CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192164 (2534530)

Formula C₃₁H₂₈Cl₂N₂O₁₁S

MW 707.54

InChIKey ZRSMZRLMOCTOKC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.3

logP 4.9974

PSA 187.76

MR 169.867

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.15667

PM7_Total_Energy_ev -8516.61519

PM7_Electronic_Energy_ev -88755.13452

PM7_Dipole_Debye 8.35193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -1.439

PM7_COSMO_Area_square_ang 613.76

PM7_COSMO_Volue_cubic_ang 774.06

PM7_Electron_Affinity_ev 1.439

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 3.5643735262230654

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-[5,6-dichloro-2-[(2-oxochromen-3-yl)methylsulfanyl]benzimidazol-1-yl]tetrahydropyran-2-yl]methyl acetate

SMILES c1ccc2c(c1)cc(c(=O)o2)CSc3nc4cc(c(cc4n3C5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Cl)Cl

Canonical_SMILES CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)n1c(SCc2cc3ccccc3oc2=O)nc2c1cc(Cl)c(c2)Cl

InChI 1/C31H28Cl2N2O11S/c1-14(36)41-12-25-26(42-15(2)37)27(43-16(3)38)28(44-17(4)39)29(45-25)35-23-11-21(33)20(32)10-22(23)34-31(35)47-13-19-9-18-7-5-6-8-24(18)46-30(19)40/h5-11,25-29H,12-13H2,1-4H3

InChI_3D 1S/C31H28Cl2N2O11S/c1-14(36)41-12-25-26(42-15(2)37)27(43-16(3)38)28(44-17(4)39)29(45-25)35-23-11-21(33)20(32)10-22(23)34-31(35)47-13-19-9-18-7-5-6-8-24(18)46-30(19)40/h5-11,25-29H,12-13H2,1-4H3/t25-,26-,27+,28-,29-/m1/s1

AuxInfo 1/0/N:29,27,26,28,1,2,3,4,14,5,6,31,30,20,18,17,19,7,15,11,12,8,9,10,24,22,21,23,25,16,13,46,47,32,33,38,36,35,37,34,44,42,41,43,40,39,45/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;d4s7;s5;s6d11;;s7;d14;s15;;;;;;s21;s21;s22;s23;s17;s18;s19;s20;s15;s24;s8d13;s9s13s25;d16;d17;d18;d19;d20;s10s16;s24s25;s17s21;s18s22;s19s23;s20s31;s13s30;s11;s12;s1;s2;s3;s4;s5;s6;s14;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:5.2804,-4.7058,0;6.2861,-4.7085,0;4.7849,-3.8365,0;6.7965,-3.8418,0;.868,-.4979,0;.868,1.5137,0;5.2837,-2.9698,0;1.736,-.0013,0;1.736,1.0058,0;6.2906,-2.9711,0;;0,1.0058,0;3.2858,.5022,0;4.784,-2.1019,0;5.2859,-1.2297,0;6.2929,-1.2311,0;5.2759,5.2939,0;2.1478,6.5393,0;5.7707,1.9585,0;-1.1674,5.1939,0;3.2512,3.9851,0;2.2619,4.1311,0;3.6249,3.0575,0;1.6399,3.3414,0;3.0028,2.2678,0;6.2547,5.4989,0;2.4624,7.4885,0;6.4376,1.2133,0;-1.8321,5.941,0;4.7859,-.3637,0;.4767,4.6489,0;2.6938,-.3126,0;2.6938,1.3168,0;6.7931,-.3652,0;4.609,6.0391,0;1.1684,6.3372,0;6.0826,2.9086,0;-1.4821,4.2447,0;6.7981,-2.1046,0;2.0072,2.4058,0;4.9641,4.3438,0;2.8125,5.7922,0;4.7919,1.7535,0;-.188,5.396,0;4.2858,.5023,0;-.8653,-.5012,0;-.8675,1.5033,0;5.0286,-5.1378,0;6.5337,-5.1429,0;4.2849,-3.8355,0;7.2965,-3.8433,0;.8677,-.9979,0;.868,2.0137,0;4.284,-2.102,0;3.2362,4.4849,0;1.8216,4.368,0;4.0494,3.3216,0;1.2138,3.0798,0;3.4439,2.0322,0;6.1522,5.9883,0;6.3572,5.0095,0;6.7441,5.6014,0;1.9878,7.6458,0;2.937,7.3312,0;2.6197,7.9631,0;6.8102,1.5468,0;6.065,.8799,0;6.771,.8407,0;-2.2057,5.6086,0;-1.4586,6.2733,0;-2.1645,6.3145,0;5.2188,-.1137,0;4.3529,-.6138,0;.1031,4.3165,0;.8502,4.9812,0;

Duplicates CHEMBL5192164

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192164.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192164.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192164.sdf

