CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107283_p7 (7766)

Formula C₂₇H₂₃F₆N₂O

MW 505.49

InChIKey IOACPIKKSGPKPW-CYNXCRBONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 6.95

logP 5.458

PSA 26.44

MR 128.131

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.46521

PM7_Total_Energy_ev -7082.41298

PM7_Electronic_Energy_ev -59542.17151

PM7_Dipole_Debye 10.06262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.646

PM7_LUMO_Energy_ev -4.635

PM7_COSMO_Area_square_ang 448.76

PM7_COSMO_Volue_cubic_ang 569.48

PM7_Electron_Affinity_ev 4.635

PM7_Ionization_Energy_ev 11.646

PM7_Energy_Gap_ev 7.011

PM7_Global_Hardness_ev 3.5055

PM7_Global_Softness_ev 0.2852660105548424

PM7_Chemical_Potential_ev -8.1405

PM7_Electronigativity_ev 8.1405

PM7_Back_Donation_Energy_ev -0.876375

PM7_Electrophilicity_ev 9.451966944801027

OPENEYE_Name (~{R})-[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-[(2-methyl-1-oxo-4-phenyl-3-isoquinolyl)methyl]ammonium

SMILES c1ccc(cc1)c2c3ccccc3c(=O)n(c2C[NH+](C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C

Canonical_SMILES C[N@@H+](Cc1n(C)c(=O)c2c(c1c1ccccc1)cccc2)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C27H22F6N2O/c1-34(15-17-12-19(26(28,29)30)14-20(13-17)27(31,32)33)16-23-24(18-8-4-3-5-9-18)21-10-6-7-11-22(21)25(36)35(23)2/h3-14H,15-16H2,1-2H3/p+1/fC27H23F6N2O/h34H/q+1

InChI_3D 1S/C27H22F6N2O/c1-34(15-17-12-19(26(28,29)30)14-20(13-17)27(31,32)33)16-23-24(18-8-4-3-5-9-18)21-10-6-7-11-22(21)25(36)35(23)2/h3-14H,15-16H2,1-2H3/p+1

AuxInfo 1/1/N:23,22,1,2,3,4,5,6,7,8,9,10,11,12,24,25,16,13,17,18,14,15,21,19,20,26,27,31,32,33,34,35,36,29,28,30/E:(4,5)(8,9)(12,13)(19,20)(26,27)(28,29,30,31,32,33)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;d6s7;d8;d9s14;d10s11;s10d12;d11s12;s13s14;s15;d19;;;s16;s21;s17;s18;s20s21s22;s23s24s25;d20;s26;s26;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/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;5.7118,-.1538,0;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;-.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;5.2802,.0986,0;6.1434,-.4062,0;5.9642,.2778,0;5.8177,-1.9535,0;6.3225,-1.0903,0;4.0913,-.9438,0;4.5961,-.0805,0;4.9545,-1.4486,0;

Duplicates CHEMBL107283_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107283_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107283_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107283_p7.sdf

Formula	C₂₇H₂₃F₆N₂O
MW	505.49
InChIKey	IOACPIKKSGPKPW-CYNXCRBONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	6.95
logP	5.458
PSA	26.44
MR	128.131
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.46521
PM7_Total_Energy_ev	-7082.41298
PM7_Electronic_Energy_ev	-59542.17151
PM7_Dipole_Debye	10.06262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.646
PM7_LUMO_Energy_ev	-4.635
PM7_COSMO_Area_square_ang	448.76
PM7_COSMO_Volue_cubic_ang	569.48
PM7_Electron_Affinity_ev	4.635
PM7_Ionization_Energy_ev	11.646
PM7_Energy_Gap_ev	7.011
PM7_Global_Hardness_ev	3.5055
PM7_Global_Softness_ev	0.2852660105548424
PM7_Chemical_Potential_ev	-8.1405
PM7_Electronigativity_ev	8.1405
PM7_Back_Donation_Energy_ev	-0.876375
PM7_Electrophilicity_ev	9.451966944801027
OPENEYE_Name	(~{R})-[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-[(2-methyl-1-oxo-4-phenyl-3-isoquinolyl)methyl]ammonium
SMILES	c1ccc(cc1)c2c3ccccc3c(=O)n(c2C[NH+](C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C
Canonical_SMILES	C[N@@H+](Cc1n(C)c(=O)c2c(c1c1ccccc1)cccc2)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C27H22F6N2O/c1-34(15-17-12-19(26(28,29)30)14-20(13-17)27(31,32)33)16-23-24(18-8-4-3-5-9-18)21-10-6-7-11-22(21)25(36)35(23)2/h3-14H,15-16H2,1-2H3/p+1/fC27H23F6N2O/h34H/q+1
InChI_3D	1S/C27H22F6N2O/c1-34(15-17-12-19(26(28,29)30)14-20(13-17)27(31,32)33)16-23-24(18-8-4-3-5-9-18)21-10-6-7-11-22(21)25(36)35(23)2/h3-14H,15-16H2,1-2H3/p+1
AuxInfo	1/1/N:23,22,1,2,3,4,5,6,7,8,9,10,11,12,24,25,16,13,17,18,14,15,21,19,20,26,27,31,32,33,34,35,36,29,28,30/E:(4,5)(8,9)(12,13)(19,20)(26,27)(28,29,30,31,32,33)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;d6s7;d8;d9s14;d10s11;s10d12;d11s12;s13s14;s15;d19;;;s16;s21;s17;s18;s20s21s22;s23s24s25;d20;s26;s26;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/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;5.7118,-.1538,0;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;-.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;5.2802,.0986,0;6.1434,-.4062,0;5.9642,.2778,0;5.8177,-1.9535,0;6.3225,-1.0903,0;4.0913,-.9438,0;4.5961,-.0805,0;4.9545,-1.4486,0;
Duplicates	CHEMBL107283_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107283_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107283_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107283_p7.sdf