CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197582 (2540463)

Formula C₃₃H₂₈BrCl₂N₅O₄S₂

MW 773.55

InChIKey VJTVNEDWRINPNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.9

logP 9.0066

PSA 143.77

MR 192.597

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.70443

PM7_Total_Energy_ev -7651.88186

PM7_Electronic_Energy_ev -89122.40383

PM7_Dipole_Debye 8.45581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.84

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 537.65

PM7_COSMO_Volue_cubic_ang 803.03

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 7.84

PM7_Energy_Gap_ev 6.64

PM7_Global_Hardness_ev 3.32

PM7_Global_Softness_ev 0.30120481927710846

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -0.83

PM7_Electrophilicity_ev 3.076867469879518

OPENEYE_Name ethyl 5-acetoxy-6-bromo-2-[[4-(2,6-dichlorophenyl)-5-[(1-methylindol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methyl-indole-3-carboxylate

SMILES c1ccc2c(c1)c(cn2C)SCc3nnc(n3c4c(cccc4Cl)Cl)SCc5c(c6cc(c(cc6n5C)Br)OC(=O)C)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c2cc(OC(=O)C)c(cc2n(c1CSc1nnc(n1c1c(Cl)cccc1Cl)CSc1cn(c2c1cccc2)C)C)Br

InChI 1/C33H28BrCl2N5O4S2/c1-5-44-32(43)30-20-13-27(45-18(2)42)21(34)14-25(20)40(4)26(30)16-47-33-38-37-29(41(33)31-22(35)10-8-11-23(31)36)17-46-28-15-39(3)24-12-7-6-9-19(24)28/h6-15H,5,16-17H2,1-4H3

InChI_3D 1S/C33H28BrCl2N5O4S2/c1-5-44-32(43)30-20-13-27(45-18(2)42)21(34)14-25(20)40(4)26(30)16-47-33-38-37-29(41(33)31-22(35)10-8-11-23(31)36)17-46-28-15-39(3)24-12-7-6-9-19(24)28/h6-15H,5,16-17H2,1-4H3

AuxInfo 1/0/N:28,27,29,30,33,1,2,3,4,6,7,5,8,9,10,31,32,26,11,12,21,19,20,14,15,22,17,18,23,13,16,25,24,47,45,46,34,35,36,37,38,40,39,42,41,43,44/E:(10,11)(22,23)(35,36)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSClClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4;d8;s12;d5s11;d9s12;;s8;d10s11;s6d16;d7s16;s9d17;d13;;;s13;;s26;;;;s22;s23;s28;d23;d24s34;s10s14s29;s15s22s30;s16s23s24;d25;d26;s17s26;s25s33;s18s32;s24s31;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;/rC:;0,1.0058,0;3.4801,-5.8426,0;.868,-.4978,0;.868,1.5138,0;2.9851,-4.9737,0;4.4853,-5.8455,0;11.5566,-3.3004,0;11.1415,-1.3321,0;3.2858,.5023,0;1.736,-.0012,0;10.6048,-2.9936,0;9.7318,-3.4958,0;1.736,1.0058,0;10.397,-2.0083,0;4.4903,-4.1105,0;12.3032,-2.6342,0;2.6938,-.3125,0;3.4851,-4.1076,0;4.9955,-4.9795,0;12.0956,-1.6501,0;8.9844,-2.8207,0;4.959,-1.6795,0;6.3596,-2.489,0;9.6257,-4.4902,0;14.711,-2.5132,0;14.5061,-1.5345,0;10.2217,-7.068,0;3.0028,2.268,0;8.897,-1.0347,0;8.0059,-3.027,0;3.9809,-1.4715,0;10.3278,-6.0736,0;5.7026,-1.0084,0;6.5721,-1.5115,0;2.6938,1.3169,0;9.3956,-1.9015,0;5.3652,-2.5949,0;8.7116,-4.8955,0;15.6611,-2.8252,0;13.9659,-3.1801,0;10.4338,-5.0793,0;3.0028,-1.2636,0;7.0274,-3.2333,0;2.9864,-3.2409,0;5.9955,-4.9824,0;12.8418,-.9844,0;-.4327,-.2506,0;-.4337,1.2545,0;3.2282,-6.2745,0;.8677,-.9978,0;.868,2.0138,0;2.4851,-4.9722,0;4.7328,-6.28,0;11.66,-3.7896,0;11.0383,-.8429,0;3.7858,.5023,0;14.9955,-1.432,0;14.0167,-1.6369,0;14.4037,-1.0451,0;9.7245,-7.0149,0;10.7189,-7.121,0;10.1686,-7.5651,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;8.4636,-1.284,0;9.3304,-.7854,0;8.6477,-.6013,0;8.1091,-3.5163,0;7.9028,-2.5378,0;3.8769,-1.9606,0;4.0849,-.9825,0;10.8249,-6.1267,0;9.8306,-6.0206,0;

Duplicates CHEMBL5197582

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197582.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197582.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197582.sdf

