CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16862_t1 (13160)

Formula C₁₆H₁₀N₂O₂

MW 262.27

InChIKey QQILFGKZUJYXGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

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 2.29

logP 2.6262

PSA 65.45

MR 80.6172

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.7871

PM7_Total_Energy_ev -3061.00606

PM7_Electronic_Energy_ev -20016.45728

PM7_Dipole_Debye 2.44859

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev -1.957

PM7_COSMO_Area_square_ang 271.64

PM7_COSMO_Volue_cubic_ang 290.08

PM7_Electron_Affinity_ev 1.957

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 6.382

PM7_Global_Hardness_ev 3.191

PM7_Global_Softness_ev 0.31338138514572234

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -0.79775

PM7_Electrophilicity_ev 4.15260169225948

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

SMILES c1ccc2c(c1)c(c([nH]2)C3=Nc4ccccc4C3=O)O

Canonical_SMILES O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2

InChI 1/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H

InChI_3D 1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17,18,19,20/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;d13;s14s15;s11s15;s12d16;s13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;/rC:;7.5716,1.0047,0;0,1.0058,0;7.5716,-.0011,0;.868,-.4978,0;6.7036,1.5025,0;.868,1.5138,0;6.7036,-.5091,0;1.736,-.0012,0;5.8356,1.0059,0;1.736,1.0058,0;5.8356,-.0011,0;2.6938,-.3125,0;4.8778,1.3172,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.8778,-.3122,0;3.0028,-1.2636,0;4.5688,2.2682,0;-.4327,-.2506,0;8.0043,1.2553,0;-.4337,1.2545,0;8.0053,-.2499,0;.8677,-.9978,0;6.7039,2.0025,0;.868,2.0138,0;6.7036,-1.0091,0;2.8483,1.7924,0;3.4918,-1.3676,0;

Duplicates DB16862_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16862_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16862_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16862_t1.sdf

Formula	C₁₆H₁₀N₂O₂
MW	262.27
InChIKey	QQILFGKZUJYXGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
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	2.29
logP	2.6262
PSA	65.45
MR	80.6172
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.7871
PM7_Total_Energy_ev	-3061.00606
PM7_Electronic_Energy_ev	-20016.45728
PM7_Dipole_Debye	2.44859
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	-1.957
PM7_COSMO_Area_square_ang	271.64
PM7_COSMO_Volue_cubic_ang	290.08
PM7_Electron_Affinity_ev	1.957
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	6.382
PM7_Global_Hardness_ev	3.191
PM7_Global_Softness_ev	0.31338138514572234
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-0.79775
PM7_Electrophilicity_ev	4.15260169225948
OPENEYE_Name	2-(3-hydroxy-1~{H}-indol-2-yl)indol-3-one
SMILES	c1ccc2c(c1)c(c([nH]2)C3=Nc4ccccc4C3=O)O
Canonical_SMILES	O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2
InChI	1/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H
InChI_3D	1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,15,16,13,14,17,18,19,20/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;d13;s14s15;s11s15;s12d16;s13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;/rC:;7.5716,1.0047,0;0,1.0058,0;7.5716,-.0011,0;.868,-.4978,0;6.7036,1.5025,0;.868,1.5138,0;6.7036,-.5091,0;1.736,-.0012,0;5.8356,1.0059,0;1.736,1.0058,0;5.8356,-.0011,0;2.6938,-.3125,0;4.8778,1.3172,0;3.2858,.5023,0;4.2858,.5024,0;2.6938,1.3169,0;4.8778,-.3122,0;3.0028,-1.2636,0;4.5688,2.2682,0;-.4327,-.2506,0;8.0043,1.2553,0;-.4337,1.2545,0;8.0053,-.2499,0;.8677,-.9978,0;6.7039,2.0025,0;.868,2.0138,0;6.7036,-1.0091,0;2.8483,1.7924,0;3.4918,-1.3676,0;
Duplicates	DB16862_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16862_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16862_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16862_t1.sdf