CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07493_t1 (6943)

Formula C₁₆H₉BrN₂O₂

MW 341.16

InChIKey XMPHNZMDLSUDQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.3887

PSA 65.45

MR 88.3172

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.42822

PM7_Total_Energy_ev -3269.71766

PM7_Electronic_Energy_ev -21833.07617

PM7_Dipole_Debye 4.98768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -1.502

PM7_COSMO_Area_square_ang 295.22

PM7_COSMO_Volue_cubic_ang 322.88

PM7_Electron_Affinity_ev 1.502

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 7.237

PM7_Global_Hardness_ev 3.6185

PM7_Global_Softness_ev 0.2763576067431256

PM7_Chemical_Potential_ev -5.1205

PM7_Electronigativity_ev 5.1205

PM7_Back_Donation_Energy_ev -0.904625

PM7_Electrophilicity_ev 3.622981933121459

OPENEYE_Name 2-(5-bromo-2-hydroxy-1~{H}-indol-3-yl)indol-3-one

SMILES c1ccc2c(c1)C(=O)C(=N2)c3c4cc(ccc4[nH]c3O)Br

Canonical_SMILES Brc1ccc2c(c1)c(c([nH]2)O)C1=Nc2c(C1=O)cccc2

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/h1-7,19,21H

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/h1-7,19,21H

AuxInfo 1/0/N:1,2,3,4,6,5,7,12,8,9,10,11,13,15,14,16,21,17,18,19,20/rA:30nCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;s13s14;d13;s10d15;s11s16;d14;s16;s12;s1;s2;s3;s4;s5;s6;s7;s18;s20;/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;6.24,-.2948,0;4.9036,-1.635,0;

Duplicates DB07493_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07493_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07493_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07493_t1.sdf

Formula	C₁₆H₉BrN₂O₂
MW	341.16
InChIKey	XMPHNZMDLSUDQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.3887
PSA	65.45
MR	88.3172
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.42822
PM7_Total_Energy_ev	-3269.71766
PM7_Electronic_Energy_ev	-21833.07617
PM7_Dipole_Debye	4.98768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-1.502
PM7_COSMO_Area_square_ang	295.22
PM7_COSMO_Volue_cubic_ang	322.88
PM7_Electron_Affinity_ev	1.502
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	7.237
PM7_Global_Hardness_ev	3.6185
PM7_Global_Softness_ev	0.2763576067431256
PM7_Chemical_Potential_ev	-5.1205
PM7_Electronigativity_ev	5.1205
PM7_Back_Donation_Energy_ev	-0.904625
PM7_Electrophilicity_ev	3.622981933121459
OPENEYE_Name	2-(5-bromo-2-hydroxy-1~{H}-indol-3-yl)indol-3-one
SMILES	c1ccc2c(c1)C(=O)C(=N2)c3c4cc(ccc4[nH]c3O)Br
Canonical_SMILES	Brc1ccc2c(c1)c(c([nH]2)O)C1=Nc2c(C1=O)cccc2
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/h1-7,19,21H
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/h1-7,19,21H
AuxInfo	1/0/N:1,2,3,4,6,5,7,12,8,9,10,11,13,15,14,16,21,17,18,19,20/rA:30nCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;s13s14;d13;s10d15;s11s16;d14;s16;s12;s1;s2;s3;s4;s5;s6;s7;s18;s20;/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;6.24,-.2948,0;4.9036,-1.635,0;
Duplicates	DB07493_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07493_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07493_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07493_t1.sdf