CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190953_p7 (2533216)

Formula C₃₀H₃₀F₃N₄OS

MW 551.65

InChIKey SBOSGSUHADDAHF-IDXMIOGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.77

logP 8.2614

PSA 82.62

MR 156.952

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.96559

PM7_Total_Energy_ev -6693.83532

PM7_Electronic_Energy_ev -61793.12568

PM7_Dipole_Debye 34.09862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.966

PM7_LUMO_Energy_ev -4.024

PM7_COSMO_Area_square_ang 531.79

PM7_COSMO_Volue_cubic_ang 636.33

PM7_Electron_Affinity_ev 4.024

PM7_Ionization_Energy_ev 9.966

PM7_Energy_Gap_ev 5.942

PM7_Global_Hardness_ev 2.971

PM7_Global_Softness_ev 0.3365870077415012

PM7_Chemical_Potential_ev -6.995

PM7_Electronigativity_ev 6.995

PM7_Back_Donation_Energy_ev -0.74275

PM7_Electrophilicity_ev 8.234605351733423

OPENEYE_Name ~{N}-[4-[[2-[4-fluoro-2-(1-fluoro-1-methyl-ethyl)phenyl]-6~{H}-thieno[2,3-e]indazol-3-yl]oxy]phenyl]-1-(3-fluoropropyl)azetidin-1-ium-3-amine

SMILES c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(C)F)F)Oc5ccc(cc5)NC6C[NH+](C6)CCCF

Canonical_SMILES FCCC[N@@H+]1C[C@@H](C1)Nc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(C)C)F

InChI 1/C30H29F3N4OS/c1-30(2,33)25-14-18(32)4-9-22(25)29-27(23-10-11-26-24(15-34-36-26)28(23)39-29)38-21-7-5-19(6-8-21)35-20-16-37(17-20)13-3-12-31/h4-11,14-15,20,35H,3,12-13,16-17H2,1-2H3,(H,34,36)/p+1/fC30H30F3N4OS/h36-37H/q+1

InChI_3D 1S/C30H29F3N4OS/c1-30(2,33)25-14-18(32)4-9-22(25)29-27(23-10-11-26-24(15-34-36-26)28(23)39-29)38-21-7-5-19(6-8-21)35-20-16-37(17-20)13-3-12-31/h4-11,14-15,20,35H,3,12-13,16-17H2,1-2H3,(H,34,36)/p+1

AuxInfo 1/1/N:25,26,27,8,4,5,6,7,2,1,3,29,28,9,10,22,23,19,16,24,17,13,11,12,14,15,18,20,21,30,37,36,38,31,34,32,33,35,39/E:(1,2)(5,6)(7,8)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s10;s2;s9d13;s3d12;s4d5;s6d7;s11;s8d9;d11s12;s13d18;;;s22s23;;;;s27;s27;s14s25s26;d10;s15s31;s22s23s28;s16s24;s17s18;s19;s29;s30;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s34;s33;/rC:1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-1.5449,4.7966,0;.1539,4.444,0;-1.7492,3.8124,0;-.0504,3.4598,0;-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;-.5944,5.1074,0;-1.003,3.139,0;.0999,.9951,0;-3.2475,-1.8959,0;1.5812,.3442,0;;1.5079,6.7136,0;.2449,7.3496,0;.5584,6.4001,0;.512,-1.8786,0;-.4771,-3.6169,0;3.8057,8.5254,0;2.8561,8.2119,0;4.7552,8.839,0;.0174,-2.7478,0;4.1854,-.0047,0;4.0799,.9981,0;1.1944,7.6631,0;-.3912,6.0866,0;-1.2062,2.1598,0;-4.1111,-2.4001,0;5.7048,9.1526,0;.8866,-3.2423,0;.9156,-.4022,0;1.3344,2.5151,0;-2.38,.1161,0;2.8429,2.5145,0;-1.9176,5.1299,0;.6285,4.6015,0;-2.2244,3.657,0;.3238,3.1281,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;3.1601,-.9039,0;1.6647,6.2389,0;1.9827,6.8704,0;.0881,7.8244,0;-.2299,7.1928,0;.7152,5.9253,0;.0774,-1.6314,0;.9465,-2.1259,0;.7593,-1.4441,0;-.0426,-3.8642,0;-.9117,-3.3696,0;-.7244,-4.0515,0;3.9625,8.0506,0;3.6489,9.0002,0;2.6993,8.6867,0;3.0129,7.7371,0;4.5985,9.3138,0;4.912,8.3642,0;4.4515,1.3327,0;-.7643,6.4193,0;1.0376,8.1379,0;

Duplicates CHEMBL5190953_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190953_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190953_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190953_p7.sdf

