CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08701 (8324)

Formula C₂₀H₁₅BrN₂O₃

MW 411.25

InChIKey JZCUVYNOSDWORZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.1816

PSA 71.33

MR 107.482

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.81971

PM7_Total_Energy_ev -4139.39861

PM7_Electronic_Energy_ev -31309.78859

PM7_Dipole_Debye 10.60378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 363.12

PM7_COSMO_Volue_cubic_ang 407

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 7.19

PM7_Global_Hardness_ev 3.595

PM7_Global_Softness_ev 0.27816411682892905

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -0.89875

PM7_Electrophilicity_ev 3.5469401947148818

OPENEYE_Name 2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione

SMILES c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2NCCO)c4cccc(c4)Br

Canonical_SMILES OCCNc1ccc2c3c1cccc3c(=O)n(c2=O)c1cccc(c1)Br

InChI 1/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2

InChI_3D 1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2

AuxInfo 1/0/N:2,1,8,6,3,4,5,7,19,20,9,16,14,10,12,13,15,11,17,18,26,22,21,25,23,24/rA:41nCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;;s3;s10;d4s11;s5d11;s6d9;s7d10;d8s9;s12;s13;;s19;s14s17s18;s15s19;d17;d18;s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s22;s25;/rC:;.9157,5.5301,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;.909,4.5301,0;3.4805,-.0074,0;1.791,6.0243,0;2.644,4.5134,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;1.7687,4.0192,0;2.6039,-.5053,0;2.6596,5.5185,0;.8761,2.5245,0;2.6262,2.5061,0;3.4615,-2.0101,0;4.3247,-2.515,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;5.1879,-3.0199,0;3.5304,6.0101,0;-.4326,-.2506,0;.4847,5.7836,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;.4736,4.2843,0;3.9121,-.2598,0;1.7944,6.5243,0;3.0738,4.258,0;3.2091,-2.4417,0;3.7139,-1.5785,0;4.5771,-2.0834,0;4.0723,-2.9466,0;2.1639,-1.7528,0;5.6223,-2.7723,0;

Duplicates DB08701

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08701.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08701.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08701.sdf

Formula	C₂₀H₁₅BrN₂O₃
MW	411.25
InChIKey	JZCUVYNOSDWORZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.1816
PSA	71.33
MR	107.482
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.81971
PM7_Total_Energy_ev	-4139.39861
PM7_Electronic_Energy_ev	-31309.78859
PM7_Dipole_Debye	10.60378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	363.12
PM7_COSMO_Volue_cubic_ang	407
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	7.19
PM7_Global_Hardness_ev	3.595
PM7_Global_Softness_ev	0.27816411682892905
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-0.89875
PM7_Electrophilicity_ev	3.5469401947148818
OPENEYE_Name	2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
SMILES	c1cc2c3c(c1)C(=O)N(C(=O)c3ccc2NCCO)c4cccc(c4)Br
Canonical_SMILES	OCCNc1ccc2c3c1cccc3c(=O)n(c2=O)c1cccc(c1)Br
InChI	1/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
InChI_3D	1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
AuxInfo	1/0/N:2,1,8,6,3,4,5,7,19,20,9,16,14,10,12,13,15,11,17,18,26,22,21,25,23,24/rA:41nCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;;s3;s10;d4s11;s5d11;s6d9;s7d10;d8s9;s12;s13;;s19;s14s17s18;s15s19;d17;d18;s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s22;s25;/rC:;.9157,5.5301,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;.909,4.5301,0;3.4805,-.0074,0;1.791,6.0243,0;2.644,4.5134,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;1.7687,4.0192,0;2.6039,-.5053,0;2.6596,5.5185,0;.8761,2.5245,0;2.6262,2.5061,0;3.4615,-2.0101,0;4.3247,-2.515,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;5.1879,-3.0199,0;3.5304,6.0101,0;-.4326,-.2506,0;.4847,5.7836,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;.4736,4.2843,0;3.9121,-.2598,0;1.7944,6.5243,0;3.0738,4.258,0;3.2091,-2.4417,0;3.7139,-1.5785,0;4.5771,-2.0834,0;4.0723,-2.9466,0;2.1639,-1.7528,0;5.6223,-2.7723,0;
Duplicates	DB08701
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08701.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08701.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08701.sdf