CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192553 (106109)

Formula C₂₂H₁₃N₂O₄

MW 369.36

InChIKey HNGJGZFTQRJUIF-YGCIBUKRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.0394

PSA 106.18

MR 105.709

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.50418

PM7_Total_Energy_ev -4431.33255

PM7_Electronic_Energy_ev -34211.24054

PM7_Dipole_Debye 5.44317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.621

PM7_LUMO_Energy_ev 2.186

PM7_COSMO_Area_square_ang 356.82

PM7_COSMO_Volue_cubic_ang 408.37

PM7_Electron_Affinity_ev -2.186

PM7_Ionization_Energy_ev 4.621

PM7_Energy_Gap_ev 6.807

PM7_Global_Hardness_ev 3.4035

PM7_Global_Softness_ev 0.2938151902453357

PM7_Chemical_Potential_ev -1.2175

PM7_Electronigativity_ev 1.2175

PM7_Back_Donation_Energy_ev -0.850875

PM7_Electrophilicity_ev 0.21776204642280006

OPENEYE_Name 4-hydroxy-2,5-bis(1~{H}-indol-3-yl)-3,6-dioxo-cyclohexa-1,4-dien-1-olate

SMILES c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)C(=C(C3=O)O)c4c[nH]c5c4cccc5)[O-]

Canonical_SMILES OC1=C(C(=O)C(=C(C1=O)c1c[nH]c2c1cccc2)O)c1c[nH]c2c1cccc2

InChI 1/C22H14N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25,28H/p-1/fC22H13N2O4/h25h/q-1

InChI_3D 1S/C22H14N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25,28H

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,20,23,24,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,22)(20,21)(23,24)(25,28)(26,27)/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCCCNNO-OOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14;d17;d18;s17s20;s18s19;s9s15;s10s16;s19;d21;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s24;s28;/rC:;7.0799,-5.875,0;0,1.0058,0;7.0755,-6.8808,0;.868,-.4978,0;6.2141,-5.3734,0;.868,1.5138,0;6.2053,-7.3849,0;3.2858,.5023,0;3.7919,-6.3628,0;1.736,-.0012,0;5.3439,-5.8661,0;2.6938,-.3125,0;4.3875,-5.5506,0;1.736,1.0058,0;5.3395,-6.8731,0;3.2345,-1.9769,0;3.8541,-3.8839,0;4.2174,-2.1873,0;2.8712,-3.6734,0;2.5664,-2.721,0;4.5322,-3.1419,0;2.6938,1.3169,0;4.3803,-7.18,0;4.8855,-1.4432,0;1.5886,-2.5116,0;5.5101,-3.3513,0;2.1999,-4.4146,0;-.4327,-.2506,0;7.5137,-5.6263,0;-.4337,1.2545,0;7.5081,-7.1314,0;.8677,-.9978,0;6.2166,-4.8734,0;.868,2.0138,0;6.2031,-7.8849,0;3.7858,.5023,0;3.2919,-6.3606,0;2.8483,1.7924,0;4.2237,-7.6549,0;2.353,-4.8906,0;

Duplicates ChEBI192553

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192553.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192553.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192553.sdf

Formula	C₂₂H₁₃N₂O₄
MW	369.36
InChIKey	HNGJGZFTQRJUIF-YGCIBUKRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.0394
PSA	106.18
MR	105.709
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.50418
PM7_Total_Energy_ev	-4431.33255
PM7_Electronic_Energy_ev	-34211.24054
PM7_Dipole_Debye	5.44317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.621
PM7_LUMO_Energy_ev	2.186
PM7_COSMO_Area_square_ang	356.82
PM7_COSMO_Volue_cubic_ang	408.37
PM7_Electron_Affinity_ev	-2.186
PM7_Ionization_Energy_ev	4.621
PM7_Energy_Gap_ev	6.807
PM7_Global_Hardness_ev	3.4035
PM7_Global_Softness_ev	0.2938151902453357
PM7_Chemical_Potential_ev	-1.2175
PM7_Electronigativity_ev	1.2175
PM7_Back_Donation_Energy_ev	-0.850875
PM7_Electrophilicity_ev	0.21776204642280006
OPENEYE_Name	4-hydroxy-2,5-bis(1~{H}-indol-3-yl)-3,6-dioxo-cyclohexa-1,4-dien-1-olate
SMILES	c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)C(=C(C3=O)O)c4c[nH]c5c4cccc5)[O-]
Canonical_SMILES	OC1=C(C(=O)C(=C(C1=O)c1c[nH]c2c1cccc2)O)c1c[nH]c2c1cccc2
InChI	1/C22H14N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25,28H/p-1/fC22H13N2O4/h25h/q-1
InChI_3D	1S/C22H14N2O4/c25-19-17(13-9-23-15-7-3-1-5-11(13)15)20(26)22(28)18(21(19)27)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25,28H
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,20,23,24,25,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,22)(20,21)(23,24)(25,28)(26,27)/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCCCNNO-OOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14;d17;d18;s17s20;s18s19;s9s15;s10s16;s19;d21;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s24;s28;/rC:;7.0799,-5.875,0;0,1.0058,0;7.0755,-6.8808,0;.868,-.4978,0;6.2141,-5.3734,0;.868,1.5138,0;6.2053,-7.3849,0;3.2858,.5023,0;3.7919,-6.3628,0;1.736,-.0012,0;5.3439,-5.8661,0;2.6938,-.3125,0;4.3875,-5.5506,0;1.736,1.0058,0;5.3395,-6.8731,0;3.2345,-1.9769,0;3.8541,-3.8839,0;4.2174,-2.1873,0;2.8712,-3.6734,0;2.5664,-2.721,0;4.5322,-3.1419,0;2.6938,1.3169,0;4.3803,-7.18,0;4.8855,-1.4432,0;1.5886,-2.5116,0;5.5101,-3.3513,0;2.1999,-4.4146,0;-.4327,-.2506,0;7.5137,-5.6263,0;-.4337,1.2545,0;7.5081,-7.1314,0;.8677,-.9978,0;6.2166,-4.8734,0;.868,2.0138,0;6.2031,-7.8849,0;3.7858,.5023,0;3.2919,-6.3606,0;2.8483,1.7924,0;4.2237,-7.6549,0;2.353,-4.8906,0;
Duplicates	ChEBI192553
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192553.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192553.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192553.sdf