CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197035_p7 (2539888)

Formula C₂₉H₂₇ClF₃N₄OS

MW 572.07

InChIKey KWZCDSBISHDLPE-DAIFVSQJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 71

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 7.38

logP 8.6828

PSA 82.62

MR 157.248

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.84326

PM7_Total_Energy_ev -6797.68945

PM7_Electronic_Energy_ev -64668.12063

PM7_Dipole_Debye 29.59683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.113

PM7_LUMO_Energy_ev -3.977

PM7_COSMO_Area_square_ang 484.6

PM7_COSMO_Volue_cubic_ang 646.82

PM7_Electron_Affinity_ev 3.977

PM7_Ionization_Energy_ev 10.113

PM7_Energy_Gap_ev 6.136

PM7_Global_Hardness_ev 3.068

PM7_Global_Softness_ev 0.3259452411994785

PM7_Chemical_Potential_ev -7.045

PM7_Electronigativity_ev 7.045

PM7_Back_Donation_Energy_ev -0.767

PM7_Electrophilicity_ev 8.088661179921774

OPENEYE_Name ~{N}-[4-[[2-[4-chloro-2-(1,1-difluoroethyl)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)(F)F)Cl)Oc5ccc(cc5)NC6C[NH+](C6)CCCF

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

InChI 1/C29H26ClF3N4OS/c1-29(32,33)24-13-17(30)3-8-21(24)28-26(22-9-10-25-23(14-34-36-25)27(22)39-28)38-20-6-4-18(5-7-20)35-19-15-37(16-19)12-2-11-31/h3-10,13-14,19,35H,2,11-12,15-16H2,1H3,(H,34,36)/p+1/fC29H27ClF3N4OS/h36-37H/q+1

InChI_3D 1S/C29H26ClF3N4OS/c1-29(32,33)24-13-17(30)3-8-21(24)28-26(22-9-10-25-23(14-34-36-25)27(22)39-28)38-20-6-4-18(5-7-20)35-19-15-37(16-19)12-2-11-31/h3-10,13-14,19,35H,2,11-12,15-16H2,1H3,(H,34,36)/p+1

AuxInfo 1/1/N:25,26,8,4,5,6,7,2,1,3,28,27,9,10,22,23,20,16,24,17,13,11,12,14,15,18,19,21,29,39,35,36,37,30,33,31,32,34,38/E:(4,5)(6,7)(15,16)(32,33)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s10;s2;s9d13;s3d12;s4d5;s6d7;s11;d11s12;s8d9;s13d18;;;s22s23;;;s26;s26;s14s25;d10;s15s30;s22s23s27;s16s24;s17s18;s28;s29;s29;s19s21;s20;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;s33;s32;/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;1.5812,.3442,0;-3.2475,-1.8959,0;;1.5079,6.7136,0;.2449,7.3496,0;.5584,6.4001,0;.2347,-2.8714,0;3.8057,8.5254,0;2.8561,8.2119,0;4.7552,8.839,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;1.1944,7.6631,0;-.3912,6.0866,0;-1.2062,2.1598,0;5.7048,9.1526,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;-4.1111,-2.4001,0;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;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;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 CHEMBL5197035_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197035_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197035_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197035_p7.sdf

Formula	C₂₉H₂₇ClF₃N₄OS
MW	572.07
InChIKey	KWZCDSBISHDLPE-DAIFVSQJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	71
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	7.38
logP	8.6828
PSA	82.62
MR	157.248
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.84326
PM7_Total_Energy_ev	-6797.68945
PM7_Electronic_Energy_ev	-64668.12063
PM7_Dipole_Debye	29.59683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.113
PM7_LUMO_Energy_ev	-3.977
PM7_COSMO_Area_square_ang	484.6
PM7_COSMO_Volue_cubic_ang	646.82
PM7_Electron_Affinity_ev	3.977
PM7_Ionization_Energy_ev	10.113
PM7_Energy_Gap_ev	6.136
PM7_Global_Hardness_ev	3.068
PM7_Global_Softness_ev	0.3259452411994785
PM7_Chemical_Potential_ev	-7.045
PM7_Electronigativity_ev	7.045
PM7_Back_Donation_Energy_ev	-0.767
PM7_Electrophilicity_ev	8.088661179921774
OPENEYE_Name	~{N}-[4-[[2-[4-chloro-2-(1,1-difluoroethyl)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)(F)F)Cl)Oc5ccc(cc5)NC6C[NH+](C6)CCCF
Canonical_SMILES	FCCC[N@@H+]1C[C@@H](C1)Nc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)Cl
InChI	1/C29H26ClF3N4OS/c1-29(32,33)24-13-17(30)3-8-21(24)28-26(22-9-10-25-23(14-34-36-25)27(22)39-28)38-20-6-4-18(5-7-20)35-19-15-37(16-19)12-2-11-31/h3-10,13-14,19,35H,2,11-12,15-16H2,1H3,(H,34,36)/p+1/fC29H27ClF3N4OS/h36-37H/q+1
InChI_3D	1S/C29H26ClF3N4OS/c1-29(32,33)24-13-17(30)3-8-21(24)28-26(22-9-10-25-23(14-34-36-25)27(22)39-28)38-20-6-4-18(5-7-20)35-19-15-37(16-19)12-2-11-31/h3-10,13-14,19,35H,2,11-12,15-16H2,1H3,(H,34,36)/p+1
AuxInfo	1/1/N:25,26,8,4,5,6,7,2,1,3,28,27,9,10,22,23,20,16,24,17,13,11,12,14,15,18,19,21,29,39,35,36,37,30,33,31,32,34,38/E:(4,5)(6,7)(15,16)(32,33)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s10;s2;s9d13;s3d12;s4d5;s6d7;s11;d11s12;s8d9;s13d18;;;s22s23;;;s26;s26;s14s25;d10;s15s30;s22s23s27;s16s24;s17s18;s28;s29;s29;s19s21;s20;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;s33;s32;/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;1.5812,.3442,0;-3.2475,-1.8959,0;;1.5079,6.7136,0;.2449,7.3496,0;.5584,6.4001,0;.2347,-2.8714,0;3.8057,8.5254,0;2.8561,8.2119,0;4.7552,8.839,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;1.1944,7.6631,0;-.3912,6.0866,0;-1.2062,2.1598,0;5.7048,9.1526,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;-4.1111,-2.4001,0;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;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;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	CHEMBL5197035_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197035_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197035_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197035_p7.sdf