CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108164 (8731)

Formula C₂₉H₂₅F₆N₃O₂

MW 561.53

InChIKey IYFACCQJUYZHHO-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.11

logP 7.5968

PSA 54.34

MR 141.734

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.9247

PM7_Total_Energy_ev -7844.1853

PM7_Electronic_Energy_ev -69227.57856

PM7_Dipole_Debye 5.33603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.4

PM7_LUMO_Energy_ev -1.435

PM7_COSMO_Area_square_ang 495.95

PM7_COSMO_Volue_cubic_ang 630.77

PM7_Electron_Affinity_ev 1.435

PM7_Ionization_Energy_ev 8.4

PM7_Energy_Gap_ev 6.965

PM7_Global_Hardness_ev 3.4825

PM7_Global_Softness_ev 0.2871500358937545

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -0.870625

PM7_Electrophilicity_ev 3.4719032663316582

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

SMILES c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2NC(=O)N(C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)C)C

Canonical_SMILES O=C(N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Nc1c(c2ccccc2)c2cc(C)c(cc2c(=O)n1C)C

InChI 1/C29H25F6N3O2/c1-16-10-22-23(11-17(16)2)26(39)38(4)25(24(22)19-8-6-5-7-9-19)36-27(40)37(3)15-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h5-14H,15H2,1-4H3,(H,36,40)/f/h36H

InChI_3D 1S/C29H25F6N3O2/c1-16-10-22-23(11-17(16)2)26(39)38(4)25(24(22)19-8-6-5-7-9-19)36-27(40)37(3)15-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h5-14H,15H2,1-4H3,(H,36,40)

AuxInfo 1/1/N:23,24,26,25,1,2,3,4,5,6,7,8,9,10,27,14,15,16,11,17,18,12,13,19,21,20,22,28,29,35,36,37,38,39,40,31,32,30,33,34/E:(6,7)(8,9)(12,13)(20,21)(28,29)(30,31,32,33,34,35)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d4s5;d6;d7s12;s6;s7d14;d8s9;s8d10;d9s10;s11s12;s13;d19;;s14;s15;;;s16;s17;s18;s20s21s25;s21s22;s22s26s27;d20;d22;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;/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;8.4678,1.0897,0;9.3292,-.4165,0;10.2029,1.0825,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;8.4608,.0897,0;9.3345,1.5887,0;10.2047,.0773,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8599,-.3957,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3535,1.4968,0;6.7175,-1.9005,0;7.592,-.4054,0;9.3372,2.5887,0;11.0686,-.4263,0;3.4848,1.0014,0;4.9911,-.8908,0;6.7231,-.9005,0;2.6154,2.5125,0;5.8655,.6043,0;10.3372,2.586,0;8.3372,2.5914,0;9.3399,3.5887,0;10.565,-1.2902,0;11.5722,.4376,0;11.9326,-.9299,0;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;8.0359,1.3416,0;9.3256,-.9165,0;10.6363,1.3319,0;-.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;6.2175,-1.8977,0;7.2175,-1.9033,0;6.7147,-2.4005,0;7.3444,.029,0;7.8395,-.8398,0;4.9883,-1.3908,0;

Duplicates CHEMBL108164

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108164.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108164.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108164.sdf

Formula	C₂₉H₂₅F₆N₃O₂
MW	561.53
InChIKey	IYFACCQJUYZHHO-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.11
logP	7.5968
PSA	54.34
MR	141.734
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.9247
PM7_Total_Energy_ev	-7844.1853
PM7_Electronic_Energy_ev	-69227.57856
PM7_Dipole_Debye	5.33603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.4
PM7_LUMO_Energy_ev	-1.435
PM7_COSMO_Area_square_ang	495.95
PM7_COSMO_Volue_cubic_ang	630.77
PM7_Electron_Affinity_ev	1.435
PM7_Ionization_Energy_ev	8.4
PM7_Energy_Gap_ev	6.965
PM7_Global_Hardness_ev	3.4825
PM7_Global_Softness_ev	0.2871500358937545
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-0.870625
PM7_Electrophilicity_ev	3.4719032663316582
OPENEYE_Name	1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-3-isoquinolyl)urea
SMILES	c1ccc(cc1)c2c3cc(c(cc3c(=O)n(c2NC(=O)N(C)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)C)C
Canonical_SMILES	O=C(N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)Nc1c(c2ccccc2)c2cc(C)c(cc2c(=O)n1C)C
InChI	1/C29H25F6N3O2/c1-16-10-22-23(11-17(16)2)26(39)38(4)25(24(22)19-8-6-5-7-9-19)36-27(40)37(3)15-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h5-14H,15H2,1-4H3,(H,36,40)/f/h36H
InChI_3D	1S/C29H25F6N3O2/c1-16-10-22-23(11-17(16)2)26(39)38(4)25(24(22)19-8-6-5-7-9-19)36-27(40)37(3)15-18-12-20(28(30,31)32)14-21(13-18)29(33,34)35/h5-14H,15H2,1-4H3,(H,36,40)
AuxInfo	1/1/N:23,24,26,25,1,2,3,4,5,6,7,8,9,10,27,14,15,16,11,17,18,12,13,19,21,20,22,28,29,35,36,37,38,39,40,31,32,30,33,34/E:(6,7)(8,9)(12,13)(20,21)(28,29)(30,31,32,33,34,35)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d4s5;d6;d7s12;s6;s7d14;d8s9;s8d10;d9s10;s11s12;s13;d19;;s14;s15;;;s16;s17;s18;s20s21s25;s21s22;s22s26s27;d20;d22;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;/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;8.4678,1.0897,0;9.3292,-.4165,0;10.2029,1.0825,0;2.5941,-2.2553,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;8.4608,.0897,0;9.3345,1.5887,0;10.2047,.0773,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.8599,-.3957,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3535,1.4968,0;6.7175,-1.9005,0;7.592,-.4054,0;9.3372,2.5887,0;11.0686,-.4263,0;3.4848,1.0014,0;4.9911,-.8908,0;6.7231,-.9005,0;2.6154,2.5125,0;5.8655,.6043,0;10.3372,2.586,0;8.3372,2.5914,0;9.3399,3.5887,0;10.565,-1.2902,0;11.5722,.4376,0;11.9326,-.9299,0;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;8.0359,1.3416,0;9.3256,-.9165,0;10.6363,1.3319,0;-.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;6.2175,-1.8977,0;7.2175,-1.9033,0;6.7147,-2.4005,0;7.3444,.029,0;7.8395,-.8398,0;4.9883,-1.3908,0;
Duplicates	CHEMBL108164
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108164.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108164.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108164.sdf