CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196349_p7 (2539125)

Formula C₃₀H₂₆ClF₂N₄O₂S

MW 580.07

InChIKey YSQRHQBNGZIKIV-JTWBASJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.17

logP 8.52088

PSA 103.61

MR 158.939

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.77746

PM7_Total_Energy_ev -6735.8471

PM7_Electronic_Energy_ev -65506.43464

PM7_Dipole_Debye 25.36524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.323

PM7_LUMO_Energy_ev -4.206

PM7_COSMO_Area_square_ang 497.54

PM7_COSMO_Volue_cubic_ang 667

PM7_Electron_Affinity_ev 4.206

PM7_Ionization_Energy_ev 10.323

PM7_Energy_Gap_ev 6.117

PM7_Global_Hardness_ev 3.0585

PM7_Global_Softness_ev 0.3269576589831617

PM7_Chemical_Potential_ev -7.2645

PM7_Electronigativity_ev 7.2645

PM7_Back_Donation_Energy_ev -0.764625

PM7_Electrophilicity_ev 8.627261770475723

OPENEYE_Name 4-[3-[4-[[2-[4-chloro-2-(1,1-difluoroethyl)phenyl]-6~{H}-thieno[2,3-e]indazol-3-yl]oxy]phenoxy]azetidin-1-ium-1-yl]butanenitrile

SMILES C(#N)CCC[NH+]1CC(C1)Oc2ccc(cc2)Oc3c4ccc5c(c4sc3c6ccc(cc6C(C)(F)F)Cl)cn[nH]5

Canonical_SMILES N#CCCC[N@@H+]1C[C@@H](C1)Oc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)Cl

InChI 1/C30H25ClF2N4O2S/c1-30(32,33)25-14-18(31)4-9-22(25)29-27(23-10-11-26-24(15-35-36-26)28(23)40-29)39-20-7-5-19(6-8-20)38-21-16-37(17-21)13-3-2-12-34/h4-11,14-15,21H,2-3,13,16-17H2,1H3,(H,35,36)/p+1/fC30H26ClF2N4O2S/h36-37H/q+1

InChI_3D 1S/C30H25ClF2N4O2S/c1-30(32,33)25-14-18(31)4-9-22(25)29-27(23-10-11-26-24(15-35-36-26)28(23)40-29)39-20-7-5-19(6-8-20)38-21-16-37(17-21)13-3-2-12-34/h4-11,14-15,21H,2-3,13,16-17H2,1H3,(H,35,36)/p+1

AuxInfo 1/1/N:26,27,28,9,7,8,5,6,3,2,4,1,29,10,11,23,24,21,18,17,25,14,12,13,15,16,19,20,22,30,40,37,38,31,32,33,34,36,35,39/E:(5,6)(7,8)(16,17)(32,33)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;;d5;s6;d3;;;s2;s11;s3;s10d14;s4d13;s5d6;s7d8;s12;d12s13;s9d10;s14d19;;;s23s24;;s1;s27;s28;s15s26;t1;d11;s16s32;s23s24s29;s17s19;s18s25;s30;s30;s20s22;s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:5.7048,9.1526,0;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;-.5944,5.1074,0;.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;4.7552,8.839,0;3.8057,8.5254,0;2.8561,8.2119,0;-.6344,-2.3769,0;6.6544,9.4661,0;4.1854,-.0047,0;4.0799,.9981,0;1.1944,7.6631,0;-1.2062,2.1598,0;-.3912,6.0866,0;-.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;-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;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;4.5985,9.3138,0;4.912,8.3642,0;3.6489,9.0002,0;3.9625,8.0506,0;2.6993,8.6867,0;3.0129,7.7371,0;4.4515,1.3327,0;1.0376,8.1379,0;

Duplicates CHEMBL5196349_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196349_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196349_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196349_p7.sdf

Formula	C₃₀H₂₆ClF₂N₄O₂S
MW	580.07
InChIKey	YSQRHQBNGZIKIV-JTWBASJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.17
logP	8.52088
PSA	103.61
MR	158.939
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.77746
PM7_Total_Energy_ev	-6735.8471
PM7_Electronic_Energy_ev	-65506.43464
PM7_Dipole_Debye	25.36524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.323
PM7_LUMO_Energy_ev	-4.206
PM7_COSMO_Area_square_ang	497.54
PM7_COSMO_Volue_cubic_ang	667
PM7_Electron_Affinity_ev	4.206
PM7_Ionization_Energy_ev	10.323
PM7_Energy_Gap_ev	6.117
PM7_Global_Hardness_ev	3.0585
PM7_Global_Softness_ev	0.3269576589831617
PM7_Chemical_Potential_ev	-7.2645
PM7_Electronigativity_ev	7.2645
PM7_Back_Donation_Energy_ev	-0.764625
PM7_Electrophilicity_ev	8.627261770475723
OPENEYE_Name	4-[3-[4-[[2-[4-chloro-2-(1,1-difluoroethyl)phenyl]-6~{H}-thieno[2,3-e]indazol-3-yl]oxy]phenoxy]azetidin-1-ium-1-yl]butanenitrile
SMILES	C(#N)CCC[NH+]1CC(C1)Oc2ccc(cc2)Oc3c4ccc5c(c4sc3c6ccc(cc6C(C)(F)F)Cl)cn[nH]5
Canonical_SMILES	N#CCCC[N@@H+]1C[C@@H](C1)Oc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1ccc(cc1C(F)(F)C)Cl
InChI	1/C30H25ClF2N4O2S/c1-30(32,33)25-14-18(31)4-9-22(25)29-27(23-10-11-26-24(15-35-36-26)28(23)40-29)39-20-7-5-19(6-8-20)38-21-16-37(17-21)13-3-2-12-34/h4-11,14-15,21H,2-3,13,16-17H2,1H3,(H,35,36)/p+1/fC30H26ClF2N4O2S/h36-37H/q+1
InChI_3D	1S/C30H25ClF2N4O2S/c1-30(32,33)25-14-18(31)4-9-22(25)29-27(23-10-11-26-24(15-35-36-26)28(23)40-29)39-20-7-5-19(6-8-20)38-21-16-37(17-21)13-3-2-12-34/h4-11,14-15,21H,2-3,13,16-17H2,1H3,(H,35,36)/p+1
AuxInfo	1/1/N:26,27,28,9,7,8,5,6,3,2,4,1,29,10,11,23,24,21,18,17,25,14,12,13,15,16,19,20,22,30,40,37,38,31,32,33,34,36,35,39/E:(5,6)(7,8)(16,17)(32,33)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFFSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;;d5;s6;d3;;;s2;s11;s3;s10d14;s4d13;s5d6;s7d8;s12;d12s13;s9d10;s14d19;;;s23s24;;s1;s27;s28;s15s26;t1;d11;s16s32;s23s24s29;s17s19;s18s25;s30;s30;s20s22;s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:5.7048,9.1526,0;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;-.5944,5.1074,0;.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;4.7552,8.839,0;3.8057,8.5254,0;2.8561,8.2119,0;-.6344,-2.3769,0;6.6544,9.4661,0;4.1854,-.0047,0;4.0799,.9981,0;1.1944,7.6631,0;-1.2062,2.1598,0;-.3912,6.0866,0;-.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;-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;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;4.5985,9.3138,0;4.912,8.3642,0;3.6489,9.0002,0;3.9625,8.0506,0;2.6993,8.6867,0;3.0129,7.7371,0;4.4515,1.3327,0;1.0376,8.1379,0;
Duplicates	CHEMBL5196349_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196349_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196349_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196349_p7.sdf