CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107959 (8516)

Formula C₂₆H₁₉F₆NO₂

MW 491.44

InChIKey VUMATGNDCCCSSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.7

logP 6.9599

PSA 31.23

MR 120.255

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.87884

PM7_Total_Energy_ev -7021.2916

PM7_Electronic_Energy_ev -57152.19165

PM7_Dipole_Debye 3.46968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -1.397

PM7_COSMO_Area_square_ang 415.66

PM7_COSMO_Volue_cubic_ang 545.88

PM7_Electron_Affinity_ev 1.397

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -5.053

PM7_Electronigativity_ev 5.053

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 3.491904950765864

OPENEYE_Name 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenyl-isoquinolin-1-one

SMILES c1ccc(cc1)c2c3ccccc3c(=O)n(c2COCc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C

Canonical_SMILES O=c1n(C)c(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(c2c1cccc2)c1ccccc1

InChI 1/C26H19F6NO2/c1-33-22(15-35-14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32)23(17-7-3-2-4-8-17)20-9-5-6-10-21(20)24(33)34/h2-13H,14-15H2,1H3

InChI_3D 1S/C26H19F6NO2/c1-33-22(15-35-14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32)23(17-7-3-2-4-8-17)20-9-5-6-10-21(20)24(33)34/h2-13H,14-15H2,1H3

AuxInfo 1/0/N:22,1,2,3,4,5,6,7,8,9,10,11,12,23,24,16,13,17,18,14,15,21,19,20,25,26,30,31,32,33,34,35,27,28,29/E:(3,4)(7,8)(11,12)(18,19)(25,26)(27,28,29,30,31,32)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;d6s7;d8;d9s14;d10s11;s10d12;d11s12;s13s14;s15;d19;;s16;s21;s17;s18;s20s21s22;d20;s23s24;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;;0,1.0089,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;.8707,1.5185,0;6.9292,-3.0267,0;7.8074,-1.5303,0;8.6642,-3.0389,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;6.9333,-2.0267,0;7.7902,-3.5354,0;8.6773,-2.0339,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3535,1.4968,0;6.0701,-1.5219,0;4.3437,-.5122,0;7.7817,-4.5353,0;9.5468,-1.54,0;3.4848,1.0014,0;2.6154,2.5125,0;5.2069,-1.017,0;8.7816,-4.5438,0;6.7817,-4.5268,0;7.7732,-5.5353,0;9.0529,-.6705,0;10.0407,-2.4095,0;10.4163,-1.0461,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;-.4326,-.2506,0;-.4338,1.2576,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;.8707,2.0185,0;6.4944,-3.2737,0;7.8094,-1.0303,0;9.0947,-3.2932,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.8177,-1.9535,0;6.3225,-1.0903,0;4.5961,-.0805,0;4.0913,-.9438,0;

Duplicates CHEMBL107959

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107959.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107959.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107959.sdf

Formula	C₂₆H₁₉F₆NO₂
MW	491.44
InChIKey	VUMATGNDCCCSSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.7
logP	6.9599
PSA	31.23
MR	120.255
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.87884
PM7_Total_Energy_ev	-7021.2916
PM7_Electronic_Energy_ev	-57152.19165
PM7_Dipole_Debye	3.46968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-1.397
PM7_COSMO_Area_square_ang	415.66
PM7_COSMO_Volue_cubic_ang	545.88
PM7_Electron_Affinity_ev	1.397
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-5.053
PM7_Electronigativity_ev	5.053
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	3.491904950765864
OPENEYE_Name	3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenyl-isoquinolin-1-one
SMILES	c1ccc(cc1)c2c3ccccc3c(=O)n(c2COCc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C
Canonical_SMILES	O=c1n(C)c(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(c2c1cccc2)c1ccccc1
InChI	1/C26H19F6NO2/c1-33-22(15-35-14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32)23(17-7-3-2-4-8-17)20-9-5-6-10-21(20)24(33)34/h2-13H,14-15H2,1H3
InChI_3D	1S/C26H19F6NO2/c1-33-22(15-35-14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32)23(17-7-3-2-4-8-17)20-9-5-6-10-21(20)24(33)34/h2-13H,14-15H2,1H3
AuxInfo	1/0/N:22,1,2,3,4,5,6,7,8,9,10,11,12,23,24,16,13,17,18,14,15,21,19,20,25,26,30,31,32,33,34,35,27,28,29/E:(3,4)(7,8)(11,12)(18,19)(25,26)(27,28,29,30,31,32)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;d6s7;d8;d9s14;d10s11;s10d12;d11s12;s13s14;s15;d19;;s16;s21;s17;s18;s20s21s22;d20;s23s24;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;;0,1.0089,0;1.7238,-2.7581,0;3.4588,-2.7678,0;.8707,-.4993,0;.8707,1.5185,0;6.9292,-3.0267,0;7.8074,-1.5303,0;8.6642,-3.0389,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;6.9333,-2.0267,0;7.7902,-3.5354,0;8.6773,-2.0339,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3535,1.4968,0;6.0701,-1.5219,0;4.3437,-.5122,0;7.7817,-4.5353,0;9.5468,-1.54,0;3.4848,1.0014,0;2.6154,2.5125,0;5.2069,-1.017,0;8.7816,-4.5438,0;6.7817,-4.5268,0;7.7732,-5.5353,0;9.0529,-.6705,0;10.0407,-2.4095,0;10.4163,-1.0461,0;2.5801,-4.7656,0;1.2842,-4.0115,0;3.8844,-4.026,0;-.4326,-.2506,0;-.4338,1.2576,0;1.2915,-2.507,0;3.8939,-2.5215,0;.8712,-.9993,0;.8707,2.0185,0;6.4944,-3.2737,0;7.8094,-1.0303,0;9.0947,-3.2932,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.8177,-1.9535,0;6.3225,-1.0903,0;4.5961,-.0805,0;4.0913,-.9438,0;
Duplicates	CHEMBL107959
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107959.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107959.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107959.sdf