CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194330_p7 (2536938)

Formula C₂₉H₂₆F₄N₃OS

MW 540.6

InChIKey QSFVEBFUMJXDHP-UTWQHBMONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.12

logP 7.7946

PSA 70.59

MR 148.302

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.32229

PM7_Total_Energy_ev -6796.80647

PM7_Electronic_Energy_ev -59505.30611

PM7_Dipole_Debye 31.43639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.124

PM7_LUMO_Energy_ev -4.205

PM7_COSMO_Area_square_ang 499.85

PM7_COSMO_Volue_cubic_ang 608.77

PM7_Electron_Affinity_ev 4.205

PM7_Ionization_Energy_ev 10.124

PM7_Energy_Gap_ev 5.919

PM7_Global_Hardness_ev 2.9595

PM7_Global_Softness_ev 0.33789491468153404

PM7_Chemical_Potential_ev -7.1645

PM7_Electronigativity_ev 7.1645

PM7_Back_Donation_Energy_ev -0.739875

PM7_Electrophilicity_ev 8.672083164385876

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

SMILES c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(F)F)F)c5ccc(cc5)OCC[NH+]6CC(C6)CF

Canonical_SMILES FC[C@@H]1C[N@@H+](C1)CCOc1ccc(cc1)c1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F

InChI 1/C29H25F4N3OS/c1-29(32,33)24-12-19(31)4-7-21(24)28-26(22-8-9-25-23(14-34-35-25)27(22)38-28)18-2-5-20(6-3-18)37-11-10-36-15-17(13-30)16-36/h2-9,12,14,17H,10-11,13,15-16H2,1H3,(H,34,35)/p+1/fC29H26F4N3OS/h35-36H/q+1

InChI_3D 1S/C29H25F4N3OS/c1-29(32,33)24-12-19(31)4-7-21(24)28-26(22-8-9-25-23(14-34-35-25)27(22)38-28)18-2-5-20(6-3-18)37-11-10-36-15-17(13-30)16-36/h2-9,12,14,17H,10-11,13,15-16H2,1H3,(H,34,35)/p+1

AuxInfo 1/1/N:25,2,3,8,6,7,4,1,5,27,28,9,26,10,22,23,24,13,19,18,14,11,12,16,17,15,20,21,29,35,34,36,37,30,31,32,33,38/E:(2,3)(5,6)(15,16)(32,33)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;;s1;s10;s2d3;s4;s11s13;s9d14;s5d12;s6d7;s8d9;d11s12;s14d15;;;s22s23;;s24;;s27;s16s25;d10;s17s30;s22s23s27;s18s28;s19;s26;s29;s29;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:1.584,2.0818,0;-1.5951,1.3443,0;-.4404,2.6392,0;-2.3783,-.3839,0;2.5923,2.0818,0;-2.3453,2.0134,0;-1.1906,3.3083,0;-3.2464,-.8907,0;-2.3717,-2.3891,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-.6464,1.6607,0;-1.5113,-.8823,0;.0999,.9951,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-2.1469,2.9987,0;-3.2475,-1.8959,0;1.5812,.3442,0;;-6.7676,3.4379,0;-7.4036,2.1749,0;-7.7171,3.1244,0;.2347,-2.8714,0;-9.3788,2.5757,0;-4.7923,3.0372,0;-3.8428,3.3507,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;-6.4541,2.4884,0;-2.8932,3.6643,0;-4.1111,-2.4001,0;-10.3284,2.2621,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;1.3344,2.5151,0;-1.696,.8546,0;.0347,2.7953,0;-2.38,.1161,0;2.8429,2.5145,0;-2.8197,1.8552,0;-1.0875,3.7975,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;3.1601,-.9039,0;-6.9244,3.9127,0;-6.2928,3.5947,0;-7.2468,1.7001,0;-7.8784,2.0181,0;-7.8739,3.5992,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;-9.2221,2.1009,0;-9.5356,3.0504,0;-4.9491,3.512,0;-4.6356,2.5624,0;-3.9996,3.8255,0;-3.686,2.876,0;4.4515,1.3327,0;-6.2973,2.0137,0;

Duplicates CHEMBL5194330_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194330_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194330_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194330_p7.sdf