Formula	C₃₃H₂₈BrCl₂N₅O₄S₂
MW	773.55
InChIKey	VJTVNEDWRINPNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.9
logP	9.0066
PSA	143.77
MR	192.597
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.70443
PM7_Total_Energy_ev	-7651.88186
PM7_Electronic_Energy_ev	-89122.40383
PM7_Dipole_Debye	8.45581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.84
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	537.65
PM7_COSMO_Volue_cubic_ang	803.03
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	7.84
PM7_Energy_Gap_ev	6.64
PM7_Global_Hardness_ev	3.32
PM7_Global_Softness_ev	0.30120481927710846
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-0.83
PM7_Electrophilicity_ev	3.076867469879518
OPENEYE_Name	ethyl 5-acetoxy-6-bromo-2-[[4-(2,6-dichlorophenyl)-5-[(1-methylindol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methyl-indole-3-carboxylate
SMILES	c1ccc2c(c1)c(cn2C)SCc3nnc(n3c4c(cccc4Cl)Cl)SCc5c(c6cc(c(cc6n5C)Br)OC(=O)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c2cc(OC(=O)C)c(cc2n(c1CSc1nnc(n1c1c(Cl)cccc1Cl)CSc1cn(c2c1cccc2)C)C)Br
InChI	1/C33H28BrCl2N5O4S2/c1-5-44-32(43)30-20-13-27(45-18(2)42)21(34)14-25(20)40(4)26(30)16-47-33-38-37-29(41(33)31-22(35)10-8-11-23(31)36)17-46-28-15-39(3)24-12-7-6-9-19(24)28/h6-15H,5,16-17H2,1-4H3
InChI_3D	1S/C33H28BrCl2N5O4S2/c1-5-44-32(43)30-20-13-27(45-18(2)42)21(34)14-25(20)40(4)26(30)16-47-33-38-37-29(41(33)31-22(35)10-8-11-23(31)36)17-46-28-15-39(3)24-12-7-6-9-19(24)28/h6-15H,5,16-17H2,1-4H3
AuxInfo	1/0/N:28,27,29,30,33,1,2,3,4,6,7,5,8,9,10,31,32,26,11,12,21,19,20,14,15,22,17,18,23,13,16,25,24,47,45,46,34,35,36,37,38,40,39,42,41,43,44/E:(10,11)(22,23)(35,36)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSClClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4;d8;s12;d5s11;d9s12;;s8;d10s11;s6d16;d7s16;s9d17;d13;;;s13;;s26;;;;s22;s23;s28;d23;d24s34;s10s14s29;s15s22s30;s16s23s24;d25;d26;s17s26;s25s33;s18s32;s24s31;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;/rC:;0,1.0058,0;3.4801,-5.8426,0;.868,-.4978,0;.868,1.5138,0;2.9851,-4.9737,0;4.4853,-5.8455,0;11.5566,-3.3004,0;11.1415,-1.3321,0;3.2858,.5023,0;1.736,-.0012,0;10.6048,-2.9936,0;9.7318,-3.4958,0;1.736,1.0058,0;10.397,-2.0083,0;4.4903,-4.1105,0;12.3032,-2.6342,0;2.6938,-.3125,0;3.4851,-4.1076,0;4.9955,-4.9795,0;12.0956,-1.6501,0;8.9844,-2.8207,0;4.959,-1.6795,0;6.3596,-2.489,0;9.6257,-4.4902,0;14.711,-2.5132,0;14.5061,-1.5345,0;10.2217,-7.068,0;3.0028,2.268,0;8.897,-1.0347,0;8.0059,-3.027,0;3.9809,-1.4715,0;10.3278,-6.0736,0;5.7026,-1.0084,0;6.5721,-1.5115,0;2.6938,1.3169,0;9.3956,-1.9015,0;5.3652,-2.5949,0;8.7116,-4.8955,0;15.6611,-2.8252,0;13.9659,-3.1801,0;10.4338,-5.0793,0;3.0028,-1.2636,0;7.0274,-3.2333,0;2.9864,-3.2409,0;5.9955,-4.9824,0;12.8418,-.9844,0;-.4327,-.2506,0;-.4337,1.2545,0;3.2282,-6.2745,0;.8677,-.9978,0;.868,2.0138,0;2.4851,-4.9722,0;4.7328,-6.28,0;11.66,-3.7896,0;11.0383,-.8429,0;3.7858,.5023,0;14.9955,-1.432,0;14.0167,-1.6369,0;14.4037,-1.0451,0;9.7245,-7.0149,0;10.7189,-7.121,0;10.1686,-7.5651,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;8.4636,-1.284,0;9.3304,-.7854,0;8.6477,-.6013,0;8.1091,-3.5163,0;7.9028,-2.5378,0;3.8769,-1.9606,0;4.0849,-.9825,0;10.8249,-6.1267,0;9.8306,-6.0206,0;
Duplicates	CHEMBL5197582
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197582.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197582.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197582.sdf