CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194464 (2537076)

Formula C₂₉H₂₅ClF₃N₃O₃S₂

MW 620.11

InChIKey PTSXSGYVKJLZQP-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 4

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 6.76

logP 8.8382

PSA 111.91

MR 160.074

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.51786

PM7_Total_Energy_ev -7358.32947

PM7_Electronic_Energy_ev -69831.24015

PM7_Dipole_Debye 3.53307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 503.38

PM7_COSMO_Volue_cubic_ang 675.94

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 3.2539523560209425

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

SMILES c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(F)F)Cl)Oc5ccc(cc5)S(=O)(=O)C6CN(C6)CCCF

Canonical_SMILES FCCCN1CC(C1)S(=O)(=O)c1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)Cl

InChI 1/C29H25ClF3N3O3S2/c1-29(32,33)24-13-17(30)3-8-21(24)28-26(22-9-10-25-23(14-34-35-25)27(22)40-28)39-18-4-6-19(7-5-18)41(37,38)20-15-36(16-20)12-2-11-31/h3-10,13-14,20H,2,11-12,15-16H2,1H3,(H,34,35)/f/h35H

InChI_3D 1S/C29H25ClF3N3O3S2/c1-29(32,33)24-13-17(30)3-8-21(24)28-26(22-9-10-25-23(14-34-35-25)27(22)40-28)39-18-4-6-19(7-5-18)41(37,38)20-15-36(16-20)12-2-11-31/h3-10,13-14,20H,2,11-12,15-16H2,1H3,(H,34,35)

AuxInfo 1/1/N:25,26,8,4,5,6,7,2,1,3,28,27,9,10,22,23,20,16,19,24,13,11,12,14,15,17,18,21,29,41,36,37,38,30,31,32,33,34,35,39,40/E:(4,5)(6,7)(15,16)(32,33)(37,38)/F:m/E:m/CRV:41.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s10;s2;s9d13;s3d12;s4d5;s11;d11s12;s6d7;s8d9;s13d17;;;s22s23;;;s26;s26;s14s25;d10;s15s30;s22s23s27;;;s16s17;s28;s29;s29;s18s21;s19s24d33d34;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;/rC:1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-1.7512,3.8024,0;-.0525,3.4498,0;-1.547,4.7866,0;.1518,4.434,0;-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;-1.003,3.139,0;.0999,.9951,0;1.5812,.3442,0;-.5944,5.1074,0;-3.2475,-1.8959,0;;.1677,8.7791,0;.9436,7.5968,0;-.0355,7.8,0;.2347,-2.8714,0;2.8189,9.6732,0;1.9828,9.1245,0;3.6549,10.2218,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;1.1468,8.5759,0;-1.3703,6.2898,0;.588,5.8833,0;-1.2062,2.1598,0;4.491,10.7704,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;-.3912,6.0866,0;-4.1111,-2.4001,0;1.3344,2.5151,0;-2.38,.1161,0;2.8429,2.5145,0;-2.2258,3.6449,0;.3202,3.1165,0;-1.9211,5.1183,0;.6271,4.5894,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;3.1601,-.9039,0;-.3218,8.8807,0;.2693,9.2686,0;1.4331,7.4952,0;.8419,7.1073,0;-.5251,7.9016,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;2.5446,10.0912,0;3.0932,9.2551,0;2.2571,8.7065,0;1.7085,9.5425,0;3.9293,9.8038,0;3.3806,10.6398,0;4.4515,1.3327,0;

Duplicates CHEMBL5194464

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194464.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194464.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194464.sdf

