CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107283_p0 (7765)

Formula C₂₇H₂₂F₆N₂O

MW 504.48

InChIKey IOACPIKKSGPKPW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

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 2

XLogP3 0

XLogP 6.95

logP 6.8751

PSA 25.24

MR 126.873

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.07661

PM7_Total_Energy_ev -7075.48709

PM7_Electronic_Energy_ev -58589.59593

PM7_Dipole_Debye 4.8084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 452.63

PM7_COSMO_Volue_cubic_ang 566.05

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 3.3589467978652436

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

SMILES c1ccc(cc1)c2c3ccccc3c(=O)n(c2CN(C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.599,.5946,0;8.4604,-.9116,0;9.3341,.5873,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;7.592,-.4054,0;8.4657,1.0935,0;9.3359,-.4178,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3535,1.4968,0;5.8487,-2.3956,0;6.7231,-.9005,0;4.9911,-.8908,0;8.4684,2.0935,0;10.1998,-.9214,0;3.4848,1.0014,0;5.8543,-1.3956,0;2.6154,2.5125,0;9.4684,2.0908,0;7.4684,2.0963,0;8.4711,3.0935,0;9.6962,-1.7854,0;10.7034,-.0575,0;11.0637,-1.425,0;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;7.167,.8464,0;8.4568,-1.4116,0;9.7674,.8368,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.3487,-2.3928,0;6.3487,-2.3984,0;5.8459,-2.8956,0;6.4756,-.4661,0;6.9707,-1.3349,0;4.7387,-1.3224,0;5.2435,-.4592,0;

Duplicates CHEMBL107283_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107283_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107283_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107283_p0.sdf

Formula	C₂₇H₂₂F₆N₂O
MW	504.48
InChIKey	IOACPIKKSGPKPW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
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	2
XLogP3	0
XLogP	6.95
logP	6.8751
PSA	25.24
MR	126.873
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.07661
PM7_Total_Energy_ev	-7075.48709
PM7_Electronic_Energy_ev	-58589.59593
PM7_Dipole_Debye	4.8084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	452.63
PM7_COSMO_Volue_cubic_ang	566.05
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	3.3589467978652436
OPENEYE_Name	3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-amino]methyl]-2-methyl-4-phenyl-isoquinolin-1-one
SMILES	c1ccc(cc1)c2c3ccccc3c(=O)n(c2CN(C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.599,.5946,0;8.4604,-.9116,0;9.3341,.5873,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;7.592,-.4054,0;8.4657,1.0935,0;9.3359,-.4178,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3535,1.4968,0;5.8487,-2.3956,0;6.7231,-.9005,0;4.9911,-.8908,0;8.4684,2.0935,0;10.1998,-.9214,0;3.4848,1.0014,0;5.8543,-1.3956,0;2.6154,2.5125,0;9.4684,2.0908,0;7.4684,2.0963,0;8.4711,3.0935,0;9.6962,-1.7854,0;10.7034,-.0575,0;11.0637,-1.425,0;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;7.167,.8464,0;8.4568,-1.4116,0;9.7674,.8368,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;5.3487,-2.3928,0;6.3487,-2.3984,0;5.8459,-2.8956,0;6.4756,-.4661,0;6.9707,-1.3349,0;4.7387,-1.3224,0;5.2435,-.4592,0;
Duplicates	CHEMBL107283_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107283_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107283_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107283_p0.sdf