CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177687 (93947)

Formula C₁₆H₁₀N₂O₂

MW 262.27

InChIKey QQILFGKZUJYXGS-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 46.25453

PM7_Total_Energy_ev -3060.78465

PM7_Electronic_Energy_ev -19972.65653

PM7_Dipole_Debye 0.61959

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.316

PM7_LUMO_Energy_ev -1.794

PM7_COSMO_Area_square_ang 273.02

PM7_COSMO_Volue_cubic_ang 295.61

PM7_Electron_Affinity_ev 1.794

PM7_Ionization_Energy_ev 8.316

PM7_Energy_Gap_ev 6.522

PM7_Global_Hardness_ev 3.261

PM7_Global_Softness_ev 0.306654400490647

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -0.81525

PM7_Electrophilicity_ev 3.917973781048758

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:1,2,4,3,5,6,8,7,9,10,12,11,14,16,13,15,18,17,20,19/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;d13;s10;s14s15;s11d16;s12s14;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s20;/rC:;7.5716,1.0047,0;7.5716,-.0011,0;0,1.0058,0;.868,-.4978,0;6.7036,1.5025,0;6.7036,-.5091,0;.868,1.5138,0;1.736,-.0012,0;5.8356,1.0059,0;5.8356,-.0011,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;4.8778,1.3172,0;4.2858,.5024,0;4.8778,-.3122,0;2.6938,1.3169,0;4.5688,2.2682,0;3.0028,-1.2636,0;-.4327,-.2506,0;8.0043,1.2553,0;8.0053,-.2499,0;-.4337,1.2545,0;.8677,-.9978,0;6.7039,2.0025,0;6.7036,-1.0091,0;.868,2.0138,0;2.8483,1.7924,0;3.4918,-1.3676,0;

Duplicates ChEBI177687

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177687.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177687.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177687.sdf

Formula	C₁₆H₁₀N₂O₂
MW	262.27
InChIKey	QQILFGKZUJYXGS-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	46.25453
PM7_Total_Energy_ev	-3060.78465
PM7_Electronic_Energy_ev	-19972.65653
PM7_Dipole_Debye	0.61959
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.316
PM7_LUMO_Energy_ev	-1.794
PM7_COSMO_Area_square_ang	273.02
PM7_COSMO_Volue_cubic_ang	295.61
PM7_Electron_Affinity_ev	1.794
PM7_Ionization_Energy_ev	8.316
PM7_Energy_Gap_ev	6.522
PM7_Global_Hardness_ev	3.261
PM7_Global_Softness_ev	0.306654400490647
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-0.81525
PM7_Electrophilicity_ev	3.917973781048758
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:1,2,4,3,5,6,8,7,9,10,12,11,14,16,13,15,18,17,20,19/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;d13;s10;s14s15;s11d16;s12s14;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s20;/rC:;7.5716,1.0047,0;7.5716,-.0011,0;0,1.0058,0;.868,-.4978,0;6.7036,1.5025,0;6.7036,-.5091,0;.868,1.5138,0;1.736,-.0012,0;5.8356,1.0059,0;5.8356,-.0011,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;4.8778,1.3172,0;4.2858,.5024,0;4.8778,-.3122,0;2.6938,1.3169,0;4.5688,2.2682,0;3.0028,-1.2636,0;-.4327,-.2506,0;8.0043,1.2553,0;8.0053,-.2499,0;-.4337,1.2545,0;.8677,-.9978,0;6.7039,2.0025,0;6.7036,-1.0091,0;.868,2.0138,0;2.8483,1.7924,0;3.4918,-1.3676,0;
Duplicates	ChEBI177687
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177687.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177687.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177687.sdf