CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185525_p7 (2527312)

Formula C₂₉H₂₈ClFN₃O₂S

MW 537.07

InChIKey UXSLHDWSKVIAEO-IFMKNRQZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.57

logP 7.9393

PSA 79.82

MR 154.608

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.39422

PM7_Total_Energy_ev -5988.61111

PM7_Electronic_Energy_ev -57265.04793

PM7_Dipole_Debye 27.05423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.022

PM7_LUMO_Energy_ev -4.093

PM7_COSMO_Area_square_ang 477.24

PM7_COSMO_Volue_cubic_ang 630.42

PM7_Electron_Affinity_ev 4.093

PM7_Ionization_Energy_ev 10.022

PM7_Energy_Gap_ev 5.929

PM7_Global_Hardness_ev 2.9645

PM7_Global_Softness_ev 0.33732501264968795

PM7_Chemical_Potential_ev -7.0575

PM7_Electronigativity_ev 7.0575

PM7_Back_Donation_Energy_ev -0.741125

PM7_Electrophilicity_ev 8.40079376792039

OPENEYE_Name 2-(4-chloro-2,6-dimethyl-phenyl)-3-[4-[2-[3-(fluoromethyl)azetidin-1-ium-1-yl]ethoxy]phenoxy]-6~{H}-thieno[2,3-e]indazole

SMILES c1cc2c(cn[nH]2)c3c1c(c(s3)c4c(cc(cc4C)Cl)C)Oc5ccc(cc5)OCC[NH+]6CC(C6)CF

Canonical_SMILES FC[C@@H]1C[N@@H+](C1)CCOc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1c(C)cc(cc1C)Cl

InChI 1/C29H27ClFN3O2S/c1-17-11-20(30)12-18(2)26(17)29-27(23-7-8-25-24(14-32-33-25)28(23)37-29)36-22-5-3-21(4-6-22)35-10-9-34-15-19(13-31)16-34/h3-8,11-12,14,19H,9-10,13,15-16H2,1-2H3,(H,32,33)/p+1/fC29H28ClFN3O2S/h33-34H/q+1

InChI_3D 1S/C29H27ClFN3O2S/c1-17-11-20(30)12-18(2)26(17)29-27(23-7-8-25-24(14-32-33-25)28(23)37-29)36-22-5-3-21(4-6-22)35-10-9-34-15-19(13-31)16-34/h3-8,11-12,14,19H,9-10,13,15-16H2,1-2H3,(H,32,33)/p+1

AuxInfo 1/1/N:25,26,5,6,3,4,1,2,28,29,7,8,27,9,22,23,13,14,24,20,17,16,10,11,15,12,18,19,21,37,35,30,31,32,34,33,36/E:(1,2)(3,4)(5,6)(11,12)(15,16)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1;s9;;d7s12;s8d12;s2d11;s3d4;s5d6;s10;d10s11;s7d8;s12d18;;;s22s23;s13;s14;s24;;s28;d9;s15s30;s22s23s28;s16s18;s17s29;s27;s19s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;/rC:1.584,2.0818,0;2.5923,2.0818,0;.1,4.1841,0;-1.5988,4.5367,0;.3043,5.1684,0;-1.3945,5.521,0;-2.3717,-2.3891,0;-3.2464,-.8907,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-1.5113,-.8823,0;-1.5036,-1.8823,0;-2.3783,-.3839,0;3.0937,1.2078,0;-.8505,3.8733,0;-.442,5.8418,0;.0999,.9951,0;1.5812,.3442,0;-3.2475,-1.8959,0;;3.0086,8.9462,0;4.2716,8.3103,0;3.9581,9.2598,0;-.6344,-2.3769,0;-2.3817,.6161,0;5.6198,9.8085,0;1.6604,7.448,0;.7108,7.1345,0;4.1854,-.0047,0;4.0799,.9981,0;3.3222,7.9968,0;-1.2062,2.1598,0;-.2387,6.8209,0;6.5694,10.1221,0;.9156,-.4022,0;-4.1111,-2.4,0;1.3344,2.5151,0;2.8429,2.5145,0;.4727,3.8508,0;-2.0734,4.3793,0;.7795,5.3237,0;-1.7687,5.8526,0;-2.3678,-2.8891,0;-3.6799,-.6415,0;3.1601,-.9039,0;2.8518,9.421,0;2.5338,8.7895,0;4.4284,7.8355,0;4.7464,8.4671,0;3.8013,9.7346,0;-.3872,-1.9423,0;-.1999,-2.6241,0;-.8817,-2.8114,0;-2.8817,.6144,0;-1.8817,.6177,0;-2.3834,1.116,0;5.4631,10.2833,0;5.7766,9.3337,0;1.8172,6.9732,0;1.5036,7.9228,0;.5541,7.6092,0;.8676,6.6597,0;4.4515,1.3327,0;3.4789,7.522,0;

Duplicates CHEMBL5185525_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185525_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185525_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185525_p7.sdf

