CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198988 (2541942)

Formula C₂₉H₂₅F₄N₃O₃S₂

MW 603.65

InChIKey FBMTXRUJVBZHRY-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6

logP 8.1814

PSA 111.91

MR 155.022

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.56882

PM7_Total_Energy_ev -7557.0052

PM7_Electronic_Energy_ev -66786.91168

PM7_Dipole_Debye 4.30288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 539.05

PM7_COSMO_Volue_cubic_ang 645.08

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 3.1559843546284223

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

SMILES c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(F)F)F)Oc5ccc(cc5)S(=O)(=O)CCN6CC(C6)CF

Canonical_SMILES FCC1CN(C1)CCS(=O)(=O)c1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F

InChI 1/C29H25F4N3O3S2/c1-29(32,33)24-12-18(31)2-7-21(24)28-26(22-8-9-25-23(14-34-35-25)27(22)40-28)39-19-3-5-20(6-4-19)41(37,38)11-10-36-15-17(13-30)16-36/h2-9,12,14,17H,10-11,13,15-16H2,1H3,(H,34,35)/f/h35H

InChI_3D 1S/C29H25F4N3O3S2/c1-29(32,33)24-12-18(31)2-7-21(24)28-26(22-8-9-25-23(14-34-35-25)27(22)40-28)39-19-3-5-20(6-4-19)41(37,38)11-10-36-15-17(13-30)16-36/h2-9,12,14,17H,10-11,13,15-16H2,1H3,(H,34,35)

AuxInfo 1/1/N:25,6,4,5,7,8,2,1,3,27,28,9,26,10,22,23,24,18,16,20,13,11,12,14,15,17,19,21,29,37,36,38,39,30,31,32,33,34,35,40,41/E:(3,4)(5,6)(15,16)(32,33)(37,38)/F:m/E:m/CRV:41.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4;s5;;;s1;s10;s2;s9d13;s3d12;s4d5;s11;s6d9;d11s12;s7d8;s13d17;;;s22s23;;s24;;s27;s14s25;d10;s15s30;s22s23s27;;;s16s17;s18;s26;s29;s29;s19s21;s20s28d33d34;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;/rC:1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-1.0391,4.0376,0;.6597,3.685,0;-3.2464,-.8907,0;-.8348,5.0218,0;.864,4.6692,0;-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;-.2908,3.3741,0;.0999,.9951,0;-3.2475,-1.8959,0;1.5812,.3442,0;.1178,5.3426,0;;3.2769,8.4729,0;2.9896,7.0883,0;3.8255,7.6369,0;.2347,-2.8714,0;4.7857,6.1738,0;.7275,8.28,0;.5243,7.3009,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;2.441,7.9243,0;-.6581,6.525,0;1.3002,6.1185,0;-.6464,1.6607,0;-4.1111,-2.4001,0;5.3343,5.3378,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;.321,6.3217,0;1.3344,2.5151,0;-2.38,.1161,0;2.8429,2.5145,0;-1.5136,3.8801,0;1.0324,3.3516,0;-3.6799,-.6415,0;-1.2089,5.3535,0;1.3393,4.8246,0;-2.3678,-2.8891,0;3.1601,-.9039,0;3.695,8.7472,0;3.0026,8.891,0;2.5715,6.814,0;3.2639,6.6703,0;4.2436,7.9113,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;5.2037,6.4482,0;4.3676,5.8995,0;.8291,8.7696,0;.2379,8.3816,0;1.0138,7.1992,0;.0347,7.4025,0;4.4515,1.3327,0;

Duplicates CHEMBL5198988

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198988.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198988.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198988.sdf

Formula	C₂₉H₂₅F₄N₃O₃S₂
MW	603.65
InChIKey	FBMTXRUJVBZHRY-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6
logP	8.1814
PSA	111.91
MR	155.022
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.56882
PM7_Total_Energy_ev	-7557.0052
PM7_Electronic_Energy_ev	-66786.91168
PM7_Dipole_Debye	4.30288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	539.05
PM7_COSMO_Volue_cubic_ang	645.08
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	3.1559843546284223
OPENEYE_Name	2-[2-(1,1-difluoroethyl)-4-fluoro-phenyl]-3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethylsulfonyl]phenoxy]-6~{H}-thieno[2,3-e]indazole
SMILES	c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(F)F)F)Oc5ccc(cc5)S(=O)(=O)CCN6CC(C6)CF
Canonical_SMILES	FCC1CN(C1)CCS(=O)(=O)c1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)F
InChI	1/C29H25F4N3O3S2/c1-29(32,33)24-12-18(31)2-7-21(24)28-26(22-8-9-25-23(14-34-35-25)27(22)40-28)39-19-3-5-20(6-4-19)41(37,38)11-10-36-15-17(13-30)16-36/h2-9,12,14,17H,10-11,13,15-16H2,1H3,(H,34,35)/f/h35H
InChI_3D	1S/C29H25F4N3O3S2/c1-29(32,33)24-12-18(31)2-7-21(24)28-26(22-8-9-25-23(14-34-35-25)27(22)40-28)39-19-3-5-20(6-4-19)41(37,38)11-10-36-15-17(13-30)16-36/h2-9,12,14,17H,10-11,13,15-16H2,1H3,(H,34,35)
AuxInfo	1/1/N:25,6,4,5,7,8,2,1,3,27,28,9,26,10,22,23,24,18,16,20,13,11,12,14,15,17,19,21,29,37,36,38,39,30,31,32,33,34,35,40,41/E:(3,4)(5,6)(15,16)(32,33)(37,38)/F:m/E:m/CRV:41.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4;s5;;;s1;s10;s2;s9d13;s3d12;s4d5;s11;s6d9;d11s12;s7d8;s13d17;;;s22s23;;s24;;s27;s14s25;d10;s15s30;s22s23s27;;;s16s17;s18;s26;s29;s29;s19s21;s20s28d33d34;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;/rC:1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-1.0391,4.0376,0;.6597,3.685,0;-3.2464,-.8907,0;-.8348,5.0218,0;.864,4.6692,0;-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;-.2908,3.3741,0;.0999,.9951,0;-3.2475,-1.8959,0;1.5812,.3442,0;.1178,5.3426,0;;3.2769,8.4729,0;2.9896,7.0883,0;3.8255,7.6369,0;.2347,-2.8714,0;4.7857,6.1738,0;.7275,8.28,0;.5243,7.3009,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;2.441,7.9243,0;-.6581,6.525,0;1.3002,6.1185,0;-.6464,1.6607,0;-4.1111,-2.4001,0;5.3343,5.3378,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;.321,6.3217,0;1.3344,2.5151,0;-2.38,.1161,0;2.8429,2.5145,0;-1.5136,3.8801,0;1.0324,3.3516,0;-3.6799,-.6415,0;-1.2089,5.3535,0;1.3393,4.8246,0;-2.3678,-2.8891,0;3.1601,-.9039,0;3.695,8.7472,0;3.0026,8.891,0;2.5715,6.814,0;3.2639,6.6703,0;4.2436,7.9113,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;5.2037,6.4482,0;4.3676,5.8995,0;.8291,8.7696,0;.2379,8.3816,0;1.0138,7.1992,0;.0347,7.4025,0;4.4515,1.3327,0;
Duplicates	CHEMBL5198988
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198988.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198988.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198988.sdf