CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190291_t0 (2532487)

Formula C₂₆H₂₉F₄N₉O₂S

MW 607.63

InChIKey RONUOMGBOIHWKV-NSJMMFDCNA-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 -114.09874

PM7_Total_Energy_ev -7888.61577

PM7_Electronic_Energy_ev -72631.51874

PM7_Dipole_Debye 2.95326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -1.67

PM7_COSMO_Area_square_ang 554.56

PM7_COSMO_Volue_cubic_ang 661.44

PM7_Electron_Affinity_ev 1.67

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 6.606

PM7_Global_Hardness_ev 3.303

PM7_Global_Softness_ev 0.3027550711474417

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -0.82575

PM7_Electrophilicity_ev 3.74367680896155

OPENEYE_Name 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-4-[4-(7-fluoro-5-morpholino-1~{H}-benzimidazol-2-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]ethanone

SMILES c1c2c(c(cc1N3CCOCC3)F)[nH]c(n2)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)c(F)cc(c2)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/h33H

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;s3d9;s7d12;s10d11;d10;s4s9;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;s31;/rC:.868,-1.5037,0;;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;.868,.5079,0;4.2858,-.5035,0;4.8746,.3048,0;3.2858,-.5036,0;-.2019,6.7604,0;.462,5.2853,0;5.8284,-1.0042,0;3.1626,5.5422,0;3.3518,2.1716,0;3.0395,3.127,0;-.861,-2.507,0;-1.7306,-1.0057,0;5.0008,2.7106,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;4.6885,3.666,0;-.8744,7.5006,0;.5694,4.2911,0;4.7532,5.4148,0;2.1841,5.7484,0;6.6375,-1.592,0;2.6938,-1.3184,0;4.8755,-1.3129,0;-.4069,5.7801,0;.7936,6.8708,0;2.6938,.311,0;1.2056,5.9546,0;-.8653,-1.507,0;4.3309,1.9681,0;3.7063,3.8789,0;3.8304,6.2866,0;-2.605,-2.5147,0;.868,1.5079,0;7.2252,-.7829,0;6.0497,-2.401,0;7.4465,-2.1797,0;5.8274,.0002,0;.8677,-2.0037,0;-.4337,.2487,0;3.3362,1.6719,0;2.8569,2.1007,0;2.5989,2.8906,0;2.7295,3.5192,0;-.3689,-2.4186,0;-.6889,-2.9765,0;-2.0522,-.6228,0;-1.409,-.6228,0;5.442,2.9457,0;5.3086,2.3166,0;-1.4082,-3.3928,0;-2.0502,-3.3956,0;-3.0931,-1.5951,0;-2.7712,-1.0396,0;5.1836,3.7355,0;-.5043,7.8368,0;-1.2444,7.1643,0;-1.2106,7.8706,0;.0723,4.2374,0;1.0666,4.3448,0;.6231,3.794,0;4.2535,5.4333,0;5.2529,5.3963,0;4.7717,5.9144,0;2.081,5.2592,0;2.2872,6.2377,0;2.8483,.7865,0;

Duplicates CHEMBL5190291_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190291_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190291_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190291_t0.sdf

Formula	C₂₆H₂₉F₄N₉O₂S
MW	607.63
InChIKey	RONUOMGBOIHWKV-NSJMMFDCNA-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	-114.09874
PM7_Total_Energy_ev	-7888.61577
PM7_Electronic_Energy_ev	-72631.51874
PM7_Dipole_Debye	2.95326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-1.67
PM7_COSMO_Area_square_ang	554.56
PM7_COSMO_Volue_cubic_ang	661.44
PM7_Electron_Affinity_ev	1.67
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	6.606
PM7_Global_Hardness_ev	3.303
PM7_Global_Softness_ev	0.3027550711474417
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-0.82575
PM7_Electrophilicity_ev	3.74367680896155
OPENEYE_Name	2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2~{R},4~{S})-4-[4-(7-fluoro-5-morpholino-1~{H}-benzimidazol-2-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]ethanone
SMILES	c1c2c(c(cc1N3CCOCC3)F)[nH]c(n2)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)c(F)cc(c2)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/h33H
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;s3d9;s7d12;s10d11;d10;s4s9;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;s31;/rC:.868,-1.5037,0;;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;.868,.5079,0;4.2858,-.5035,0;4.8746,.3048,0;3.2858,-.5036,0;-.2019,6.7604,0;.462,5.2853,0;5.8284,-1.0042,0;3.1626,5.5422,0;3.3518,2.1716,0;3.0395,3.127,0;-.861,-2.507,0;-1.7306,-1.0057,0;5.0008,2.7106,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;4.6885,3.666,0;-.8744,7.5006,0;.5694,4.2911,0;4.7532,5.4148,0;2.1841,5.7484,0;6.6375,-1.592,0;2.6938,-1.3184,0;4.8755,-1.3129,0;-.4069,5.7801,0;.7936,6.8708,0;2.6938,.311,0;1.2056,5.9546,0;-.8653,-1.507,0;4.3309,1.9681,0;3.7063,3.8789,0;3.8304,6.2866,0;-2.605,-2.5147,0;.868,1.5079,0;7.2252,-.7829,0;6.0497,-2.401,0;7.4465,-2.1797,0;5.8274,.0002,0;.8677,-2.0037,0;-.4337,.2487,0;3.3362,1.6719,0;2.8569,2.1007,0;2.5989,2.8906,0;2.7295,3.5192,0;-.3689,-2.4186,0;-.6889,-2.9765,0;-2.0522,-.6228,0;-1.409,-.6228,0;5.442,2.9457,0;5.3086,2.3166,0;-1.4082,-3.3928,0;-2.0502,-3.3956,0;-3.0931,-1.5951,0;-2.7712,-1.0396,0;5.1836,3.7355,0;-.5043,7.8368,0;-1.2444,7.1643,0;-1.2106,7.8706,0;.0723,4.2374,0;1.0666,4.3448,0;.6231,3.794,0;4.2535,5.4333,0;5.2529,5.3963,0;4.7717,5.9144,0;2.081,5.2592,0;2.2872,6.2377,0;2.8483,.7865,0;
Duplicates	CHEMBL5190291_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190291_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190291_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190291_t0.sdf