Formula	C₂₉H₂₈ClFN₃O₂S
MW	537.07
InChIKey	UXSLHDWSKVIAEO-IFMKNRQZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.57
logP	7.9393
PSA	79.82
MR	154.608
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.39422
PM7_Total_Energy_ev	-5988.61111
PM7_Electronic_Energy_ev	-57265.04793
PM7_Dipole_Debye	27.05423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.022
PM7_LUMO_Energy_ev	-4.093
PM7_COSMO_Area_square_ang	477.24
PM7_COSMO_Volue_cubic_ang	630.42
PM7_Electron_Affinity_ev	4.093
PM7_Ionization_Energy_ev	10.022
PM7_Energy_Gap_ev	5.929
PM7_Global_Hardness_ev	2.9645
PM7_Global_Softness_ev	0.33732501264968795
PM7_Chemical_Potential_ev	-7.0575
PM7_Electronigativity_ev	7.0575
PM7_Back_Donation_Energy_ev	-0.741125
PM7_Electrophilicity_ev	8.40079376792039
OPENEYE_Name	2-(4-chloro-2,6-dimethyl-phenyl)-3-[4-[2-[3-(fluoromethyl)azetidin-1-ium-1-yl]ethoxy]phenoxy]-6~{H}-thieno[2,3-e]indazole
SMILES	c1cc2c(cn[nH]2)c3c1c(c(s3)c4c(cc(cc4C)Cl)C)Oc5ccc(cc5)OCC[NH+]6CC(C6)CF
Canonical_SMILES	FC[C@@H]1C[N@@H+](C1)CCOc1ccc(cc1)Oc1c(sc2c1ccc1c2cn[nH]1)c1c(C)cc(cc1C)Cl
InChI	1/C29H27ClFN3O2S/c1-17-11-20(30)12-18(2)26(17)29-27(23-7-8-25-24(14-32-33-25)28(23)37-29)36-22-5-3-21(4-6-22)35-10-9-34-15-19(13-31)16-34/h3-8,11-12,14,19H,9-10,13,15-16H2,1-2H3,(H,32,33)/p+1/fC29H28ClFN3O2S/h33-34H/q+1
InChI_3D	1S/C29H27ClFN3O2S/c1-17-11-20(30)12-18(2)26(17)29-27(23-7-8-25-24(14-32-33-25)28(23)37-29)36-22-5-3-21(4-6-22)35-10-9-34-15-19(13-31)16-34/h3-8,11-12,14,19H,9-10,13,15-16H2,1-2H3,(H,32,33)/p+1
AuxInfo	1/1/N:25,26,5,6,3,4,1,2,28,29,7,8,27,9,22,23,13,14,24,20,17,16,10,11,15,12,18,19,21,37,35,30,31,32,34,33,36/E:(1,2)(3,4)(5,6)(11,12)(15,16)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1;s9;;d7s12;s8d12;s2d11;s3d4;s5d6;s10;d10s11;s7d8;s12d18;;;s22s23;s13;s14;s24;;s28;d9;s15s30;s22s23s28;s16s18;s17s29;s27;s19s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s31;s32;/rC:1.584,2.0818,0;2.5923,2.0818,0;.1,4.1841,0;-1.5988,4.5367,0;.3043,5.1684,0;-1.3945,5.521,0;-2.3717,-2.3891,0;-3.2464,-.8907,0;3.2641,-.4148,0;1.077,1.2078,0;2.5895,.3345,0;-1.5113,-.8823,0;-1.5036,-1.8823,0;-2.3783,-.3839,0;3.0937,1.2078,0;-.8505,3.8733,0;-.442,5.8418,0;.0999,.9951,0;1.5812,.3442,0;-3.2475,-1.8959,0;;3.0086,8.9462,0;4.2716,8.3103,0;3.9581,9.2598,0;-.6344,-2.3769,0;-2.3817,.6161,0;5.6198,9.8085,0;1.6604,7.448,0;.7108,7.1345,0;4.1854,-.0047,0;4.0799,.9981,0;3.3222,7.9968,0;-1.2062,2.1598,0;-.2387,6.8209,0;6.5694,10.1221,0;.9156,-.4022,0;-4.1111,-2.4,0;1.3344,2.5151,0;2.8429,2.5145,0;.4727,3.8508,0;-2.0734,4.3793,0;.7795,5.3237,0;-1.7687,5.8526,0;-2.3678,-2.8891,0;-3.6799,-.6415,0;3.1601,-.9039,0;2.8518,9.421,0;2.5338,8.7895,0;4.4284,7.8355,0;4.7464,8.4671,0;3.8013,9.7346,0;-.3872,-1.9423,0;-.1999,-2.6241,0;-.8817,-2.8114,0;-2.8817,.6144,0;-1.8817,.6177,0;-2.3834,1.116,0;5.4631,10.2833,0;5.7766,9.3337,0;1.8172,6.9732,0;1.5036,7.9228,0;.5541,7.6092,0;.8676,6.6597,0;4.4515,1.3327,0;3.4789,7.522,0;
Duplicates	CHEMBL5185525_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185525_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185525_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185525_p7.sdf