Formula	C₂₉H₂₆F₄N₃OS
MW	540.6
InChIKey	QSFVEBFUMJXDHP-UTWQHBMONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.12
logP	7.7946
PSA	70.59
MR	148.302
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.32229
PM7_Total_Energy_ev	-6796.80647
PM7_Electronic_Energy_ev	-59505.30611
PM7_Dipole_Debye	31.43639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.124
PM7_LUMO_Energy_ev	-4.205
PM7_COSMO_Area_square_ang	499.85
PM7_COSMO_Volue_cubic_ang	608.77
PM7_Electron_Affinity_ev	4.205
PM7_Ionization_Energy_ev	10.124
PM7_Energy_Gap_ev	5.919
PM7_Global_Hardness_ev	2.9595
PM7_Global_Softness_ev	0.33789491468153404
PM7_Chemical_Potential_ev	-7.1645
PM7_Electronigativity_ev	7.1645
PM7_Back_Donation_Energy_ev	-0.739875
PM7_Electrophilicity_ev	8.672083164385876
OPENEYE_Name	2-[2-(1,1-difluoroethyl)-4-fluoro-phenyl]-3-[4-[2-[3-(fluoromethyl)azetidin-1-ium-1-yl]ethoxy]phenyl]-6~{H}-thieno[2,3-e]indazole
SMILES	c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(F)F)F)c5ccc(cc5)OCC[NH+]6CC(C6)CF
Canonical_SMILES	FC[C@@H]1C[N@@H+](C1)CCOc1ccc(cc1)c1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F
InChI	1/C29H25F4N3OS/c1-29(32,33)24-12-19(31)4-7-21(24)28-26(22-8-9-25-23(14-34-35-25)27(22)38-28)18-2-5-20(6-3-18)37-11-10-36-15-17(13-30)16-36/h2-9,12,14,17H,10-11,13,15-16H2,1H3,(H,34,35)/p+1/fC29H26F4N3OS/h35-36H/q+1
InChI_3D	1S/C29H25F4N3OS/c1-29(32,33)24-12-19(31)4-7-21(24)28-26(22-8-9-25-23(14-34-35-25)27(22)38-28)18-2-5-20(6-3-18)37-11-10-36-15-17(13-30)16-36/h2-9,12,14,17H,10-11,13,15-16H2,1H3,(H,34,35)/p+1
AuxInfo	1/1/N:25,2,3,8,6,7,4,1,5,27,28,9,26,10,22,23,24,13,19,18,14,11,12,16,17,15,20,21,29,35,34,36,37,30,31,32,33,38/E:(2,3)(5,6)(15,16)(32,33)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;;s1;s10;s2d3;s4;s11s13;s9d14;s5d12;s6d7;s8d9;d11s12;s14d15;;;s22s23;;s24;;s27;s16s25;d10;s17s30;s22s23s27;s18s28;s19;s26;s29;s29;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:1.584,2.0818,0;-1.5951,1.3443,0;-.4404,2.6392,0;-2.3783,-.3839,0;2.5923,2.0818,0;-2.3453,2.0134,0;-1.1906,3.3083,0;-3.2464,-.8907,0;-2.3717,-2.3891,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-.6464,1.6607,0;-1.5113,-.8823,0;.0999,.9951,0;-1.5036,-1.8823,0;3.0937,1.2078,0;-2.1469,2.9987,0;-3.2475,-1.8959,0;1.5812,.3442,0;;-6.7676,3.4379,0;-7.4036,2.1749,0;-7.7171,3.1244,0;.2347,-2.8714,0;-9.3788,2.5757,0;-4.7923,3.0372,0;-3.8428,3.3507,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;-6.4541,2.4884,0;-2.8932,3.6643,0;-4.1111,-2.4001,0;-10.3284,2.2621,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;1.3344,2.5151,0;-1.696,.8546,0;.0347,2.7953,0;-2.38,.1161,0;2.8429,2.5145,0;-2.8197,1.8552,0;-1.0875,3.7975,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;3.1601,-.9039,0;-6.9244,3.9127,0;-6.2928,3.5947,0;-7.2468,1.7001,0;-7.8784,2.0181,0;-7.8739,3.5992,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;-9.2221,2.1009,0;-9.5356,3.0504,0;-4.9491,3.512,0;-4.6356,2.5624,0;-3.9996,3.8255,0;-3.686,2.876,0;4.4515,1.3327,0;-6.2973,2.0137,0;
Duplicates	CHEMBL5194330_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194330_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194330_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194330_p7.sdf