CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193428_p7 (2535927)

Formula C₃₀H₂₆F₃N₄O₂S

MW 563.62

InChIKey ZSSGAQNREJBUPZ-STTIXABCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.41

logP 7.86408

PSA 103.61

MR 153.887

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.13477

PM7_Total_Energy_ev -6934.24459

PM7_Electronic_Energy_ev -61774.60721

PM7_Dipole_Debye 39.24227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.031

PM7_LUMO_Energy_ev -4.452

PM7_COSMO_Area_square_ang 538.31

PM7_COSMO_Volue_cubic_ang 642.52

PM7_Electron_Affinity_ev 4.452

PM7_Ionization_Energy_ev 10.031

PM7_Energy_Gap_ev 5.579

PM7_Global_Hardness_ev 2.7895

PM7_Global_Softness_ev 0.35848718408316904

PM7_Chemical_Potential_ev -7.2415

PM7_Electronigativity_ev 7.2415

PM7_Back_Donation_Energy_ev -0.697375

PM7_Electrophilicity_ev 9.399412484316185

OPENEYE_Name 2-[1-[2-[4-[[2-[2-(1,1-difluoroethyl)-4-fluoro-phenyl]-6~{H}-thieno[2,3-e]indazol-3-yl]oxy]phenoxy]ethyl]azetidin-1-ium-3-yl]acetonitrile

SMILES C(#N)CC1C[NH+](C1)CCOc2ccc(cc2)Oc3c4ccc5c(c4sc3c6ccc(cc6C(C)(F)F)F)cn[nH]5

Canonical_SMILES N#CC[C@@H]1C[N@@H+](C1)CCOc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F

InChI 1/C30H25F3N4O2S/c1-30(32,33)25-14-19(31)2-7-22(25)29-27(23-8-9-26-24(15-35-36-26)28(23)40-29)39-21-5-3-20(4-6-21)38-13-12-37-16-18(17-37)10-11-34/h2-9,14-15,18H,10,12-13,16-17H2,1H3,(H,35,36)/p+1/fC30H26F3N4O2S/h36-37H/q+1

InChI_3D 1S/C30H25F3N4O2S/c1-30(32,33)25-14-19(31)2-7-22(25)29-27(23-8-9-26-24(15-35-36-26)28(23)40-29)39-21-5-3-20(4-6-21)38-13-12-37-16-18(17-37)10-11-34/h2-9,14-15,18H,10,12-13,16-17H2,1H3,(H,35,36)/p+1

AuxInfo 1/1/N:26,9,7,8,5,6,3,2,4,27,1,28,29,10,11,23,24,25,20,18,17,14,12,13,15,16,19,21,22,30,37,38,39,31,32,33,34,36,35,40/E:(3,4)(5,6)(16,17)(32,33)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;;d5;s6;d3;;;s2;s11;s3;s10d14;s4d13;s5d6;s7d8;s12;s9d10;d12s13;s14d19;;;s23s24;;s1s25;;s28;s15s26;t1;d11;s16s32;s23s24s28;s17s19;s18s29;s20;s30;s30;s21s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:6.417,9.3877,0;1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-.0525,3.4498,0;-1.7512,3.8024,0;.1518,4.434,0;-1.547,4.7866,0;-3.2464,-.8907,0;-2.3717,-2.3891,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-1.5113,-.8823,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-1.003,3.139,0;-.5944,5.1074,0;.0999,.9951,0;-3.2475,-1.8959,0;1.5812,.3442,0;;2.8562,8.2119,0;4.1192,7.5759,0;3.8057,8.5254,0;.2347,-2.8714,0;5.4674,9.0742,0;1.508,6.7137,0;.5584,6.4001,0;-.6344,-2.3769,0;7.3666,9.7013,0;4.1854,-.0047,0;4.0799,.9981,0;3.1697,7.2624,0;-1.2062,2.1598,0;-.3912,6.0866,0;-4.1111,-2.4001,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;1.3344,2.5151,0;-2.38,.1161,0;2.8429,2.5145,0;.3202,3.1165,0;-2.2258,3.6449,0;.6271,4.5894,0;-1.9211,5.1183,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;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;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;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 CHEMBL5193428_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193428_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193428_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193428_p7.sdf