Formula	C₃₀H₃₀F₃N₄OS
MW	551.65
InChIKey	SBOSGSUHADDAHF-IDXMIOGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.77
logP	8.2614
PSA	82.62
MR	156.952
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.96559
PM7_Total_Energy_ev	-6693.83532
PM7_Electronic_Energy_ev	-61793.12568
PM7_Dipole_Debye	34.09862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.966
PM7_LUMO_Energy_ev	-4.024
PM7_COSMO_Area_square_ang	531.79
PM7_COSMO_Volue_cubic_ang	636.33
PM7_Electron_Affinity_ev	4.024
PM7_Ionization_Energy_ev	9.966
PM7_Energy_Gap_ev	5.942
PM7_Global_Hardness_ev	2.971
PM7_Global_Softness_ev	0.3365870077415012
PM7_Chemical_Potential_ev	-6.995
PM7_Electronigativity_ev	6.995
PM7_Back_Donation_Energy_ev	-0.74275
PM7_Electrophilicity_ev	8.234605351733423
OPENEYE_Name	~{N}-[4-[[2-[4-fluoro-2-(1-fluoro-1-methyl-ethyl)phenyl]-6~{H}-thieno[2,3-e]indazol-3-yl]oxy]phenyl]-1-(3-fluoropropyl)azetidin-1-ium-3-amine
SMILES	c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(C)F)F)Oc5ccc(cc5)NC6C[NH+](C6)CCCF
Canonical_SMILES	FCCC[N@@H+]1C[C@@H](C1)Nc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(C)C)F
InChI	1/C30H29F3N4OS/c1-30(2,33)25-14-18(32)4-9-22(25)29-27(23-10-11-26-24(15-34-36-26)28(23)39-29)38-21-7-5-19(6-8-21)35-20-16-37(17-20)13-3-12-31/h4-11,14-15,20,35H,3,12-13,16-17H2,1-2H3,(H,34,36)/p+1/fC30H30F3N4OS/h36-37H/q+1
InChI_3D	1S/C30H29F3N4OS/c1-30(2,33)25-14-18(32)4-9-22(25)29-27(23-10-11-26-24(15-34-36-26)28(23)39-29)38-21-7-5-19(6-8-21)35-20-16-37(17-20)13-3-12-31/h4-11,14-15,20,35H,3,12-13,16-17H2,1-2H3,(H,34,36)/p+1
AuxInfo	1/1/N:25,26,27,8,4,5,6,7,2,1,3,29,28,9,10,22,23,19,16,24,17,13,11,12,14,15,18,20,21,30,37,36,38,31,34,32,33,35,39/E:(1,2)(5,6)(7,8)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s10;s2;s9d13;s3d12;s4d5;s6d7;s11;s8d9;d11s12;s13d18;;;s22s23;;;;s27;s27;s14s25s26;d10;s15s31;s22s23s28;s16s24;s17s18;s19;s29;s30;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s34;s33;/rC:1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-1.5449,4.7966,0;.1539,4.444,0;-1.7492,3.8124,0;-.0504,3.4598,0;-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;-.5944,5.1074,0;-1.003,3.139,0;.0999,.9951,0;-3.2475,-1.8959,0;1.5812,.3442,0;;1.5079,6.7136,0;.2449,7.3496,0;.5584,6.4001,0;.512,-1.8786,0;-.4771,-3.6169,0;3.8057,8.5254,0;2.8561,8.2119,0;4.7552,8.839,0;.0174,-2.7478,0;4.1854,-.0047,0;4.0799,.9981,0;1.1944,7.6631,0;-.3912,6.0866,0;-1.2062,2.1598,0;-4.1111,-2.4001,0;5.7048,9.1526,0;.8866,-3.2423,0;.9156,-.4022,0;1.3344,2.5151,0;-2.38,.1161,0;2.8429,2.5145,0;-1.9176,5.1299,0;.6285,4.6015,0;-2.2244,3.657,0;.3238,3.1281,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;3.1601,-.9039,0;1.6647,6.2389,0;1.9827,6.8704,0;.0881,7.8244,0;-.2299,7.1928,0;.7152,5.9253,0;.0774,-1.6314,0;.9465,-2.1259,0;.7593,-1.4441,0;-.0426,-3.8642,0;-.9117,-3.3696,0;-.7244,-4.0515,0;3.9625,8.0506,0;3.6489,9.0002,0;2.6993,8.6867,0;3.0129,7.7371,0;4.5985,9.3138,0;4.912,8.3642,0;4.4515,1.3327,0;-.7643,6.4193,0;1.0376,8.1379,0;
Duplicates	CHEMBL5190953_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190953_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190953_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190953_p7.sdf