CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188760_p0 (2530756)

Formula C₃₀H₃₃F₃N₆O₂

MW 566.63

InChIKey MNELVOQWIAZVEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 5.2655

PSA 85.17

MR 149.097

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.46238

PM7_Total_Energy_ev -7231.63457

PM7_Electronic_Energy_ev -70505.60569

PM7_Dipole_Debye 5.51301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 537.59

PM7_COSMO_Volue_cubic_ang 676.07

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 3.139692195121951

OPENEYE_Name 2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)isoindolin-1-one

SMILES c1c2c(c(cc1CNC3(CCC3)C)C(F)(F)F)CN(C2=O)c4cc(cc(n4)C5CC5)C6(COC6)Cc7nncn7C

Canonical_SMILES O=C1N(Cc2c1cc(CNC1(C)CCC1)cc2C(F)(F)F)c1nc(cc(c1)C1(COC1)Cc1nncn1C)C1CC1

InChI 1/C30H33F3N6O2/c1-28(6-3-7-28)34-13-18-8-21-22(23(9-18)30(31,32)33)14-39(27(21)40)25-11-20(10-24(36-25)19-4-5-19)29(15-41-16-29)12-26-37-35-17-38(26)2/h8-11,17,19,34H,3-7,12-16H2,1-2H3

InChI_3D 1S/C30H33F3N6O2/c1-28(6-3-7-28)34-13-18-8-21-22(23(9-18)30(31,32)33)14-39(27(21)40)25-11-20(10-24(36-25)19-4-5-19)29(15-41-16-29)12-26-37-35-17-38(26)2/h8-11,17,19,34H,3-7,12-16H2,1-2H3

AuxInfo 1/0/N:26,27,16,17,18,19,20,1,4,2,3,29,28,15,21,22,5,9,23,7,6,8,10,11,12,13,14,25,24,30,39,40,41,36,31,32,33,34,35,37,38/E:(4,5)(6,7)(15,16)(31,32,33)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s3;s6;s1d4;s4d8;s2;d3;;s6;s8;;;s17;s16;s16;;;s11s17s18;s7s21s22;s19s20;s25;;s9;s13s24;s10;d5;d11s12;d13s31;s5s13s27;s12s14s15;s25s28;d14;s21s22;s30;s30;s30;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s36;/rC:.868,-1.5037,0;6.2909,-.4945,0;4.7858,.3685,0;;3.1859,4.4547,0;1.736,-1.0071,0;5.7858,.3686,0;1.736,0,0;0,-1.0058,0;.868,.5079,0;5.791,-1.3665,0;4.2858,-.5035,0;4.2705,3.2546,0;2.6938,-1.3184,0;2.6938,.311,0;-.7268,-4.7568,0;5.5329,-2.8787,0;6.4745,-3.2154,0;-1.7268,-4.7582,0;-.7282,-3.7568,0;7.1536,2.7542,0;7.5237,1.3894,0;6.2961,-2.2295,0;6.6562,1.8868,0;-1.7282,-3.7582,0;-2.7282,-3.7596,0;4.9083,4.9191,0;-.8653,-1.507,0;5.1381,2.7572,0;.868,2.2579,0;2.6853,3.5873,0;4.7859,-1.3755,0;3.3591,2.8422,0;4.1661,4.2491,0;3.2858,-.5036,0;-1.7306,-2.0082,0;3.0028,-2.2695,0;8.021,2.2569,0;-.132,2.2579,0;1.868,2.2579,0;.868,3.2579,0;.8677,-2.0037,0;6.7909,-.4922,0;4.5351,.8011,0;-.4337,.2487,0;2.9819,4.9112,0;2.4905,.7678,0;3.1268,.561,0;-.2268,-4.7561,0;-.7261,-5.2568,0;5.2855,-3.3132,0;5.1479,-2.5597,0;6.9745,-3.213,0;6.3903,-3.7083,0;-1.7261,-5.2582,0;-2.2268,-4.7589,0;-.7289,-3.2568,0;-.2282,-3.7561,0;6.7198,3.0029,0;7.4023,3.188,0;7.9575,1.1407,0;7.275,.9557,0;6.7651,-2.0561,0;-2.7275,-4.2596,0;-2.7289,-3.2596,0;-3.2282,-3.7603,0;5.2434,4.548,0;4.5733,5.2903,0;5.2795,5.2542,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;5.3868,3.191,0;4.8894,2.3234,0;-2.164,-1.7588,0;

Duplicates CHEMBL5188760_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188760_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188760_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188760_p0.sdf