Formula	C₃₀H₂₆F₃N₄O₂S
MW	563.62
InChIKey	ZSSGAQNREJBUPZ-STTIXABCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.41
logP	7.86408
PSA	103.61
MR	153.887
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.13477
PM7_Total_Energy_ev	-6934.24459
PM7_Electronic_Energy_ev	-61774.60721
PM7_Dipole_Debye	39.24227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.031
PM7_LUMO_Energy_ev	-4.452
PM7_COSMO_Area_square_ang	538.31
PM7_COSMO_Volue_cubic_ang	642.52
PM7_Electron_Affinity_ev	4.452
PM7_Ionization_Energy_ev	10.031
PM7_Energy_Gap_ev	5.579
PM7_Global_Hardness_ev	2.7895
PM7_Global_Softness_ev	0.35848718408316904
PM7_Chemical_Potential_ev	-7.2415
PM7_Electronigativity_ev	7.2415
PM7_Back_Donation_Energy_ev	-0.697375
PM7_Electrophilicity_ev	9.399412484316185
OPENEYE_Name	2-[1-[2-[4-[[2-[2-(1,1-difluoroethyl)-4-fluoro-phenyl]-6~{H}-thieno[2,3-e]indazol-3-yl]oxy]phenoxy]ethyl]azetidin-1-ium-3-yl]acetonitrile
SMILES	C(#N)CC1C[NH+](C1)CCOc2ccc(cc2)Oc3c4ccc5c(c4sc3c6ccc(cc6C(C)(F)F)F)cn[nH]5
Canonical_SMILES	N#CC[C@@H]1C[N@@H+](C1)CCOc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F
InChI	1/C30H25F3N4O2S/c1-30(32,33)25-14-19(31)2-7-22(25)29-27(23-8-9-26-24(15-35-36-26)28(23)40-29)39-21-5-3-20(4-6-21)38-13-12-37-16-18(17-37)10-11-34/h2-9,14-15,18H,10,12-13,16-17H2,1H3,(H,35,36)/p+1/fC30H26F3N4O2S/h36-37H/q+1
InChI_3D	1S/C30H25F3N4O2S/c1-30(32,33)25-14-19(31)2-7-22(25)29-27(23-8-9-26-24(15-35-36-26)28(23)40-29)39-21-5-3-20(4-6-21)38-13-12-37-16-18(17-37)10-11-34/h2-9,14-15,18H,10,12-13,16-17H2,1H3,(H,35,36)/p+1
AuxInfo	1/1/N:26,9,7,8,5,6,3,2,4,27,1,28,29,10,11,23,24,25,20,18,17,14,12,13,15,16,19,21,22,30,37,38,39,31,32,33,34,36,35,40/E:(3,4)(5,6)(16,17)(32,33)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;;d5;s6;d3;;;s2;s11;s3;s10d14;s4d13;s5d6;s7d8;s12;s9d10;d12s13;s14d19;;;s23s24;;s1s25;;s28;s15s26;t1;d11;s16s32;s23s24s28;s17s19;s18s29;s20;s30;s30;s21s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:6.417,9.3877,0;1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-.0525,3.4498,0;-1.7512,3.8024,0;.1518,4.434,0;-1.547,4.7866,0;-3.2464,-.8907,0;-2.3717,-2.3891,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-1.5113,-.8823,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-1.003,3.139,0;-.5944,5.1074,0;.0999,.9951,0;-3.2475,-1.8959,0;1.5812,.3442,0;;2.8562,8.2119,0;4.1192,7.5759,0;3.8057,8.5254,0;.2347,-2.8714,0;5.4674,9.0742,0;1.508,6.7137,0;.5584,6.4001,0;-.6344,-2.3769,0;7.3666,9.7013,0;4.1854,-.0047,0;4.0799,.9981,0;3.1697,7.2624,0;-1.2062,2.1598,0;-.3912,6.0866,0;-4.1111,-2.4001,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;1.3344,2.5151,0;-2.38,.1161,0;2.8429,2.5145,0;.3202,3.1165,0;-2.2258,3.6449,0;.6271,4.5894,0;-1.9211,5.1183,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;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;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;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	CHEMBL5193428_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193428_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193428_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193428_p7.sdf