CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177869 (94113)

Formula C₉H₄NO₄

MW 190.13

InChIKey FXURFKFOPCZEKG-ZRVNSCSHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.86

logP -1.5743

PSA 87.23

MR 45.946

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.52295

PM7_Total_Energy_ev -2527.43705

PM7_Electronic_Energy_ev -12259.83892

PM7_Dipole_Debye 7.61178

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.933

PM7_LUMO_Energy_ev 0.846

PM7_COSMO_Area_square_ang 197.47

PM7_COSMO_Volue_cubic_ang 199.84

PM7_Electron_Affinity_ev -0.846

PM7_Ionization_Energy_ev 5.933

PM7_Energy_Gap_ev 6.779

PM7_Global_Hardness_ev 3.3895

PM7_Global_Softness_ev 0.2950287653046172

PM7_Chemical_Potential_ev -2.5435

PM7_Electronigativity_ev 2.5435

PM7_Back_Donation_Energy_ev -0.847375

PM7_Electrophilicity_ev 0.9543284038943797

OPENEYE_Name 5,6-dioxo-1~{H}-indole-2-carboxylate

SMILES C1=c2cc([nH]c2=CC(=O)C1=O)C(=O)[O-]

Canonical_SMILES O=C1C=c2[nH]c(cc2=CC1=O)C(=O)O

InChI 1/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)/p-1/fC9H4NO4/q-1

InChI_3D 1S/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)

AuxInfo 1/1/N:2,1,3,4,5,6,7,8,9,10,12,13,11,14/E:(13,14)/F:m/E:m/rA:18nCCCCCCCCCNO-OOOHHHH/rB:;;d1s2;d3s4;d2;s1;s3s7;s6;s5s6;s9;d7;d8;d9;s1;s2;s3;s10;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;;0,1.0058,0;4.2858,.5024,0;2.6938,1.3169,0;4.7857,1.3684,0;-.8653,-.5013,0;-.8675,1.5032,0;4.7859,-.3636,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;2.8483,1.7924,0;

Duplicates ChEBI177869

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177869.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177869.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177869.sdf

Formula	C₉H₄NO₄
MW	190.13
InChIKey	FXURFKFOPCZEKG-ZRVNSCSHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.86
logP	-1.5743
PSA	87.23
MR	45.946
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.52295
PM7_Total_Energy_ev	-2527.43705
PM7_Electronic_Energy_ev	-12259.83892
PM7_Dipole_Debye	7.61178
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.933
PM7_LUMO_Energy_ev	0.846
PM7_COSMO_Area_square_ang	197.47
PM7_COSMO_Volue_cubic_ang	199.84
PM7_Electron_Affinity_ev	-0.846
PM7_Ionization_Energy_ev	5.933
PM7_Energy_Gap_ev	6.779
PM7_Global_Hardness_ev	3.3895
PM7_Global_Softness_ev	0.2950287653046172
PM7_Chemical_Potential_ev	-2.5435
PM7_Electronigativity_ev	2.5435
PM7_Back_Donation_Energy_ev	-0.847375
PM7_Electrophilicity_ev	0.9543284038943797
OPENEYE_Name	5,6-dioxo-1~{H}-indole-2-carboxylate
SMILES	C1=c2cc([nH]c2=CC(=O)C1=O)C(=O)[O-]
Canonical_SMILES	O=C1C=c2[nH]c(cc2=CC1=O)C(=O)O
InChI	1/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)/p-1/fC9H4NO4/q-1
InChI_3D	1S/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)
AuxInfo	1/1/N:2,1,3,4,5,6,7,8,9,10,12,13,11,14/E:(13,14)/F:m/E:m/rA:18nCCCCCCCCCNO-OOOHHHH/rB:;;d1s2;d3s4;d2;s1;s3s7;s6;s5s6;s9;d7;d8;d9;s1;s2;s3;s10;/rC:.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;;0,1.0058,0;4.2858,.5024,0;2.6938,1.3169,0;4.7857,1.3684,0;-.8653,-.5013,0;-.8675,1.5032,0;4.7859,-.3636,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;2.8483,1.7924,0;
Duplicates	ChEBI177869
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177869.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177869.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177869.sdf