CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198626_p0 (2541553)

Formula C₂₉H₂₄F₅N₃O₂S

MW 573.59

InChIKey YLCHHIBYLJZXRE-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.16

logP 7.9873

PSA 78.62

MR 148.378

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.77729

PM7_Total_Energy_ev -7536.7709

PM7_Electronic_Energy_ev -68364.71912

PM7_Dipole_Debye 4.85899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 482.5

PM7_COSMO_Volue_cubic_ang 638.52

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 2.971057320892601

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

SMILES c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(F)F)F)Oc5ccc(cc5F)OC6CN(C6)CCCF

Canonical_SMILES FCCCN1CC(C1)Oc1ccc(c(c1)F)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F

InChI 1/C29H24F5N3O2S/c1-29(33,34)22-11-16(31)3-5-19(22)28-26(20-6-7-24-21(13-35-36-24)27(20)40-28)39-25-8-4-17(12-23(25)32)38-18-14-37(15-18)10-2-9-30/h3-8,11-13,18H,2,9-10,14-15H2,1H3,(H,35,36)/f/h36H

InChI_3D 1S/C29H24F5N3O2S/c1-29(33,34)22-11-16(31)3-5-19(22)28-26(20-6-7-24-21(13-35-36-24)27(20)40-28)39-25-8-4-17(12-23(25)32)38-18-14-37(15-18)10-2-9-30/h3-8,11-13,18H,2,9-10,14-15H2,1H3,(H,35,36)

AuxInfo 1/1/N:25,26,6,4,2,1,3,5,28,27,7,8,9,22,23,18,15,24,12,10,11,13,19,14,16,17,20,21,29,37,35,36,38,39,30,31,32,34,33,40/E:(14,15)(33,34)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;d2;;;;s1;s9;s2;s7d12;s3d11;s4d8;s5;s10;s6d7;s8d16;d10s11;s12d17;;;s22s23;;;s26;s26;s13s25;d9;s14s30;s22s23s27;s16s17;s15s24;s18;s19;s28;s29;s29;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-1.3995,5.5193,0;-1.6027,4.5401,0;-3.2464,-.8907,0;-2.3717,-2.3891,0;.3004,5.1716,0;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;-.4518,5.8384,0;-.8505,3.8733,0;.0999,.9951,0;-3.2475,-1.8959,0;.1048,4.1857,0;1.5812,.3442,0;;-1.7513,8.1429,0;-.3399,8.2299,0;-1.0021,7.4807,0;.2347,-2.8714,0;-1.2121,10.8884,0;-1.1506,9.8902,0;-1.2736,11.8865,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;-1.0891,8.8921,0;-1.2062,2.1598,0;-.2529,6.8184,0;-4.1111,-2.4001,0;.8531,3.5223,0;-1.3351,12.8846,0;-.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;-1.7737,5.851,0;-2.0773,4.3826,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;.7743,5.3312,0;3.1601,-.9039,0;-2.0825,7.7683,0;-2.1259,8.4741,0;-.0088,8.6045,0;.0347,7.8988,0;-1.3333,7.1061,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;-.7131,10.9191,0;-1.7112,10.8576,0;-.6516,9.921,0;-1.6497,9.8595,0;-1.7727,11.8557,0;-.7746,11.9172,0;4.4515,1.3327,0;

Duplicates CHEMBL5198626_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198626_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198626_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198626_p0.sdf

Formula	C₂₉H₂₄F₅N₃O₂S
MW	573.59
InChIKey	YLCHHIBYLJZXRE-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.16
logP	7.9873
PSA	78.62
MR	148.378
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.77729
PM7_Total_Energy_ev	-7536.7709
PM7_Electronic_Energy_ev	-68364.71912
PM7_Dipole_Debye	4.85899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	482.5
PM7_COSMO_Volue_cubic_ang	638.52
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	2.971057320892601
OPENEYE_Name	2-[2-(1,1-difluoroethyl)-4-fluoro-phenyl]-3-[2-fluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-phenoxy]-6~{H}-thieno[2,3-e]indazole
SMILES	c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(F)F)F)Oc5ccc(cc5F)OC6CN(C6)CCCF
Canonical_SMILES	FCCCN1CC(C1)Oc1ccc(c(c1)F)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F
InChI	1/C29H24F5N3O2S/c1-29(33,34)22-11-16(31)3-5-19(22)28-26(20-6-7-24-21(13-35-36-24)27(20)40-28)39-25-8-4-17(12-23(25)32)38-18-14-37(15-18)10-2-9-30/h3-8,11-13,18H,2,9-10,14-15H2,1H3,(H,35,36)/f/h36H
InChI_3D	1S/C29H24F5N3O2S/c1-29(33,34)22-11-16(31)3-5-19(22)28-26(20-6-7-24-21(13-35-36-24)27(20)40-28)39-25-8-4-17(12-23(25)32)38-18-14-37(15-18)10-2-9-30/h3-8,11-13,18H,2,9-10,14-15H2,1H3,(H,35,36)
AuxInfo	1/1/N:25,26,6,4,2,1,3,5,28,27,7,8,9,22,23,18,15,24,12,10,11,13,19,14,16,17,20,21,29,37,35,36,38,39,30,31,32,34,33,40/E:(14,15)(33,34)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;d2;;;;s1;s9;s2;s7d12;s3d11;s4d8;s5;s10;s6d7;s8d16;d10s11;s12d17;;;s22s23;;;s26;s26;s13s25;d9;s14s30;s22s23s27;s16s17;s15s24;s18;s19;s28;s29;s29;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-1.3995,5.5193,0;-1.6027,4.5401,0;-3.2464,-.8907,0;-2.3717,-2.3891,0;.3004,5.1716,0;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;-.4518,5.8384,0;-.8505,3.8733,0;.0999,.9951,0;-3.2475,-1.8959,0;.1048,4.1857,0;1.5812,.3442,0;;-1.7513,8.1429,0;-.3399,8.2299,0;-1.0021,7.4807,0;.2347,-2.8714,0;-1.2121,10.8884,0;-1.1506,9.8902,0;-1.2736,11.8865,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;-1.0891,8.8921,0;-1.2062,2.1598,0;-.2529,6.8184,0;-4.1111,-2.4001,0;.8531,3.5223,0;-1.3351,12.8846,0;-.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;-1.7737,5.851,0;-2.0773,4.3826,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;.7743,5.3312,0;3.1601,-.9039,0;-2.0825,7.7683,0;-2.1259,8.4741,0;-.0088,8.6045,0;.0347,7.8988,0;-1.3333,7.1061,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;-.7131,10.9191,0;-1.7112,10.8576,0;-.6516,9.921,0;-1.6497,9.8595,0;-1.7727,11.8557,0;-.7746,11.9172,0;4.4515,1.3327,0;
Duplicates	CHEMBL5198626_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198626_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198626_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198626_p0.sdf