CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194962_p7 (2537625)

Formula C₂₉H₂₅ClF₃NO₄S

MW 576.03

InChIKey YOOLLAFYNUEZHH-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.74

logP 8.3986

PSA 88.44

MR 151.742

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.01797

PM7_Total_Energy_ev -7102.37623

PM7_Electronic_Energy_ev -65109.68821

PM7_Dipole_Debye 53.56033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.799

PM7_LUMO_Energy_ev -2.704

PM7_COSMO_Area_square_ang 488.5

PM7_COSMO_Volue_cubic_ang 649.32

PM7_Electron_Affinity_ev 2.704

PM7_Ionization_Energy_ev 6.799

PM7_Energy_Gap_ev 4.095

PM7_Global_Hardness_ev 2.0475

PM7_Global_Softness_ev 0.4884004884004884

PM7_Chemical_Potential_ev -4.7515

PM7_Electronigativity_ev 4.7515

PM7_Back_Donation_Energy_ev -0.511875

PM7_Electrophilicity_ev 5.513248412698412

OPENEYE_Name 2-[4-chloro-2-(1,1-difluoroethyl)phenyl]-3-[4-[1-(3-fluoropropyl)azetidin-1-ium-3-yl]oxyphenoxy]benzothiophene-6-carboxylate

SMILES c1cc(cc2c1c(c(s2)c3ccc(cc3C(C)(F)F)Cl)Oc4ccc(cc4)OC5C[NH+](C5)CCCF)C(=O)[O-]

Canonical_SMILES FCCC[N@@H+]1C[C@@H](C1)Oc1ccc(cc1)Oc1c2ccc(cc2sc1c1ccc(cc1C(F)(F)C)Cl)C(=O)O

InChI 1/C29H25ClF3NO4S/c1-29(32,33)24-14-18(30)4-10-22(24)27-26(23-9-3-17(28(35)36)13-25(23)39-27)38-20-7-5-19(6-8-20)37-21-15-34(16-21)12-2-11-31/h3-10,13-14,21H,2,11-12,15-16H2,1H3,(H,35,36)/f/h34H

InChI_3D 1S/C29H25ClF3NO4S/c1-29(32,33)24-14-18(30)4-10-22(24)27-26(23-9-3-17(28(35)36)13-25(23)39-27)38-20-7-5-19(6-8-20)37-21-15-34(16-21)12-2-11-31/h3-10,13-14,21H,2,11-12,15-16H2,1H3,(H,35,36)/p+1

AuxInfo 1/1/N:25,26,3,8,6,7,4,5,1,2,28,27,9,10,22,23,13,19,16,15,24,12,11,14,18,17,20,21,29,39,35,36,37,30,31,32,34,33,38/E:(5,6)(7,8)(15,16)(32,33)(35,36)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s2;s3d9;s10d12;s4d5;s6d7;s11;s9d11;s8d10;s12d17;s13;;;s22s23;;;s26;s26;s14s25;s22s23s27;d21;s21;s15s17;s16s24;s28;s29;s29;s18s20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:-5.1516,-1.6531,0;-3.8592,-6.1379,0;-5.8898,-.9776,0;-1.5185,-2.6023,0;-3.0166,-1.7271,0;-1.0114,-1.7343,0;-2.5095,-.8592,0;-3.5536,-7.0955,0;-7.0679,-2.2649,0;-5.2064,-7.623,0;-5.3607,-2.631,0;-4.8369,-5.9277,0;-6.8479,-1.2835,0;-5.5121,-6.6654,0;-2.5185,-2.5943,0;-1.5044,-.8584,0;-4.7729,-3.4488,0;-6.32,-2.9373,0;-4.2256,-7.8429,0;-5.369,-4.2606,0;-7.5856,-.6084,0;.0051,.9999,0;.9999,-.0051,0;;-7.4656,-6.2366,0;1.019,3.7448,0;1.0139,2.7448,0;1.0241,4.7448,0;-6.4888,-6.451,0;1.005,.9948,0;-8.5392,-.9097,0;-7.3698,.368,0;-3.0229,-3.4577,0;-1,.0051,0;1.0292,5.7447,0;-6.7032,-7.4277,0;-6.2744,-5.4743,0;-6.3251,-3.9443,0;-3.9216,-8.7956,0;-4.6753,-1.5008,0;-3.5233,-5.7676,0;-5.7826,-.4893,0;-1.2713,-3.0369,0;-3.5166,-1.7253,0;-.5114,-1.7383,0;-2.7586,-.4256,0;-3.0647,-7.2005,0;-7.5442,-2.417,0;-5.544,-7.9919,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.0026,-.5,0;-7.5728,-6.725,0;-7.3583,-5.7482,0;-7.9539,-6.1294,0;.519,3.7473,0;1.519,3.7422,0;1.5139,2.7422,0;.5139,2.7473,0;1.5241,4.7422,0;.5241,4.7473,0;1.505,.9922,0;

Duplicates CHEMBL5194962_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194962_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194962_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194962_p7.sdf

