CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198286 (2541200)

Formula C₁₆H₁₃Br₂NO₅

MW 459.09

InChIKey RSZLRBLTQOCIJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.5521

PSA 66.02

MR 95.2202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.84076

PM7_Total_Energy_ev -4246.40932

PM7_Electronic_Energy_ev -29897.20169

PM7_Dipole_Debye 3.87594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.509

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 356.97

PM7_COSMO_Volue_cubic_ang 394.78

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 8.509

PM7_Energy_Gap_ev 7.538

PM7_Global_Hardness_ev 3.769

PM7_Global_Softness_ev 0.26532236667551073

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -0.94225

PM7_Electrophilicity_ev 2.9805784027593525

OPENEYE_Name methyl 6-(3,5-dibromo-4-methoxy-anilino)-1,3-benzodioxole-5-carboxylate

SMILES c1c(c(cc2c1OCO2)Nc3cc(c(c(c3)Br)OC)Br)C(=O)OC

Canonical_SMILES COC(=O)c1cc2OCOc2cc1Nc1cc(Br)c(c(c1)Br)OC

InChI 1/C16H13Br2NO5/c1-21-15-10(17)3-8(4-11(15)18)19-12-6-14-13(23-7-24-14)5-9(12)16(20)22-2/h3-6,19H,7H2,1-2H3

InChI_3D 1S/C16H13Br2NO5/c1-21-15-10(17)3-8(4-11(15)18)19-12-6-14-13(23-7-24-14)5-9(12)16(20)22-2/h3-6,19H,7H2,1-2H3

AuxInfo 1/0/N:15,16,3,4,1,2,14,7,5,11,12,6,8,9,10,13,23,24,17,18,21,22,19,20/E:(3,4)(10,11)(17,18)/rA:37nCCCCCCCCCCCCCCCCNOOOOOBrBrHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;;s3d10;d4s10;s5;;;;s6s7;d13;s8s14;s9s14;s10s15;s13s16;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:.868,.5079,0;.868,-1.5037,0;-.6469,-3.383,0;-2.382,-3.388,0;;0,-1.0058,0;-1.5129,-2.8829,0;1.736,0,0;1.736,-1.0071,0;-1.5102,-4.8881,0;-.6411,-4.383,0;-2.3851,-4.3931,0;-.8675,.4975,0;3.2858,-.5036,0;-.6355,-6.383,0;-2.5995,.4924,0;-1.5143,-1.8829,0;-.8704,1.4975,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5044,-5.8881,0;-1.732,-.005,0;.227,-4.8793,0;-3.2497,-4.8956,0;.868,1.0079,0;.8677,-2.0037,0;-.2146,-3.1317,0;-2.815,-3.138,0;3.6573,-.169,0;3.6574,-.8382,0;-.388,-5.9486,0;-.883,-6.8175,0;-.201,-6.6305,0;-2.8483,.0587,0;-2.3508,.9262,0;-3.0333,.7412,0;-1.9477,-1.6335,0;

Duplicates CHEMBL5198286

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198286.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198286.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198286.sdf

Formula	C₁₆H₁₃Br₂NO₅
MW	459.09
InChIKey	RSZLRBLTQOCIJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.5521
PSA	66.02
MR	95.2202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.84076
PM7_Total_Energy_ev	-4246.40932
PM7_Electronic_Energy_ev	-29897.20169
PM7_Dipole_Debye	3.87594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.509
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	356.97
PM7_COSMO_Volue_cubic_ang	394.78
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	8.509
PM7_Energy_Gap_ev	7.538
PM7_Global_Hardness_ev	3.769
PM7_Global_Softness_ev	0.26532236667551073
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-0.94225
PM7_Electrophilicity_ev	2.9805784027593525
OPENEYE_Name	methyl 6-(3,5-dibromo-4-methoxy-anilino)-1,3-benzodioxole-5-carboxylate
SMILES	c1c(c(cc2c1OCO2)Nc3cc(c(c(c3)Br)OC)Br)C(=O)OC
Canonical_SMILES	COC(=O)c1cc2OCOc2cc1Nc1cc(Br)c(c(c1)Br)OC
InChI	1/C16H13Br2NO5/c1-21-15-10(17)3-8(4-11(15)18)19-12-6-14-13(23-7-24-14)5-9(12)16(20)22-2/h3-6,19H,7H2,1-2H3
InChI_3D	1S/C16H13Br2NO5/c1-21-15-10(17)3-8(4-11(15)18)19-12-6-14-13(23-7-24-14)5-9(12)16(20)22-2/h3-6,19H,7H2,1-2H3
AuxInfo	1/0/N:15,16,3,4,1,2,14,7,5,11,12,6,8,9,10,13,23,24,17,18,21,22,19,20/E:(3,4)(10,11)(17,18)/rA:37nCCCCCCCCCCCCCCCCNOOOOOBrBrHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;;s3d10;d4s10;s5;;;;s6s7;d13;s8s14;s9s14;s10s15;s13s16;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:.868,.5079,0;.868,-1.5037,0;-.6469,-3.383,0;-2.382,-3.388,0;;0,-1.0058,0;-1.5129,-2.8829,0;1.736,0,0;1.736,-1.0071,0;-1.5102,-4.8881,0;-.6411,-4.383,0;-2.3851,-4.3931,0;-.8675,.4975,0;3.2858,-.5036,0;-.6355,-6.383,0;-2.5995,.4924,0;-1.5143,-1.8829,0;-.8704,1.4975,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5044,-5.8881,0;-1.732,-.005,0;.227,-4.8793,0;-3.2497,-4.8956,0;.868,1.0079,0;.8677,-2.0037,0;-.2146,-3.1317,0;-2.815,-3.138,0;3.6573,-.169,0;3.6574,-.8382,0;-.388,-5.9486,0;-.883,-6.8175,0;-.201,-6.6305,0;-2.8483,.0587,0;-2.3508,.9262,0;-3.0333,.7412,0;-1.9477,-1.6335,0;
Duplicates	CHEMBL5198286
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198286.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198286.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198286.sdf