465,0;-5.9974,.8422,0;;-4.162,-.9852,0;-4.162,1.0324,0;-5.0327,-.4858,0;-5.0327,.5285,0;-8.2395,-1.8089,0;-5.876,-5.744,0;-8.8424,-5.2321,0;-5.2852,2.3744,0;-3.9089,6.1412,0;-4.5507,6.9081,0;-6.3065,-1.7503,0;-8.5445,-3.5259,0;-2.9239,6.3136,0;-.5987,-.8115,0;-.5868,.82,0;-6.5938,.0214,0;-7.2158,-4.637,0;-7.8987,-2.749,0;-5.2368,-4.975,0;-9.6095,-4.5906,0;-8.0753,-5.8736,0;-9.4839,-5.9993,0;-6.0785,3.9917,0;-3.6361,3.0993,0;-5.5632,5.4053,0;-3.1187,4.5121,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-6.4404,-1.683,0;-4.4456,-3.3511,0;-6.4304,1.0922,0;-5.794,1.2989,0;.374,.3319,0;.3691,-.3373,0;-3.8404,-1.3681,0;-3.8393,1.4143,0;-4.6,-.2352,0;-5.4372,.2347,0;-7.7694,-1.6385,0;-8.4099,-1.3388,0;-8.7096,-1.9793,0;-5.4915,-6.0636,0;-6.1956,-6.1285,0;-6.2605,-5.4244,0;-5.7777,2.2882,0;
Duplicates	CHEMBL100400_t0;CHEMBL100400_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100400_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100400_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100400_t0.sdf