Formula	C₂₉H₂₅ClF₃NO₄S
MW	576.03
InChIKey	YOOLLAFYNUEZHH-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.74
logP	8.3986
PSA	88.44
MR	151.742
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.01797
PM7_Total_Energy_ev	-7102.37623
PM7_Electronic_Energy_ev	-65109.68821
PM7_Dipole_Debye	53.56033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.799
PM7_LUMO_Energy_ev	-2.704
PM7_COSMO_Area_square_ang	488.5
PM7_COSMO_Volue_cubic_ang	649.32
PM7_Electron_Affinity_ev	2.704
PM7_Ionization_Energy_ev	6.799
PM7_Energy_Gap_ev	4.095
PM7_Global_Hardness_ev	2.0475
PM7_Global_Softness_ev	0.4884004884004884
PM7_Chemical_Potential_ev	-4.7515
PM7_Electronigativity_ev	4.7515
PM7_Back_Donation_Energy_ev	-0.511875
PM7_Electrophilicity_ev	5.513248412698412
OPENEYE_Name	2-[4-chloro-2-(1,1-difluoroethyl)phenyl]-3-[4-[1-(3-fluoropropyl)azetidin-1-ium-3-yl]oxyphenoxy]benzothiophene-6-carboxylate
SMILES	c1cc(cc2c1c(c(s2)c3ccc(cc3C(C)(F)F)Cl)Oc4ccc(cc4)OC5C[NH+](C5)CCCF)C(=O)[O-]
Canonical_SMILES	FCCC[N@@H+]1C[C@@H](C1)Oc1ccc(cc1)Oc1c2ccc(cc2sc1c1ccc(cc1C(F)(F)C)Cl)C(=O)O
InChI	1/C29H25ClF3NO4S/c1-29(32,33)24-14-18(30)4-10-22(24)27-26(23-9-3-17(28(35)36)13-25(23)39-27)38-20-7-5-19(6-8-20)37-21-15-34(16-21)12-2-11-31/h3-10,13-14,21H,2,11-12,15-16H2,1H3,(H,35,36)/f/h34H
InChI_3D	1S/C29H25ClF3NO4S/c1-29(32,33)24-14-18(30)4-10-22(24)27-26(23-9-3-17(28(35)36)13-25(23)39-27)38-20-7-5-19(6-8-20)37-21-15-34(16-21)12-2-11-31/h3-10,13-14,21H,2,11-12,15-16H2,1H3,(H,35,36)/p+1
AuxInfo	1/1/N:25,26,3,8,6,7,4,5,1,2,28,27,9,10,22,23,13,19,16,15,24,12,11,14,18,17,20,21,29,39,35,36,37,30,31,32,34,33,38/E:(5,6)(7,8)(15,16)(32,33)(35,36)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s2;s3d9;s10d12;s4d5;s6d7;s11;s9d11;s8d10;s12d17;s13;;;s22s23;;;s26;s26;s14s25;s22s23s27;d21;s21;s15s17;s16s24;s28;s29;s29;s18s20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:-5.1516,-1.6531,0;-3.8592,-6.1379,0;-5.8898,-.9776,0;-1.5185,-2.6023,0;-3.0166,-1.7271,0;-1.0114,-1.7343,0;-2.5095,-.8592,0;-3.5536,-7.0955,0;-7.0679,-2.2649,0;-5.2064,-7.623,0;-5.3607,-2.631,0;-4.8369,-5.9277,0;-6.8479,-1.2835,0;-5.5121,-6.6654,0;-2.5185,-2.5943,0;-1.5044,-.8584,0;-4.7729,-3.4488,0;-6.32,-2.9373,0;-4.2256,-7.8429,0;-5.369,-4.2606,0;-7.5856,-.6084,0;.0051,.9999,0;.9999,-.0051,0;;-7.4656,-6.2366,0;1.019,3.7448,0;1.0139,2.7448,0;1.0241,4.7448,0;-6.4888,-6.451,0;1.005,.9948,0;-8.5392,-.9097,0;-7.3698,.368,0;-3.0229,-3.4577,0;-1,.0051,0;1.0292,5.7447,0;-6.7032,-7.4277,0;-6.2744,-5.4743,0;-6.3251,-3.9443,0;-3.9216,-8.7956,0;-4.6753,-1.5008,0;-3.5233,-5.7676,0;-5.7826,-.4893,0;-1.2713,-3.0369,0;-3.5166,-1.7253,0;-.5114,-1.7383,0;-2.7586,-.4256,0;-3.0647,-7.2005,0;-7.5442,-2.417,0;-5.544,-7.9919,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.0026,-.5,0;-7.5728,-6.725,0;-7.3583,-5.7482,0;-7.9539,-6.1294,0;.519,3.7473,0;1.519,3.7422,0;1.5139,2.7422,0;.5139,2.7473,0;1.5241,4.7422,0;.5241,4.7473,0;1.505,.9922,0;
Duplicates	CHEMBL5194962_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194962_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194962_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194962_p7.sdf