CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198966 (2541922)

Formula C₁₅H₁₁Br₂NO₃

MW 413.06

InChIKey CFGQIXGHVJACFD-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.574

PSA 47.56

MR 87.0852

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.10456

PM7_Total_Energy_ev -3506.81058

PM7_Electronic_Energy_ev -23346.88628

PM7_Dipole_Debye 2.55279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 312.03

PM7_COSMO_Volue_cubic_ang 351.06

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.0649187361691665

OPENEYE_Name 6-bromo-~{N}-(2-bromo-3-methyl-phenyl)-1,3-benzodioxole-5-carboxamide

SMILES c1cc(c(c(c1)NC(=O)c2cc3c(cc2Br)OCO3)Br)C

Canonical_SMILES O=C(c1cc2OCOc2cc1Br)Nc1cccc(c1Br)C

InChI 1/C15H11Br2NO3/c1-8-3-2-4-11(14(8)17)18-15(19)9-5-12-13(6-10(9)16)21-7-20-12/h2-6H,7H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H11Br2NO3/c1-8-3-2-4-11(14(8)17)18-15(19)9-5-12-13(6-10(9)16)21-7-20-12/h2-6H,7H2,1H3,(H,18,19)

AuxInfo 1/1/N:15,1,2,3,4,5,14,7,6,11,8,9,10,12,13,20,21,16,17,18,19/F:m/rA:32nCCCCCCCCCCCCCCCNOOOBrBrHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;s4;s5d9;d5s6;d7s8;s6;;s7;s8s13;d13;s9s14;s10s14;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;s16;/rC:-4.3346,.4822,0;-4.3434,1.4822,0;-3.4671,-.0153,0;.868,.5079,0;.868,-1.5037,0;;-3.4758,1.9899,0;-2.5995,.4924,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-2.5995,1.4976,0;-.8675,.4975,0;3.2858,-.5036,0;-3.4846,2.9898,0;-1.732,-.005,0;-.8704,1.4975,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;-1.7364,2.0026,0;-4.7662,.2297,0;-4.7782,1.729,0;-3.4649,-.5153,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-3.9846,2.9854,0;-2.9846,2.9942,0;-3.489,3.4898,0;-1.7306,-.505,0;

Duplicates CHEMBL5198966

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198966.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198966.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198966.sdf

Formula	C₁₅H₁₁Br₂NO₃
MW	413.06
InChIKey	CFGQIXGHVJACFD-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.574
PSA	47.56
MR	87.0852
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.10456
PM7_Total_Energy_ev	-3506.81058
PM7_Electronic_Energy_ev	-23346.88628
PM7_Dipole_Debye	2.55279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	312.03
PM7_COSMO_Volue_cubic_ang	351.06
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.0649187361691665
OPENEYE_Name	6-bromo-~{N}-(2-bromo-3-methyl-phenyl)-1,3-benzodioxole-5-carboxamide
SMILES	c1cc(c(c(c1)NC(=O)c2cc3c(cc2Br)OCO3)Br)C
Canonical_SMILES	O=C(c1cc2OCOc2cc1Br)Nc1cccc(c1Br)C
InChI	1/C15H11Br2NO3/c1-8-3-2-4-11(14(8)17)18-15(19)9-5-12-13(6-10(9)16)21-7-20-12/h2-6H,7H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H11Br2NO3/c1-8-3-2-4-11(14(8)17)18-15(19)9-5-12-13(6-10(9)16)21-7-20-12/h2-6H,7H2,1H3,(H,18,19)
AuxInfo	1/1/N:15,1,2,3,4,5,14,7,6,11,8,9,10,12,13,20,21,16,17,18,19/F:m/rA:32nCCCCCCCCCCCCCCCNOOOBrBrHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;s4;s5d9;d5s6;d7s8;s6;;s7;s8s13;d13;s9s14;s10s14;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;s16;/rC:-4.3346,.4822,0;-4.3434,1.4822,0;-3.4671,-.0153,0;.868,.5079,0;.868,-1.5037,0;;-3.4758,1.9899,0;-2.5995,.4924,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-2.5995,1.4976,0;-.8675,.4975,0;3.2858,-.5036,0;-3.4846,2.9898,0;-1.732,-.005,0;-.8704,1.4975,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;-1.7364,2.0026,0;-4.7662,.2297,0;-4.7782,1.729,0;-3.4649,-.5153,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-3.9846,2.9854,0;-2.9846,2.9942,0;-3.489,3.4898,0;-1.7306,-.505,0;
Duplicates	CHEMBL5198966
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198966.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198966.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198966.sdf