CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192769_p7 (2535198)

Formula C₂₈H₂₃F₅N₃O₂S

MW 560.57

InChIKey YHPMUPRTBJJIOR-KNMVDHFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.41

logP 7.827

PSA 79.82

MR 144.626

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.13803

PM7_Total_Energy_ev -7393.97689

PM7_Electronic_Energy_ev -64752.04112

PM7_Dipole_Debye 27.07684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.137

PM7_LUMO_Energy_ev -4.087

PM7_COSMO_Area_square_ang 476.65

PM7_COSMO_Volue_cubic_ang 610.69

PM7_Electron_Affinity_ev 4.087

PM7_Ionization_Energy_ev 10.137

PM7_Energy_Gap_ev 6.05

PM7_Global_Hardness_ev 3.025

PM7_Global_Softness_ev 0.3305785123966942

PM7_Chemical_Potential_ev -7.112

PM7_Electronigativity_ev 7.112

PM7_Back_Donation_Energy_ev -0.75625

PM7_Electrophilicity_ev 8.36042049586777

OPENEYE_Name 3-[4-[2-[3-(fluoromethyl)azetidin-1-ium-1-yl]ethoxy]phenoxy]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6~{H}-thieno[2,3-e]indazole

SMILES c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4F)C(F)(F)F)Oc5ccc(cc5)OCC[NH+]6CC(C6)CF

Canonical_SMILES FC[C@@H]1C[N@@H+](C1)CCOc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1F)C(F)(F)F

InChI 1/C28H22F5N3O2S/c29-12-16-14-36(15-16)9-10-37-18-2-4-19(5-3-18)38-25-21-7-8-24-22(13-34-35-24)26(21)39-27(25)20-6-1-17(11-23(20)30)28(31,32)33/h1-8,11,13,16H,9-10,12,14-15H2,(H,34,35)/p+1/fC28H23F5N3O2S/h35-36H/q+1

InChI_3D 1S/C28H22F5N3O2S/c29-12-16-14-36(15-16)9-10-37-18-2-4-19(5-3-18)38-25-21-7-8-24-22(13-34-35-24)26(21)39-27(25)20-6-1-17(11-23(20)30)28(31,32)33/h1-8,11,13,16H,9-10,12,14-15H2,(H,34,35)/p+1

AuxInfo 1/1/N:3,7,8,5,6,2,1,4,26,27,9,25,10,22,23,24,14,17,16,13,11,12,19,15,18,20,21,28,35,34,36,37,38,29,30,31,33,32,39/E:(2,3)(4,5)(14,15)(31,32,33)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;d5;s6;;;s1;s10;s2;s3d9;s4d12;s5d6;s7d8;s11;s9d13;d11s12;s13d18;;;s22s23;s24;;s26;s14;d10;s15s29;s22s23s26;s16s18;s17s27;s19;s25;s28;s28;s28;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s30;s31;/rC:1.584,2.0818,0;-1.7351,-.0032,0;-2.5987,-.5073,0;2.5923,2.0818,0;-.0525,3.4498,0;-1.7512,3.8024,0;.1518,4.434,0;-1.547,4.7866,0;-1.7283,-2.0083,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-.8636,-.5042,0;-2.5998,-1.5074,0;3.0937,1.2078,0;-1.003,3.139,0;-.5944,5.1074,0;.0999,.9951,0;-.8558,-1.5093,0;1.5812,.3442,0;;2.8562,8.2119,0;4.1192,7.5759,0;3.8057,8.5254,0;5.4674,9.0742,0;1.508,6.7137,0;.5584,6.4001,0;-3.4656,-2.0077,0;4.1854,-.0047,0;4.0799,.9981,0;3.1697,7.2624,0;-1.2062,2.1598,0;-.3912,6.0866,0;.0112,-2.0077,0;6.417,9.3877,0;-2.9652,-2.8736,0;-3.9659,-1.1419,0;-4.3314,-2.5081,0;.9156,-.4022,0;1.3344,2.5151,0;-1.7367,.4968,0;-3.0322,-.2582,0;2.8429,2.5145,0;.3202,3.1165,0;-2.2258,3.6449,0;.6271,4.5894,0;-1.9211,5.1183,0;-1.7288,-2.5083,0;3.1601,-.9039,0;2.6994,8.6867,0;2.3814,8.0551,0;4.276,7.1012,0;4.594,7.7327,0;3.6489,9.0002,0;5.3106,9.5489,0;5.6242,8.5994,0;1.6648,6.2389,0;1.3512,7.1885,0;.4016,6.8749,0;.7152,5.9253,0;4.4515,1.3327,0;3.3265,6.7876,0;

Duplicates CHEMBL5192769_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192769_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192769_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192769_p7.sdf

