CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190291_t1 (2532488)

Formula C₂₆H₂₉F₄N₉O₂S

MW 607.63

InChIKey RONUOMGBOIHWKV-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.23

logP 3.6944

PSA 136.54

MR 158.258

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.70102

PM7_Total_Energy_ev -7888.34562

PM7_Electronic_Energy_ev -72406.65973

PM7_Dipole_Debye 7.7413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.407

PM7_LUMO_Energy_ev -1.813

PM7_COSMO_Area_square_ang 554.9

PM7_COSMO_Volue_cubic_ang 663.33

PM7_Electron_Affinity_ev 1.813

PM7_Ionization_Energy_ev 8.407

PM7_Energy_Gap_ev 6.594

PM7_Global_Hardness_ev 3.297

PM7_Global_Softness_ev 0.3033060357901122

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -0.82425

PM7_Electrophilicity_ev 3.9599787685774945

OPENEYE_Name 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-4-[4-(4-fluoro-6-morpholino-1~{H}-benzimidazol-2-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]ethanone

SMILES c1c2c(c(cc1N3CCOCC3)F)nc([nH]2)c4c(sc(n4)C(F)(F)F)N5CCN(C(C5)C)C(=O)Cn6c(nc(n6)C)C

Canonical_SMILES C[C@@H]1CN(CCN1C(=O)Cn1nc(nc1C)C)c1sc(nc1c1nc2c([nH]1)cc(cc2F)N1CCOCC1)C(F)(F)F

InChI 1/C26H29F4N9O2S/c1-14-12-37(4-5-38(14)20(40)13-39-16(3)31-15(2)35-39)24-22(34-25(42-24)26(28,29)30)23-32-19-11-17(10-18(27)21(19)33-23)36-6-8-41-9-7-36/h10-11,14H,4-9,12-13H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C26H29F4N9O2S/c1-14-12-37(4-5-38(14)20(40)13-39-16(3)31-15(2)35-39)24-22(34-25(42-24)26(28,29)30)23-32-19-11-17(10-18(27)21(19)33-23)36-6-8-41-9-7-36/h10-11,14H,4-9,12-13H2,1-3H3,(H,32,33)/t14-/m1/s1

AuxInfo 1/1/N:24,22,23,14,15,16,17,19,20,2,1,18,25,21,10,11,5,6,3,13,4,7,9,8,12,26,38,39,40,41,29,27,31,28,30,33,34,35,32,36,37,42/E:(6,7)(8,9)(28,29,30)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;d7;s7;;;;;;s14;;;;s16;s17;s18;s10;s11;s21;s13;s12;s3s9;s7d12;s10d11;d10;s4d9;s11s25s30;s5s16s17;s8s14s18;s13s15s21;d13;s19s20;s6;s26;s26;s26;s8s12;s1;s2;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;/rC:.868,1.5137,0;;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;.868,-.4979,0;5.0358,.5023,0;5.6246,1.3106,0;3.2858,.5022,0;.5757,6.0781,0;1.7783,7.16,0;6.5784,.0016,0;4.1456,5.8352,0;4.3349,2.4646,0;4.0226,3.4199,0;-1.7306,.9982,0;-.8675,2.5033,0;5.9838,3.0036,0;-2.6026,1.4983,0;-1.7395,3.0034,0;5.6715,3.9589,0;-.3383,5.6723,0;2.2778,8.0263,0;5.7362,5.7077,0;3.1671,6.0414,0;7.3875,-.5861,0;2.6938,1.3168,0;5.6255,-.307,0;.7836,7.0578,0;1.4419,5.5755,0;2.6938,-.3126,0;2.1886,6.2476,0;-.8675,1.5033,0;5.3139,2.2611,0;4.6894,4.1718,0;4.8134,6.5795,0;-2.6115,2.5034,0;.8674,-1.4979,0;7.9752,.2229,0;6.7997,-1.3952,0;8.1965,-1.1738,0;6.5774,1.0061,0;.868,2.0137,0;-.4327,-.2506,0;4.3192,1.9648,0;3.8399,2.3937,0;3.582,3.1836,0;3.7125,3.8122,0;-1.4074,.6168,0;-2.0505,.614,0;-.6974,2.9735,0;-.375,2.417,0;6.4251,3.2387,0;6.2916,2.6095,0;-2.7713,1.0276,0;-3.0956,1.5818,0;-2.0605,3.3867,0;-1.4184,3.3867,0;6.1667,4.0284,0;-.1354,5.2153,0;-.5412,6.1293,0;-.7953,5.4694,0;1.8446,8.276,0;2.711,7.7766,0;2.5275,8.4595,0;5.2366,5.7262,0;6.2359,5.6892,0;5.7547,6.2074,0;3.064,5.5521,0;3.2702,6.5306,0;2.8483,1.7923,0;

Duplicates CHEMBL5190291_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190291_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190291_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190291_t1.sdf