Formula	C₃₀H₃₃F₃N₆O₂
MW	566.63
InChIKey	MNELVOQWIAZVEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	5.2655
PSA	85.17
MR	149.097
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.46238
PM7_Total_Energy_ev	-7231.63457
PM7_Electronic_Energy_ev	-70505.60569
PM7_Dipole_Debye	5.51301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	537.59
PM7_COSMO_Volue_cubic_ang	676.07
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	3.139692195121951
OPENEYE_Name	2-[6-cyclopropyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)isoindolin-1-one
SMILES	c1c2c(c(cc1CNC3(CCC3)C)C(F)(F)F)CN(C2=O)c4cc(cc(n4)C5CC5)C6(COC6)Cc7nncn7C
Canonical_SMILES	O=C1N(Cc2c1cc(CNC1(C)CCC1)cc2C(F)(F)F)c1nc(cc(c1)C1(COC1)Cc1nncn1C)C1CC1
InChI	1/C30H33F3N6O2/c1-28(6-3-7-28)34-13-18-8-21-22(23(9-18)30(31,32)33)14-39(27(21)40)25-11-20(10-24(36-25)19-4-5-19)29(15-41-16-29)12-26-37-35-17-38(26)2/h8-11,17,19,34H,3-7,12-16H2,1-2H3
InChI_3D	1S/C30H33F3N6O2/c1-28(6-3-7-28)34-13-18-8-21-22(23(9-18)30(31,32)33)14-39(27(21)40)25-11-20(10-24(36-25)19-4-5-19)29(15-41-16-29)12-26-37-35-17-38(26)2/h8-11,17,19,34H,3-7,12-16H2,1-2H3
AuxInfo	1/0/N:26,27,16,17,18,19,20,1,4,2,3,29,28,15,21,22,5,9,23,7,6,8,10,11,12,13,14,25,24,30,39,40,41,36,31,32,33,34,35,37,38/E:(4,5)(6,7)(15,16)(31,32,33)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s3;s6;s1d4;s4d8;s2;d3;;s6;s8;;;s17;s16;s16;;;s11s17s18;s7s21s22;s19s20;s25;;s9;s13s24;s10;d5;d11s12;d13s31;s5s13s27;s12s14s15;s25s28;d14;s21s22;s30;s30;s30;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s36;/rC:.868,-1.5037,0;6.2909,-.4945,0;4.7858,.3685,0;;3.1859,4.4547,0;1.736,-1.0071,0;5.7858,.3686,0;1.736,0,0;0,-1.0058,0;.868,.5079,0;5.791,-1.3665,0;4.2858,-.5035,0;4.2705,3.2546,0;2.6938,-1.3184,0;2.6938,.311,0;-.7268,-4.7568,0;5.5329,-2.8787,0;6.4745,-3.2154,0;-1.7268,-4.7582,0;-.7282,-3.7568,0;7.1536,2.7542,0;7.5237,1.3894,0;6.2961,-2.2295,0;6.6562,1.8868,0;-1.7282,-3.7582,0;-2.7282,-3.7596,0;4.9083,4.9191,0;-.8653,-1.507,0;5.1381,2.7572,0;.868,2.2579,0;2.6853,3.5873,0;4.7859,-1.3755,0;3.3591,2.8422,0;4.1661,4.2491,0;3.2858,-.5036,0;-1.7306,-2.0082,0;3.0028,-2.2695,0;8.021,2.2569,0;-.132,2.2579,0;1.868,2.2579,0;.868,3.2579,0;.8677,-2.0037,0;6.7909,-.4922,0;4.5351,.8011,0;-.4337,.2487,0;2.9819,4.9112,0;2.4905,.7678,0;3.1268,.561,0;-.2268,-4.7561,0;-.7261,-5.2568,0;5.2855,-3.3132,0;5.1479,-2.5597,0;6.9745,-3.213,0;6.3903,-3.7083,0;-1.7261,-5.2582,0;-2.2268,-4.7589,0;-.7289,-3.2568,0;-.2282,-3.7561,0;6.7198,3.0029,0;7.4023,3.188,0;7.9575,1.1407,0;7.275,.9557,0;6.7651,-2.0561,0;-2.7275,-4.2596,0;-2.7289,-3.2596,0;-3.2282,-3.7603,0;5.2434,4.548,0;4.5733,5.2903,0;5.2795,5.2542,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;5.3868,3.191,0;4.8894,2.3234,0;-2.164,-1.7588,0;
Duplicates	CHEMBL5188760_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188760_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188760_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188760_p0.sdf