Formula	C₂₈H₂₃F₅N₃O₂S
MW	560.57
InChIKey	YHPMUPRTBJJIOR-KNMVDHFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.41
logP	7.827
PSA	79.82
MR	144.626
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.13803
PM7_Total_Energy_ev	-7393.97689
PM7_Electronic_Energy_ev	-64752.04112
PM7_Dipole_Debye	27.07684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.137
PM7_LUMO_Energy_ev	-4.087
PM7_COSMO_Area_square_ang	476.65
PM7_COSMO_Volue_cubic_ang	610.69
PM7_Electron_Affinity_ev	4.087
PM7_Ionization_Energy_ev	10.137
PM7_Energy_Gap_ev	6.05
PM7_Global_Hardness_ev	3.025
PM7_Global_Softness_ev	0.3305785123966942
PM7_Chemical_Potential_ev	-7.112
PM7_Electronigativity_ev	7.112
PM7_Back_Donation_Energy_ev	-0.75625
PM7_Electrophilicity_ev	8.36042049586777
OPENEYE_Name	3-[4-[2-[3-(fluoromethyl)azetidin-1-ium-1-yl]ethoxy]phenoxy]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6~{H}-thieno[2,3-e]indazole
SMILES	c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4F)C(F)(F)F)Oc5ccc(cc5)OCC[NH+]6CC(C6)CF
Canonical_SMILES	FC[C@@H]1C[N@@H+](C1)CCOc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1F)C(F)(F)F
InChI	1/C28H22F5N3O2S/c29-12-16-14-36(15-16)9-10-37-18-2-4-19(5-3-18)38-25-21-7-8-24-22(13-34-35-24)26(21)39-27(25)20-6-1-17(11-23(20)30)28(31,32)33/h1-8,11,13,16H,9-10,12,14-15H2,(H,34,35)/p+1/fC28H23F5N3O2S/h35-36H/q+1
InChI_3D	1S/C28H22F5N3O2S/c29-12-16-14-36(15-16)9-10-37-18-2-4-19(5-3-18)38-25-21-7-8-24-22(13-34-35-24)26(21)39-27(25)20-6-1-17(11-23(20)30)28(31,32)33/h1-8,11,13,16H,9-10,12,14-15H2,(H,34,35)/p+1
AuxInfo	1/1/N:3,7,8,5,6,2,1,4,26,27,9,25,10,22,23,24,14,17,16,13,11,12,19,15,18,20,21,28,35,34,36,37,38,29,30,31,33,32,39/E:(2,3)(4,5)(14,15)(31,32,33)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFFFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;d5;s6;;;s1;s10;s2;s3d9;s4d12;s5d6;s7d8;s11;s9d13;d11s12;s13d18;;;s22s23;s24;;s26;s14;d10;s15s29;s22s23s26;s16s18;s17s27;s19;s25;s28;s28;s28;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s26;s26;s27;s27;s30;s31;/rC:1.584,2.0818,0;-1.7351,-.0032,0;-2.5987,-.5073,0;2.5923,2.0818,0;-.0525,3.4498,0;-1.7512,3.8024,0;.1518,4.434,0;-1.547,4.7866,0;-1.7283,-2.0083,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-.8636,-.5042,0;-2.5998,-1.5074,0;3.0937,1.2078,0;-1.003,3.139,0;-.5944,5.1074,0;.0999,.9951,0;-.8558,-1.5093,0;1.5812,.3442,0;;2.8562,8.2119,0;4.1192,7.5759,0;3.8057,8.5254,0;5.4674,9.0742,0;1.508,6.7137,0;.5584,6.4001,0;-3.4656,-2.0077,0;4.1854,-.0047,0;4.0799,.9981,0;3.1697,7.2624,0;-1.2062,2.1598,0;-.3912,6.0866,0;.0112,-2.0077,0;6.417,9.3877,0;-2.9652,-2.8736,0;-3.9659,-1.1419,0;-4.3314,-2.5081,0;.9156,-.4022,0;1.3344,2.5151,0;-1.7367,.4968,0;-3.0322,-.2582,0;2.8429,2.5145,0;.3202,3.1165,0;-2.2258,3.6449,0;.6271,4.5894,0;-1.9211,5.1183,0;-1.7288,-2.5083,0;3.1601,-.9039,0;2.6994,8.6867,0;2.3814,8.0551,0;4.276,7.1012,0;4.594,7.7327,0;3.6489,9.0002,0;5.3106,9.5489,0;5.6242,8.5994,0;1.6648,6.2389,0;1.3512,7.1885,0;.4016,6.8749,0;.7152,5.9253,0;4.4515,1.3327,0;3.3265,6.7876,0;
Duplicates	CHEMBL5192769_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192769_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192769_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192769_p7.sdf