Formula	C₂₆H₂₉F₄N₉O₂S
MW	607.63
InChIKey	RONUOMGBOIHWKV-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.23
logP	3.6944
PSA	136.54
MR	158.258
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.70102
PM7_Total_Energy_ev	-7888.34562
PM7_Electronic_Energy_ev	-72406.65973
PM7_Dipole_Debye	7.7413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.407
PM7_LUMO_Energy_ev	-1.813
PM7_COSMO_Area_square_ang	554.9
PM7_COSMO_Volue_cubic_ang	663.33
PM7_Electron_Affinity_ev	1.813
PM7_Ionization_Energy_ev	8.407
PM7_Energy_Gap_ev	6.594
PM7_Global_Hardness_ev	3.297
PM7_Global_Softness_ev	0.3033060357901122
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-0.82425
PM7_Electrophilicity_ev	3.9599787685774945
OPENEYE_Name	2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-4-[4-(4-fluoro-6-morpholino-1~{H}-benzimidazol-2-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]ethanone
SMILES	c1c2c(c(cc1N3CCOCC3)F)nc([nH]2)c4c(sc(n4)C(F)(F)F)N5CCN(C(C5)C)C(=O)Cn6c(nc(n6)C)C
Canonical_SMILES	C[C@@H]1CN(CCN1C(=O)Cn1nc(nc1C)C)c1sc(nc1c1nc2c([nH]1)cc(cc2F)N1CCOCC1)C(F)(F)F
InChI	1/C26H29F4N9O2S/c1-14-12-37(4-5-38(14)20(40)13-39-16(3)31-15(2)35-39)24-22(34-25(42-24)26(28,29)30)23-32-19-11-17(10-18(27)21(19)33-23)36-6-8-41-9-7-36/h10-11,14H,4-9,12-13H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C26H29F4N9O2S/c1-14-12-37(4-5-38(14)20(40)13-39-16(3)31-15(2)35-39)24-22(34-25(42-24)26(28,29)30)23-32-19-11-17(10-18(27)21(19)33-23)36-6-8-41-9-7-36/h10-11,14H,4-9,12-13H2,1-3H3,(H,32,33)/t14-/m1/s1
AuxInfo	1/1/N:24,22,23,14,15,16,17,19,20,2,1,18,25,21,10,11,5,6,3,13,4,7,9,8,12,26,38,39,40,41,29,27,31,28,30,33,34,35,32,36,37,42/E:(6,7)(8,9)(28,29,30)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;d7;s7;;;;;;s14;;;;s16;s17;s18;s10;s11;s21;s13;s12;s3s9;s7d12;s10d11;d10;s4d9;s11s25s30;s5s16s17;s8s14s18;s13s15s21;d13;s19s20;s6;s26;s26;s26;s8s12;s1;s2;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;/rC:.868,1.5137,0;;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;.868,-.4979,0;5.0358,.5023,0;5.6246,1.3106,0;3.2858,.5022,0;.5757,6.0781,0;1.7783,7.16,0;6.5784,.0016,0;4.1456,5.8352,0;4.3349,2.4646,0;4.0226,3.4199,0;-1.7306,.9982,0;-.8675,2.5033,0;5.9838,3.0036,0;-2.6026,1.4983,0;-1.7395,3.0034,0;5.6715,3.9589,0;-.3383,5.6723,0;2.2778,8.0263,0;5.7362,5.7077,0;3.1671,6.0414,0;7.3875,-.5861,0;2.6938,1.3168,0;5.6255,-.307,0;.7836,7.0578,0;1.4419,5.5755,0;2.6938,-.3126,0;2.1886,6.2476,0;-.8675,1.5033,0;5.3139,2.2611,0;4.6894,4.1718,0;4.8134,6.5795,0;-2.6115,2.5034,0;.8674,-1.4979,0;7.9752,.2229,0;6.7997,-1.3952,0;8.1965,-1.1738,0;6.5774,1.0061,0;.868,2.0137,0;-.4327,-.2506,0;4.3192,1.9648,0;3.8399,2.3937,0;3.582,3.1836,0;3.7125,3.8122,0;-1.4074,.6168,0;-2.0505,.614,0;-.6974,2.9735,0;-.375,2.417,0;6.4251,3.2387,0;6.2916,2.6095,0;-2.7713,1.0276,0;-3.0956,1.5818,0;-2.0605,3.3867,0;-1.4184,3.3867,0;6.1667,4.0284,0;-.1354,5.2153,0;-.5412,6.1293,0;-.7953,5.4694,0;1.8446,8.276,0;2.711,7.7766,0;2.5275,8.4595,0;5.2366,5.7262,0;6.2359,5.6892,0;5.7547,6.2074,0;3.064,5.5521,0;3.2702,6.5306,0;2.8483,1.7923,0;
Duplicates	CHEMBL5190291_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190291_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190291_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190291_t1.sdf