CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102809 (2922)

Formula C₁₃H₇BrN₂O₂

MW 303.11

InChIKey BURDIDMYOSZEKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.1469

PSA 59.92

MR 68.175

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.20306

PM7_Total_Energy_ev -2875.26963

PM7_Electronic_Energy_ev -17506.55427

PM7_Dipole_Debye 3.9258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.425

PM7_LUMO_Energy_ev -2.073

PM7_COSMO_Area_square_ang 258.31

PM7_COSMO_Volue_cubic_ang 279.35

PM7_Electron_Affinity_ev 2.073

PM7_Ionization_Energy_ev 10.425

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -6.249

PM7_Electronigativity_ev 6.249

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 4.675526939655173

OPENEYE_Name 3-(bromomethyl)pyrido[3,2-g]quinoline-5,10-dione

SMILES c1cc2c(nc1)C(=O)c3c(cc(cn3)CBr)C2=O

Canonical_SMILES BrCc1cnc2c(c1)C(=O)c1c(C2=O)nccc1

InChI 1/C13H7BrN2O2/c14-5-7-4-9-11(16-6-7)13(18)10-8(12(9)17)2-1-3-15-10/h1-4,6H,5H2

InChI_3D 1S/C13H7BrN2O2/c14-5-7-4-9-11(16-6-7)13(18)10-8(12(9)17)2-1-3-15-10/h1-4,6H,5H2

AuxInfo 1/0/N:1,2,4,3,13,5,8,6,7,9,10,11,12,18,14,15,16,17/rA:25nCCCCCCCCCCCCCNNOOBrHHHHHHH/rB:d1;;s1;;s2;d3;s3d5;d6;s7;s6s7;s9s10;s8;d4s9;s5d10;d11;d12;s13;s1;s2;s3;s4;s5;s13;s13;/rC:0,1.0056,0;.8679,1.5134,0;4.3415,1.5149,0;;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;1.7371,0,0;3.4738,-.0003,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0817,1.5078,0;.8679,-.4978,0;4.3422,-.5013,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.9481,2.0073,0;-.4337,1.2543,0;.8679,2.0134,0;4.3406,2.0149,0;-.4327,-.2506,0;5.6486,-.2501,0;5.832,1.941,0;6.3315,1.0747,0;

Duplicates CHEMBL102809

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102809.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102809.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102809.sdf

Formula	C₁₃H₇BrN₂O₂
MW	303.11
InChIKey	BURDIDMYOSZEKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.1469
PSA	59.92
MR	68.175
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.20306
PM7_Total_Energy_ev	-2875.26963
PM7_Electronic_Energy_ev	-17506.55427
PM7_Dipole_Debye	3.9258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.425
PM7_LUMO_Energy_ev	-2.073
PM7_COSMO_Area_square_ang	258.31
PM7_COSMO_Volue_cubic_ang	279.35
PM7_Electron_Affinity_ev	2.073
PM7_Ionization_Energy_ev	10.425
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-6.249
PM7_Electronigativity_ev	6.249
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	4.675526939655173
OPENEYE_Name	3-(bromomethyl)pyrido[3,2-g]quinoline-5,10-dione
SMILES	c1cc2c(nc1)C(=O)c3c(cc(cn3)CBr)C2=O
Canonical_SMILES	BrCc1cnc2c(c1)C(=O)c1c(C2=O)nccc1
InChI	1/C13H7BrN2O2/c14-5-7-4-9-11(16-6-7)13(18)10-8(12(9)17)2-1-3-15-10/h1-4,6H,5H2
InChI_3D	1S/C13H7BrN2O2/c14-5-7-4-9-11(16-6-7)13(18)10-8(12(9)17)2-1-3-15-10/h1-4,6H,5H2
AuxInfo	1/0/N:1,2,4,3,13,5,8,6,7,9,10,11,12,18,14,15,16,17/rA:25nCCCCCCCCCCCCCNNOOBrHHHHHHH/rB:d1;;s1;;s2;d3;s3d5;d6;s7;s6s7;s9s10;s8;d4s9;s5d10;d11;d12;s13;s1;s2;s3;s4;s5;s13;s13;/rC:0,1.0056,0;.8679,1.5134,0;4.3415,1.5149,0;;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;1.7371,0,0;3.4738,-.0003,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0817,1.5078,0;.8679,-.4978,0;4.3422,-.5013,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.9481,2.0073,0;-.4337,1.2543,0;.8679,2.0134,0;4.3406,2.0149,0;-.4327,-.2506,0;5.6486,-.2501,0;5.832,1.941,0;6.3315,1.0747,0;
Duplicates	CHEMBL102809
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102809.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102809.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102809.sdf