Formula	C₃₁H₂₈Cl₂N₂O₁₁S
MW	707.54
InChIKey	ZRSMZRLMOCTOKC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.3
logP	4.9974
PSA	187.76
MR	169.867
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.15667
PM7_Total_Energy_ev	-8516.61519
PM7_Electronic_Energy_ev	-88755.13452
PM7_Dipole_Debye	8.35193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-1.439
PM7_COSMO_Area_square_ang	613.76
PM7_COSMO_Volue_cubic_ang	774.06
PM7_Electron_Affinity_ev	1.439
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	3.5643735262230654
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-triacetoxy-6-[5,6-dichloro-2-[(2-oxochromen-3-yl)methylsulfanyl]benzimidazol-1-yl]tetrahydropyran-2-yl]methyl acetate
SMILES	c1ccc2c(c1)cc(c(=O)o2)CSc3nc4cc(c(cc4n3C5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Cl)Cl
Canonical_SMILES	CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)n1c(SCc2cc3ccccc3oc2=O)nc2c1cc(Cl)c(c2)Cl
InChI	1/C31H28Cl2N2O11S/c1-14(36)41-12-25-26(42-15(2)37)27(43-16(3)38)28(44-17(4)39)29(45-25)35-23-11-21(33)20(32)10-22(23)34-31(35)47-13-19-9-18-7-5-6-8-24(18)46-30(19)40/h5-11,25-29H,12-13H2,1-4H3
InChI_3D	1S/C31H28Cl2N2O11S/c1-14(36)41-12-25-26(42-15(2)37)27(43-16(3)38)28(44-17(4)39)29(45-25)35-23-11-21(33)20(32)10-22(23)34-31(35)47-13-19-9-18-7-5-6-8-24(18)46-30(19)40/h5-11,25-29H,12-13H2,1-4H3/t25-,26-,27+,28-,29-/m1/s1
AuxInfo	1/0/N:29,27,26,28,1,2,3,4,14,5,6,31,30,20,18,17,19,7,15,11,12,8,9,10,24,22,21,23,25,16,13,46,47,32,33,38,36,35,37,34,44,42,41,43,40,39,45/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6s8;d4s7;s5;s6d11;;s7;d14;s15;;;;;;s21;s21;s22;s23;s17;s18;s19;s20;s15;s24;s8d13;s9s13s25;d16;d17;d18;d19;d20;s10s16;s24s25;s17s21;s18s22;s19s23;s20s31;s13s30;s11;s12;s1;s2;s3;s4;s5;s6;s14;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:5.2804,-4.7058,0;6.2861,-4.7085,0;4.7849,-3.8365,0;6.7965,-3.8418,0;.868,-.4979,0;.868,1.5137,0;5.2837,-2.9698,0;1.736,-.0013,0;1.736,1.0058,0;6.2906,-2.9711,0;;0,1.0058,0;3.2858,.5022,0;4.784,-2.1019,0;5.2859,-1.2297,0;6.2929,-1.2311,0;5.2759,5.2939,0;2.1478,6.5393,0;5.7707,1.9585,0;-1.1674,5.1939,0;3.2512,3.9851,0;2.2619,4.1311,0;3.6249,3.0575,0;1.6399,3.3414,0;3.0028,2.2678,0;6.2547,5.4989,0;2.4624,7.4885,0;6.4376,1.2133,0;-1.8321,5.941,0;4.7859,-.3637,0;.4767,4.6489,0;2.6938,-.3126,0;2.6938,1.3168,0;6.7931,-.3652,0;4.609,6.0391,0;1.1684,6.3372,0;6.0826,2.9086,0;-1.4821,4.2447,0;6.7981,-2.1046,0;2.0072,2.4058,0;4.9641,4.3438,0;2.8125,5.7922,0;4.7919,1.7535,0;-.188,5.396,0;4.2858,.5023,0;-.8653,-.5012,0;-.8675,1.5033,0;5.0286,-5.1378,0;6.5337,-5.1429,0;4.2849,-3.8355,0;7.2965,-3.8433,0;.8677,-.9979,0;.868,2.0137,0;4.284,-2.102,0;3.2362,4.4849,0;1.8216,4.368,0;4.0494,3.3216,0;1.2138,3.0798,0;3.4439,2.0322,0;6.1522,5.9883,0;6.3572,5.0095,0;6.7441,5.6014,0;1.9878,7.6458,0;2.937,7.3312,0;2.6197,7.9631,0;6.8102,1.5468,0;6.065,.8799,0;6.771,.8407,0;-2.2057,5.6086,0;-1.4586,6.2733,0;-2.1645,6.3145,0;5.2188,-.1137,0;4.3529,-.6138,0;.1031,4.3165,0;.8502,4.9812,0;
Duplicates	CHEMBL5192164
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192164.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192164.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192164.sdf