CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07493_t0 (6942)

Formula C₁₆H₉BrN₂O₂

MW 341.16

InChIKey IEQQJQHHJMQETK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.6967

PSA 58.2

MR 89.5949

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.9273

PM7_Total_Energy_ev -3271.17949

PM7_Electronic_Energy_ev -21878.71271

PM7_Dipole_Debye 2.82857

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -1.785

PM7_COSMO_Area_square_ang 292.08

PM7_COSMO_Volue_cubic_ang 318.7

PM7_Electron_Affinity_ev 1.785

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 6.974

PM7_Global_Hardness_ev 3.487

PM7_Global_Softness_ev 0.28677946659019216

PM7_Chemical_Potential_ev -5.272

PM7_Electronigativity_ev 5.272

PM7_Back_Donation_Energy_ev -0.87175

PM7_Electrophilicity_ev 3.9853719529681673

OPENEYE_Name (3~{Z})-5-bromo-3-(3-oxoindolin-2-ylidene)indolin-2-one

SMILES c1ccc2c(c1)C(=O)C(=C3c4cc(ccc4NC3=O)Br)N2

Canonical_SMILES Brc1ccc2c(c1)/C(=C1/Nc3c(C1=O)cccc3)/C(=O)N2

InChI 1/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/f/h19H

InChI_3D 1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-

AuxInfo 1/1/N:1,2,3,4,6,5,7,12,8,9,10,11,13,15,14,16,21,17,18,19,20/F:m/rA:30nCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;w13s14;s13;s10s15;s11s16;d14;d16;s12;s1;s2;s3;s4;s5;s6;s7;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;1.736,-.0012,0;4.8778,1.3171,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;2.6938,1.3169,0;5.8355,-.001,0;3.0028,-1.2636,0;4.569,-1.2635,0;5.2057,3.9457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;2.8483,1.7924,0;6.24,-.2948,0;

Duplicates DB07493_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07493_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07493_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07493_t0.sdf

Formula	C₁₆H₉BrN₂O₂
MW	341.16
InChIKey	IEQQJQHHJMQETK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.6967
PSA	58.2
MR	89.5949
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.9273
PM7_Total_Energy_ev	-3271.17949
PM7_Electronic_Energy_ev	-21878.71271
PM7_Dipole_Debye	2.82857
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-1.785
PM7_COSMO_Area_square_ang	292.08
PM7_COSMO_Volue_cubic_ang	318.7
PM7_Electron_Affinity_ev	1.785
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	6.974
PM7_Global_Hardness_ev	3.487
PM7_Global_Softness_ev	0.28677946659019216
PM7_Chemical_Potential_ev	-5.272
PM7_Electronigativity_ev	5.272
PM7_Back_Donation_Energy_ev	-0.87175
PM7_Electrophilicity_ev	3.9853719529681673
OPENEYE_Name	(3~{Z})-5-bromo-3-(3-oxoindolin-2-ylidene)indolin-2-one
SMILES	c1ccc2c(c1)C(=O)C(=C3c4cc(ccc4NC3=O)Br)N2
Canonical_SMILES	Brc1ccc2c(c1)/C(=C1/Nc3c(C1=O)cccc3)/C(=O)N2
InChI	1/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/f/h19H
InChI_3D	1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-
AuxInfo	1/1/N:1,2,3,4,6,5,7,12,8,9,10,11,13,15,14,16,21,17,18,19,20/F:m/rA:30nCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;w13s14;s13;s10s15;s11s16;d14;d16;s12;s1;s2;s3;s4;s5;s6;s7;s17;s18;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;1.736,-.0012,0;4.8778,1.3171,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;2.6938,1.3169,0;5.8355,-.001,0;3.0028,-1.2636,0;4.569,-1.2635,0;5.2057,3.9457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;2.8483,1.7924,0;6.24,-.2948,0;
Duplicates	DB07493_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07493_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07493_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07493_t0.sdf