CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197149 (2540001)

Formula C₂₉H₁₈F₆N₂O₆

MW 604.47

InChIKey OBOCUKLYOYBDTR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 67

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.06

logP 5.5129

PSA 99.88

MR 136.818

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.68866

PM7_Total_Energy_ev -8742.59619

PM7_Electronic_Energy_ev -74875.93191

PM7_Dipole_Debye 7.2427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -2.088

PM7_COSMO_Area_square_ang 510.01

PM7_COSMO_Volue_cubic_ang 608.78

PM7_Electron_Affinity_ev 2.088

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 7.226

PM7_Global_Hardness_ev 3.613

PM7_Global_Softness_ev 0.2767783005812344

PM7_Chemical_Potential_ev -5.701

PM7_Electronigativity_ev 5.701

PM7_Back_Donation_Energy_ev -0.90325

PM7_Electrophilicity_ev 4.497841267644617

OPENEYE_Name (5~{S})-14-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,21}]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

SMILES c1c2c(c3c(nc2cc4c1OCO4)-c5cc6c(c(=O)n5C3)COC(=O)C6(CC)O)c7cc(cc(c7)C(F)(F)F)C(F)(F)F

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc5OCOc5cc4c(c3Cn1c2=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C29H18F6N2O6/c1-2-27(40)18-7-20-24-16(9-37(20)25(38)17(18)10-41-26(27)39)23(15-6-21-22(43-11-42-21)8-19(15)36-24)12-3-13(28(30,31)32)5-14(4-12)29(33,34)35/h3-8,40H,2,9-11H2,1H3

InChI_3D 1S/C29H18F6N2O6/c1-2-27(40)18-7-20-24-16(9-37(20)25(38)17(18)10-41-26(27)39)23(15-6-21-22(43-11-42-21)8-19(15)36-24)12-3-13(28(30,31)32)5-14(4-12)29(33,34)35/h3-8,40H,2,9-11H2,1H3/t27-/m0/s1

AuxInfo 1/0/N:26,27,2,3,4,1,16,5,22,23,24,7,10,11,6,9,19,18,12,17,13,14,8,15,20,21,25,28,29,38,39,40,41,42,43,30,31,32,33,37,36,34,35/E:(3,4)(13,14)(28,29)(30,31,32,33,34,35)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFFFFFHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s3;s6s7;d8;s2d4;d3s4;d5s6;s1;s5d13;s9;;s15d16;s16;d18;s19;;s9;s19;;s18s21;;s25s26;s10;s11;s12d15;s17s20s22;d20;d21;s13s24;s14s24;s21s23;s25;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s16;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s37;/rC:-3.25,1.119,0;;-.8675,1.5027,0;.8675,1.5027,0;-4.9806,.1165,0;-3.2485,.119,0;-.8675,.4975,0;-2.3818,-.3797,0;-2.3803,-1.3797,0;.8675,.4975,0;0,2.0104,0;-4.1138,-.3822,0;-4.1167,1.6178,0;-4.982,1.1165,0;-3.2456,-1.881,0;-3.6229,-3.6687,0;-3.0363,-2.8588,0;-3.2148,-4.5816,0;-2.2202,-4.6847,0;-1.6335,-3.8748,0;-3.3934,-6.3044,0;-1.6362,-2.0477,0;-1.8121,-5.5977,0;-5.3207,2.6987,0;-3.8014,-5.3915,0;-6.0791,-6.9326,0;-5.2508,-6.3722,0;1.7328,-.0038,0;0,3.0104,0;-4.1124,-1.3822,0;-2.0416,-2.9619,0;-.6389,-3.9779,0;-3.98,-7.1143,0;-4.3261,2.5956,0;-5.7261,1.7846,0;-2.3987,-6.4075,0;-4.4971,-4.6732,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-2.8173,1.3697,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4132,-.1341,0;-4.1202,-3.6171,0;-1.3429,-1.6428,0;-1.2028,-2.2971,0;-1.398,-5.3175,0;-1.4642,-5.9568,0;-5.7965,2.8525,0;-5.2175,3.1879,0;-5.7989,-7.3467,0;-6.3593,-6.5185,0;-6.4932,-7.2128,0;-4.9706,-6.7863,0;-5.531,-5.9581,0;-4.9821,-4.7948,0;

Duplicates CHEMBL5197149

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197149.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197149.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197149.sdf

