CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111079_s0_t1 (12022)

Formula C₉H₆NO₅

MW 208.15

InChIKey MDHOCABOTGMECA-QUXOLWPWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.18

logP -1.841

PSA 104.03

MR 51.0196

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.41605

PM7_Total_Energy_ev -2849.78252

PM7_Electronic_Energy_ev -14961.59216

PM7_Dipole_Debye 9.92299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.717

PM7_LUMO_Energy_ev 1.134

PM7_COSMO_Area_square_ang 206.85

PM7_COSMO_Volue_cubic_ang 214.76

PM7_Electron_Affinity_ev -1.134

PM7_Ionization_Energy_ev 5.717

PM7_Energy_Gap_ev 6.851

PM7_Global_Hardness_ev 3.4255

PM7_Global_Softness_ev 0.29192818566632606

PM7_Chemical_Potential_ev -2.2915

PM7_Electronigativity_ev 2.2915

PM7_Back_Donation_Energy_ev -0.856375

PM7_Electrophilicity_ev 0.766453400963363

OPENEYE_Name (2~{R},3~{S})-3-hydroxy-5,6-dioxo-3,7-dihydro-2~{H}-indole-2-carboxylate

SMILES C1=C2C(=NC(C2O)C(=O)[O-])CC(=O)C1=O

Canonical_SMILES OC(=O)[C@@H]1N=C2C(=CC(=O)C(=O)C2)[C@@H]1O

InChI 1/C9H7NO5/c11-5-1-3-4(2-6(5)12)10-7(8(3)13)9(14)15/h1,7-8,13H,2H2,(H,14,15)/p-1/fC9H6NO5/q-1

InChI_3D 1S/C9H7NO5/c11-5-1-3-4(2-6(5)12)10-7(8(3)13)9(14)15/h1,7-8,13H,2H2,(H,14,15)/t7-,8+/m1/s1

AuxInfo 1/1/N:1,2,3,5,6,4,9,8,7,10,11,13,15,12,14/E:(14,15)/F:m/E:m/rA:21cCCCCCCCCCNOOOO-OHHHHHH/rB:;d1;s2;s2s3;s1s4;;s3;s7s8;d5s9;d6;d7;d4;s7;s8;s1;s2;s2;s8;s9;s15;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;4.0289,1.1715,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.8653,-.5013,0;4.98,.8626,0;-.8675,1.5032,0;3.8209,2.1496,0;4.2093,-1.1876,0;.8677,-.9978,0;.5459,1.8962,0;1.1901,1.8962,0;2.4904,-.7693,0;3.6574,.1677,0;4.2093,-1.6876,0;

Duplicates CHEMBL111079_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111079_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111079_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111079_s0_t1.sdf

Formula	C₉H₆NO₅
MW	208.15
InChIKey	MDHOCABOTGMECA-QUXOLWPWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.18
logP	-1.841
PSA	104.03
MR	51.0196
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.41605
PM7_Total_Energy_ev	-2849.78252
PM7_Electronic_Energy_ev	-14961.59216
PM7_Dipole_Debye	9.92299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.717
PM7_LUMO_Energy_ev	1.134
PM7_COSMO_Area_square_ang	206.85
PM7_COSMO_Volue_cubic_ang	214.76
PM7_Electron_Affinity_ev	-1.134
PM7_Ionization_Energy_ev	5.717
PM7_Energy_Gap_ev	6.851
PM7_Global_Hardness_ev	3.4255
PM7_Global_Softness_ev	0.29192818566632606
PM7_Chemical_Potential_ev	-2.2915
PM7_Electronigativity_ev	2.2915
PM7_Back_Donation_Energy_ev	-0.856375
PM7_Electrophilicity_ev	0.766453400963363
OPENEYE_Name	(2~{R},3~{S})-3-hydroxy-5,6-dioxo-3,7-dihydro-2~{H}-indole-2-carboxylate
SMILES	C1=C2C(=NC(C2O)C(=O)[O-])CC(=O)C1=O
Canonical_SMILES	OC(=O)[C@@H]1N=C2C(=CC(=O)C(=O)C2)[C@@H]1O
InChI	1/C9H7NO5/c11-5-1-3-4(2-6(5)12)10-7(8(3)13)9(14)15/h1,7-8,13H,2H2,(H,14,15)/p-1/fC9H6NO5/q-1
InChI_3D	1S/C9H7NO5/c11-5-1-3-4(2-6(5)12)10-7(8(3)13)9(14)15/h1,7-8,13H,2H2,(H,14,15)/t7-,8+/m1/s1
AuxInfo	1/1/N:1,2,3,5,6,4,9,8,7,10,11,13,15,12,14/E:(14,15)/F:m/E:m/rA:21cCCCCCCCCCNOOOO-OHHHHHH/rB:;d1;s2;s2s3;s1s4;;s3;s7s8;d5s9;d6;d7;d4;s7;s8;s1;s2;s2;s8;s9;s15;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;4.0289,1.1715,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;-.8653,-.5013,0;4.98,.8626,0;-.8675,1.5032,0;3.8209,2.1496,0;4.2093,-1.1876,0;.8677,-.9978,0;.5459,1.8962,0;1.1901,1.8962,0;2.4904,-.7693,0;3.6574,.1677,0;4.2093,-1.6876,0;
Duplicates	CHEMBL111079_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111079_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111079_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111079_s0_t1.sdf