Formula	C₂₉H₂₅ClF₃N₃O₃S₂
MW	620.11
InChIKey	PTSXSGYVKJLZQP-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	4
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	6.76
logP	8.8382
PSA	111.91
MR	160.074
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.51786
PM7_Total_Energy_ev	-7358.32947
PM7_Electronic_Energy_ev	-69831.24015
PM7_Dipole_Debye	3.53307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	503.38
PM7_COSMO_Volue_cubic_ang	675.94
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	3.2539523560209425
OPENEYE_Name	2-[4-chloro-2-(1,1-difluoroethyl)phenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]sulfonylphenoxy]-6~{H}-thieno[2,3-e]indazole
SMILES	c1cc2c(cn[nH]2)c3c1c(c(s3)c4ccc(cc4C(C)(F)F)Cl)Oc5ccc(cc5)S(=O)(=O)C6CN(C6)CCCF
Canonical_SMILES	FCCCN1CC(C1)S(=O)(=O)c1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)Cl
InChI	1/C29H25ClF3N3O3S2/c1-29(32,33)24-13-17(30)3-8-21(24)28-26(22-9-10-25-23(14-34-35-25)27(22)40-28)39-18-4-6-19(7-5-18)41(37,38)20-15-36(16-20)12-2-11-31/h3-10,13-14,20H,2,11-12,15-16H2,1H3,(H,34,35)/f/h35H
InChI_3D	1S/C29H25ClF3N3O3S2/c1-29(32,33)24-13-17(30)3-8-21(24)28-26(22-9-10-25-23(14-34-35-25)27(22)40-28)39-18-4-6-19(7-5-18)41(37,38)20-15-36(16-20)12-2-11-31/h3-10,13-14,20H,2,11-12,15-16H2,1H3,(H,34,35)
AuxInfo	1/1/N:25,26,8,4,5,6,7,2,1,3,28,27,9,10,22,23,20,16,19,24,13,11,12,14,15,17,18,21,29,41,36,37,38,30,31,32,33,34,35,39,40/E:(4,5)(6,7)(15,16)(32,33)(37,38)/F:m/E:m/CRV:41.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s10;s2;s9d13;s3d12;s4d5;s11;d11s12;s6d7;s8d9;s13d17;;;s22s23;;;s26;s26;s14s25;d10;s15s30;s22s23s27;;;s16s17;s28;s29;s29;s18s21;s19s24d33d34;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;/rC:1.584,2.0818,0;-2.3783,-.3839,0;2.5923,2.0818,0;-1.7512,3.8024,0;-.0525,3.4498,0;-1.547,4.7866,0;.1518,4.434,0;-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;-1.003,3.139,0;.0999,.9951,0;1.5812,.3442,0;-.5944,5.1074,0;-3.2475,-1.8959,0;;.1677,8.7791,0;.9436,7.5968,0;-.0355,7.8,0;.2347,-2.8714,0;2.8189,9.6732,0;1.9828,9.1245,0;3.6549,10.2218,0;-.6344,-2.3769,0;4.1854,-.0047,0;4.0799,.9981,0;1.1468,8.5759,0;-1.3703,6.2898,0;.588,5.8833,0;-1.2062,2.1598,0;4.491,10.7704,0;-.1399,-1.5077,0;-1.129,-3.246,0;.9156,-.4022,0;-.3912,6.0866,0;-4.1111,-2.4001,0;1.3344,2.5151,0;-2.38,.1161,0;2.8429,2.5145,0;-2.2258,3.6449,0;.3202,3.1165,0;-1.9211,5.1183,0;.6271,4.5894,0;-3.6799,-.6415,0;-2.3678,-2.8891,0;3.1601,-.9039,0;-.3218,8.8807,0;.2693,9.2686,0;1.4331,7.4952,0;.8419,7.1073,0;-.5251,7.9016,0;.482,-2.4368,0;-.0126,-3.306,0;.6693,-3.1187,0;2.5446,10.0912,0;3.0932,9.2551,0;2.2571,8.7065,0;1.7085,9.5425,0;3.9293,9.8038,0;3.3806,10.6398,0;4.4515,1.3327,0;
Duplicates	CHEMBL5194464
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194464.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194464.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194464.sdf