Formula	C₂₉H₁₈F₆N₂O₆
MW	604.47
InChIKey	OBOCUKLYOYBDTR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	67
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.06
logP	5.5129
PSA	99.88
MR	136.818
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.68866
PM7_Total_Energy_ev	-8742.59619
PM7_Electronic_Energy_ev	-74875.93191
PM7_Dipole_Debye	7.2427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-2.088
PM7_COSMO_Area_square_ang	510.01
PM7_COSMO_Volue_cubic_ang	608.78
PM7_Electron_Affinity_ev	2.088
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	7.226
PM7_Global_Hardness_ev	3.613
PM7_Global_Softness_ev	0.2767783005812344
PM7_Chemical_Potential_ev	-5.701
PM7_Electronigativity_ev	5.701
PM7_Back_Donation_Energy_ev	-0.90325
PM7_Electrophilicity_ev	4.497841267644617
OPENEYE_Name	(5~{S})-14-[3,5-bis(trifluoromethyl)phenyl]-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,21}]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
SMILES	c1c2c(c3c(nc2cc4c1OCO4)-c5cc6c(c(=O)n5C3)COC(=O)C6(CC)O)c7cc(cc(c7)C(F)(F)F)C(F)(F)F
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc5OCOc5cc4c(c3Cn1c2=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C29H18F6N2O6/c1-2-27(40)18-7-20-24-16(9-37(20)25(38)17(18)10-41-26(27)39)23(15-6-21-22(43-11-42-21)8-19(15)36-24)12-3-13(28(30,31)32)5-14(4-12)29(33,34)35/h3-8,40H,2,9-11H2,1H3
InChI_3D	1S/C29H18F6N2O6/c1-2-27(40)18-7-20-24-16(9-37(20)25(38)17(18)10-41-26(27)39)23(15-6-21-22(43-11-42-21)8-19(15)36-24)12-3-13(28(30,31)32)5-14(4-12)29(33,34)35/h3-8,40H,2,9-11H2,1H3/t27-/m0/s1
AuxInfo	1/0/N:26,27,2,3,4,1,16,5,22,23,24,7,10,11,6,9,19,18,12,17,13,14,8,15,20,21,25,28,29,38,39,40,41,42,43,30,31,32,33,37,36,34,35/E:(3,4)(13,14)(28,29)(30,31,32,33,34,35)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFFFFFHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s3;s6s7;d8;s2d4;d3s4;d5s6;s1;s5d13;s9;;s15d16;s16;d18;s19;;s9;s19;;s18s21;;s25s26;s10;s11;s12d15;s17s20s22;d20;d21;s13s24;s14s24;s21s23;s25;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s16;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s37;/rC:-3.25,1.119,0;;-.8675,1.5027,0;.8675,1.5027,0;-4.9806,.1165,0;-3.2485,.119,0;-.8675,.4975,0;-2.3818,-.3797,0;-2.3803,-1.3797,0;.8675,.4975,0;0,2.0104,0;-4.1138,-.3822,0;-4.1167,1.6178,0;-4.982,1.1165,0;-3.2456,-1.881,0;-3.6229,-3.6687,0;-3.0363,-2.8588,0;-3.2148,-4.5816,0;-2.2202,-4.6847,0;-1.6335,-3.8748,0;-3.3934,-6.3044,0;-1.6362,-2.0477,0;-1.8121,-5.5977,0;-5.3207,2.6987,0;-3.8014,-5.3915,0;-6.0791,-6.9326,0;-5.2508,-6.3722,0;1.7328,-.0038,0;0,3.0104,0;-4.1124,-1.3822,0;-2.0416,-2.9619,0;-.6389,-3.9779,0;-3.98,-7.1143,0;-4.3261,2.5956,0;-5.7261,1.7846,0;-2.3987,-6.4075,0;-4.4971,-4.6732,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-2.8173,1.3697,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4132,-.1341,0;-4.1202,-3.6171,0;-1.3429,-1.6428,0;-1.2028,-2.2971,0;-1.398,-5.3175,0;-1.4642,-5.9568,0;-5.7965,2.8525,0;-5.2175,3.1879,0;-5.7989,-7.3467,0;-6.3593,-6.5185,0;-6.4932,-7.2128,0;-4.9706,-6.7863,0;-5.531,-5.9581,0;-4.9821,-4.7948,0;
Duplicates	CHEMBL5197149
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197149.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197149.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197149.sdf