CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104435_p0 (4609)

Formula C₂₈H₂₄F₆N₂O

MW 518.51

InChIKey XTYCUJXOJHSJKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 7.16

logP 7.5406

PSA 34.03

MR 131.904

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.5807

PM7_Total_Energy_ev -7226.21829

PM7_Electronic_Energy_ev -62083.08632

PM7_Dipole_Debye 1.77757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -1.469

PM7_COSMO_Area_square_ang 451.09

PM7_COSMO_Volue_cubic_ang 596.87

PM7_Electron_Affinity_ev 1.469

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 7.05

PM7_Global_Hardness_ev 3.525

PM7_Global_Softness_ev 0.28368794326241137

PM7_Chemical_Potential_ev -4.994

PM7_Electronigativity_ev 4.994

PM7_Back_Donation_Energy_ev -0.88125

PM7_Electrophilicity_ev 3.537593758865248

OPENEYE_Name 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenyl-isoquinolin-1-one

SMILES c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2CNCc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)C)C

Canonical_SMILES Cc1cc2c(=O)n(C)c(c(c2cc1C)c1ccccc1)CNCc1cc(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

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

AuxInfo 1/0/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)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.9516,.9733,0;7.813,-.533,0;8.6867,.966,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;6.9445,-.0267,0;7.8183,1.4722,0;8.6885,-.0392,0;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;6.0757,-.5219,0;4.3437,-.5122,0;7.821,2.4722,0;9.5524,-.5428,0;3.4848,1.0014,0;5.2069,-1.017,0;2.6154,2.5125,0;8.821,2.4695,0;6.821,2.4749,0;7.8237,3.4722,0;9.0488,-1.4067,0;10.056,.3212,0;10.4163,-1.0464,0;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;6.5196,1.2251,0;7.8094,-1.033,0;9.12,1.2154,0;-.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;5.8282,-.0875,0;6.3233,-.9563,0;4.0913,-.9438,0;4.5961,-.0806,0;5.2041,-1.517,0;

Duplicates CHEMBL104435_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104435_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104435_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104435_p0.sdf

Formula	C₂₈H₂₄F₆N₂O
MW	518.51
InChIKey	XTYCUJXOJHSJKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	7.16
logP	7.5406
PSA	34.03
MR	131.904
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.5807
PM7_Total_Energy_ev	-7226.21829
PM7_Electronic_Energy_ev	-62083.08632
PM7_Dipole_Debye	1.77757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-1.469
PM7_COSMO_Area_square_ang	451.09
PM7_COSMO_Volue_cubic_ang	596.87
PM7_Electron_Affinity_ev	1.469
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	7.05
PM7_Global_Hardness_ev	3.525
PM7_Global_Softness_ev	0.28368794326241137
PM7_Chemical_Potential_ev	-4.994
PM7_Electronigativity_ev	4.994
PM7_Back_Donation_Energy_ev	-0.88125
PM7_Electrophilicity_ev	3.537593758865248
OPENEYE_Name	3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenyl-isoquinolin-1-one
SMILES	c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2CNCc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)C)C
Canonical_SMILES	Cc1cc2c(=O)n(C)c(c(c2cc1C)c1ccccc1)CNCc1cc(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
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
AuxInfo	1/0/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)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.9516,.9733,0;7.813,-.533,0;8.6867,.966,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;6.9445,-.0267,0;7.8183,1.4722,0;8.6885,-.0392,0;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;6.0757,-.5219,0;4.3437,-.5122,0;7.821,2.4722,0;9.5524,-.5428,0;3.4848,1.0014,0;5.2069,-1.017,0;2.6154,2.5125,0;8.821,2.4695,0;6.821,2.4749,0;7.8237,3.4722,0;9.0488,-1.4067,0;10.056,.3212,0;10.4163,-1.0464,0;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;6.5196,1.2251,0;7.8094,-1.033,0;9.12,1.2154,0;-.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;5.8282,-.0875,0;6.3233,-.9563,0;4.0913,-.9438,0;4.5961,-.0806,0;5.2041,-1.517,0;
Duplicates	CHEMBL104435_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104435_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104435_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104435_p0.sdf