CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197734_p0_t0 (2540627)

Formula C₁₇H₁₀Br₂Cl₂N₂O₂S

MW 537.05

InChIKey HVSMXASAJQNPNL-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.18

logP 6.1623

PSA 89.98

MR 117.941

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.17607

PM7_Total_Energy_ev -4340.01346

PM7_Electronic_Energy_ev -33047.52157

PM7_Dipole_Debye 3.18271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 380.94

PM7_COSMO_Volue_cubic_ang 467.57

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -5.3315

PM7_Electronigativity_ev 5.3315

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.548232711272001

OPENEYE_Name (5~{Z})-2-amino-5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylene]thiazol-4-one

SMILES c1cc(cc(c1COc2c(cc(cc2Br)Br)C=C3C(=O)N=C(S3)N)Cl)Cl

Canonical_SMILES NC1=NC(=O)/C(=C/c2cc(Br)cc(c2OCc2ccc(cc2Cl)Cl)Br)/S1

InChI 1/C17H10Br2Cl2N2O2S/c18-10-3-9(4-14-16(24)23-17(22)26-14)15(12(19)5-10)25-7-8-1-2-11(20)6-13(8)21/h1-6H,7H2,(H2,22,23,24)/f/h22H2

InChI_3D 1S/C17H10Br2Cl2N2O2S/c18-10-3-9(4-14-16(24)23-17(22)26-14)15(12(19)5-10)25-7-8-1-2-11(20)6-13(8)21/h1-6H,7H2,(H2,22,23,24)/b14-4-

AuxInfo 1/1/N:1,2,3,16,5,4,17,7,6,11,9,12,10,13,8,14,15,25,26,23,24,19,18,20,21,22/F:m/rA:36nCCCCCCCCCCCCCCCCCNNOOSClClBrBrHHHHHHHHHH/rB:d1;;;;d3;s1;s6;s2d4;s4d7;s3d5;s5d8;;s13;;s6w13;s7;s14d15;s15;d14;s8s17;s13s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s16;s17;s17;s19;s19;/rC:-5.2747,3.4776,0;-6.2264,3.7849,0;-.724,2.9091,0;-6.7643,2.1353,0;-1.8837,4.1998,0;-1.466,2.2386,0;-5.0668,2.4942,0;-2.4216,2.5503,0;-6.9722,3.1187,0;-5.8105,1.818,0;-.9281,3.8881,0;-2.6354,3.5324,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-4.1152,2.187,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-3.1635,1.8797,0;.5007,1.5426,0;-7.9225,3.4301,0;-5.6036,.8396,0;-.1832,4.5554,0;-3.5861,3.8424,0;-4.9033,3.8123,0;-6.3298,4.2741,0;-.2487,2.7541,0;-7.1372,1.8022,0;-1.9857,4.6893,0;-1.6291,.9258,0;-4.2688,1.7111,0;-3.9615,2.6628,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates CHEMBL5197734_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197734_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197734_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197734_p0_t0.sdf

Formula	C₁₇H₁₀Br₂Cl₂N₂O₂S
MW	537.05
InChIKey	HVSMXASAJQNPNL-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.18
logP	6.1623
PSA	89.98
MR	117.941
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.17607
PM7_Total_Energy_ev	-4340.01346
PM7_Electronic_Energy_ev	-33047.52157
PM7_Dipole_Debye	3.18271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	380.94
PM7_COSMO_Volue_cubic_ang	467.57
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-5.3315
PM7_Electronigativity_ev	5.3315
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.548232711272001
OPENEYE_Name	(5~{Z})-2-amino-5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylene]thiazol-4-one
SMILES	c1cc(cc(c1COc2c(cc(cc2Br)Br)C=C3C(=O)N=C(S3)N)Cl)Cl
Canonical_SMILES	NC1=NC(=O)/C(=C/c2cc(Br)cc(c2OCc2ccc(cc2Cl)Cl)Br)/S1
InChI	1/C17H10Br2Cl2N2O2S/c18-10-3-9(4-14-16(24)23-17(22)26-14)15(12(19)5-10)25-7-8-1-2-11(20)6-13(8)21/h1-6H,7H2,(H2,22,23,24)/f/h22H2
InChI_3D	1S/C17H10Br2Cl2N2O2S/c18-10-3-9(4-14-16(24)23-17(22)26-14)15(12(19)5-10)25-7-8-1-2-11(20)6-13(8)21/h1-6H,7H2,(H2,22,23,24)/b14-4-
AuxInfo	1/1/N:1,2,3,16,5,4,17,7,6,11,9,12,10,13,8,14,15,25,26,23,24,19,18,20,21,22/F:m/rA:36nCCCCCCCCCCCCCCCCCNNOOSClClBrBrHHHHHHHHHH/rB:d1;;;;d3;s1;s6;s2d4;s4d7;s3d5;s5d8;;s13;;s6w13;s7;s14d15;s15;d14;s8s17;s13s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s16;s17;s17;s19;s19;/rC:-5.2747,3.4776,0;-6.2264,3.7849,0;-.724,2.9091,0;-6.7643,2.1353,0;-1.8837,4.1998,0;-1.466,2.2386,0;-5.0668,2.4942,0;-2.4216,2.5503,0;-6.9722,3.1187,0;-5.8105,1.818,0;-.9281,3.8881,0;-2.6354,3.5324,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-4.1152,2.187,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-3.1635,1.8797,0;.5007,1.5426,0;-7.9225,3.4301,0;-5.6036,.8396,0;-.1832,4.5554,0;-3.5861,3.8424,0;-4.9033,3.8123,0;-6.3298,4.2741,0;-.2487,2.7541,0;-7.1372,1.8022,0;-1.9857,4.6893,0;-1.6291,.9258,0;-4.2688,1.7111,0;-3.9615,2.6628,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	CHEMBL5197734_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197734_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197734_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197734_p0_t0.sdf