CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104435_p7 (4610)

Formula C₂₈H₂₅F₆N₂O

MW 519.52

InChIKey XTYCUJXOJHSJKH-OHNLPTMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 7.16

logP 6.1235

PSA 38.61

MR 133.161

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.71583

PM7_Total_Energy_ev -7232.87516

PM7_Electronic_Energy_ev -62404.8565

PM7_Dipole_Debye 7.22773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.424

PM7_LUMO_Energy_ev -4.686

PM7_COSMO_Area_square_ang 453.5

PM7_COSMO_Volue_cubic_ang 597.69

PM7_Electron_Affinity_ev 4.686

PM7_Ionization_Energy_ev 11.424

PM7_Energy_Gap_ev 6.738

PM7_Global_Hardness_ev 3.369

PM7_Global_Softness_ev 0.2968239833778569

PM7_Chemical_Potential_ev -8.055

PM7_Electronigativity_ev 8.055

PM7_Back_Donation_Energy_ev -0.84225

PM7_Electrophilicity_ev 9.629418967052537

OPENEYE_Name [3,5-bis(trifluoromethyl)phenyl]methyl-[(2,6,7-trimethyl-1-oxo-4-phenyl-3-isoquinolyl)methyl]ammonium

SMILES c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2C[NH2+]Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)C)C

Canonical_SMILES Cc1cc2c(=O)n(C)c(c(c2cc1C)c1ccccc1)C[NH2+]Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C28H24F6N2O/c1-16-9-22-23(10-17(16)2)26(37)36(3)24(25(22)19-7-5-4-6-8-19)15-35-14-18-11-20(27(29,30)31)13-21(12-18)28(32,33)34/h4-13,35H,14-15H2,1-3H3/p+1/fC28H25F6N2O/h35H/q+1

InChI_3D 1S/C28H24F6N2O/c1-16-9-22-23(10-17(16)2)26(37)36(3)24(25(22)19-7-5-4-6-8-19)15-35-14-18-11-20(27(29,30)31)13-21(12-18)28(32,33)34/h4-13,35H,14-15H2,1-3H3/p+1

AuxInfo 1/1/N:22,23,24,1,2,3,4,5,6,7,8,9,10,25,26,14,15,16,11,17,18,12,13,21,19,20,27,28,32,33,34,35,36,37,30,29,31/E:(5,6)(7,8)(11,12)(20,21)(27,28)(29,30,31,32,33,34)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d4s5;d6;d7s12;s6;s7d14;d8s9;s8d10;d9s10;s11s12;s13;d19;s14;s15;;s16;s21;s17;s18;s20s21s24;s25s26;d20;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s30;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;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;;0,1.0089,0;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;-.8653,-.5013,0;-.8675,1.5063,0;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;5.2069,-1.017,0;2.6154,2.5125,0;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;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;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;5.8177,-1.9535,0;6.3225,-1.0903,0;4.5961,-.0806,0;4.0913,-.9438,0;4.9545,-1.4486,0;5.4593,-.5854,0;

Duplicates CHEMBL104435_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104435_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104435_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104435_p7.sdf

Formula	C₂₈H₂₅F₆N₂O
MW	519.52
InChIKey	XTYCUJXOJHSJKH-OHNLPTMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	7.16
logP	6.1235
PSA	38.61
MR	133.161
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.71583
PM7_Total_Energy_ev	-7232.87516
PM7_Electronic_Energy_ev	-62404.8565
PM7_Dipole_Debye	7.22773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.424
PM7_LUMO_Energy_ev	-4.686
PM7_COSMO_Area_square_ang	453.5
PM7_COSMO_Volue_cubic_ang	597.69
PM7_Electron_Affinity_ev	4.686
PM7_Ionization_Energy_ev	11.424
PM7_Energy_Gap_ev	6.738
PM7_Global_Hardness_ev	3.369
PM7_Global_Softness_ev	0.2968239833778569
PM7_Chemical_Potential_ev	-8.055
PM7_Electronigativity_ev	8.055
PM7_Back_Donation_Energy_ev	-0.84225
PM7_Electrophilicity_ev	9.629418967052537
OPENEYE_Name	[3,5-bis(trifluoromethyl)phenyl]methyl-[(2,6,7-trimethyl-1-oxo-4-phenyl-3-isoquinolyl)methyl]ammonium
SMILES	c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2C[NH2+]Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)C)C
Canonical_SMILES	Cc1cc2c(=O)n(C)c(c(c2cc1C)c1ccccc1)C[NH2+]Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C28H24F6N2O/c1-16-9-22-23(10-17(16)2)26(37)36(3)24(25(22)19-7-5-4-6-8-19)15-35-14-18-11-20(27(29,30)31)13-21(12-18)28(32,33)34/h4-13,35H,14-15H2,1-3H3/p+1/fC28H25F6N2O/h35H/q+1
InChI_3D	1S/C28H24F6N2O/c1-16-9-22-23(10-17(16)2)26(37)36(3)24(25(22)19-7-5-4-6-8-19)15-35-14-18-11-20(27(29,30)31)13-21(12-18)28(32,33)34/h4-13,35H,14-15H2,1-3H3/p+1
AuxInfo	1/1/N:22,23,24,1,2,3,4,5,6,7,8,9,10,25,26,14,15,16,11,17,18,12,13,21,19,20,27,28,32,33,34,35,36,37,30,29,31/E:(5,6)(7,8)(11,12)(20,21)(27,28)(29,30,31,32,33,34)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d4s5;d6;d7s12;s6;s7d14;d8s9;s8d10;d9s10;s11s12;s13;d19;s14;s15;;s16;s21;s17;s18;s20s21s24;s25s26;d20;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s30;/rC:2.5829,-4.2656,0;1.7182,-3.7633,0;3.4532,-3.773,0;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;;0,1.0089,0;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;-.8653,-.5013,0;-.8675,1.5063,0;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;5.2069,-1.017,0;2.6154,2.5125,0;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;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;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.7551,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;5.8177,-1.9535,0;6.3225,-1.0903,0;4.5961,-.0806,0;4.0913,-.9438,0;4.9545,-1.4486,0;5.4593,-.5854,0;
Duplicates	CHEMBL104435_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104435_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104435_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104435_p7.sdf