CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107661_s0_t1 (8187)

Formula C₁₀H₈NO₄

MW 206.18

InChIKey OURVJSQOSVUDSA-NINSCGRWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.18

logP -0.4217

PSA 83.8

MR 54.7028

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.03391

PM7_Total_Energy_ev -2704.52716

PM7_Electronic_Energy_ev -14900.66725

PM7_Dipole_Debye 9.33533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.188

PM7_LUMO_Energy_ev 1.608

PM7_COSMO_Area_square_ang 212

PM7_COSMO_Volue_cubic_ang 228.14

PM7_Electron_Affinity_ev -1.608

PM7_Ionization_Energy_ev 5.188

PM7_Energy_Gap_ev 6.796

PM7_Global_Hardness_ev 3.398

PM7_Global_Softness_ev 0.2942907592701589

PM7_Chemical_Potential_ev -1.79

PM7_Electronigativity_ev 1.79

PM7_Back_Donation_Energy_ev -0.8495

PM7_Electrophilicity_ev 0.4714685108887581

OPENEYE_Name (2~{R})-2-methyl-5,6-dioxo-3,7-dihydroindole-2-carboxylate

SMILES C1=C2C(=NC(C2)(C(=O)[O-])C)CC(=O)C1=O

Canonical_SMILES O=C1C=C2C[C@](N=C2CC1=O)(C)C(=O)O

InChI 1/C10H9NO4/c1-10(9(14)15)4-5-2-7(12)8(13)3-6(5)11-10/h2H,3-4H2,1H3,(H,14,15)/p-1/fC10H8NO4/q-1

InChI_3D 1S/C10H9NO4/c1-10(9(14)15)4-5-2-7(12)8(13)3-6(5)11-10/h2H,3-4H2,1H3,(H,14,15)/t10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,3,5,6,4,7,9,11,12,14,13,15/E:(14,15)/F:m/E:m/rA:23cCCCCCCCCCCNOOOO-HHHHHHHH/rB:;d1;s2;s2s3;s1s4;;s3;s7s8;s9;d5s9;d6;d7;d4;s7;s1;s2;s2;s8;s8;s10;s10;s10;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;4.5863,-.6686,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;2.6938,1.3169,0;-.8653,-.5013,0;4.3785,-1.6468,0;-.8675,1.5032,0;5.5374,-.3596,0;.8677,-.9978,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;

Duplicates CHEMBL107661_s0_t1;CHEMBL2111701_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107661_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107661_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107661_s0_t1.sdf

Formula	C₁₀H₈NO₄
MW	206.18
InChIKey	OURVJSQOSVUDSA-NINSCGRWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.18
logP	-0.4217
PSA	83.8
MR	54.7028
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.03391
PM7_Total_Energy_ev	-2704.52716
PM7_Electronic_Energy_ev	-14900.66725
PM7_Dipole_Debye	9.33533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.188
PM7_LUMO_Energy_ev	1.608
PM7_COSMO_Area_square_ang	212
PM7_COSMO_Volue_cubic_ang	228.14
PM7_Electron_Affinity_ev	-1.608
PM7_Ionization_Energy_ev	5.188
PM7_Energy_Gap_ev	6.796
PM7_Global_Hardness_ev	3.398
PM7_Global_Softness_ev	0.2942907592701589
PM7_Chemical_Potential_ev	-1.79
PM7_Electronigativity_ev	1.79
PM7_Back_Donation_Energy_ev	-0.8495
PM7_Electrophilicity_ev	0.4714685108887581
OPENEYE_Name	(2~{R})-2-methyl-5,6-dioxo-3,7-dihydroindole-2-carboxylate
SMILES	C1=C2C(=NC(C2)(C(=O)[O-])C)CC(=O)C1=O
Canonical_SMILES	O=C1C=C2C[C@](N=C2CC1=O)(C)C(=O)O
InChI	1/C10H9NO4/c1-10(9(14)15)4-5-2-7(12)8(13)3-6(5)11-10/h2H,3-4H2,1H3,(H,14,15)/p-1/fC10H8NO4/q-1
InChI_3D	1S/C10H9NO4/c1-10(9(14)15)4-5-2-7(12)8(13)3-6(5)11-10/h2H,3-4H2,1H3,(H,14,15)/t10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,3,5,6,4,7,9,11,12,14,13,15/E:(14,15)/F:m/E:m/rA:23cCCCCCCCCCCNOOOO-HHHHHHHH/rB:;d1;s2;s2s3;s1s4;;s3;s7s8;s9;d5s9;d6;d7;d4;s7;s1;s2;s2;s8;s8;s10;s10;s10;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;4.5863,-.6686,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;2.6938,1.3169,0;-.8653,-.5013,0;4.3785,-1.6468,0;-.8675,1.5032,0;5.5374,-.3596,0;.8677,-.9978,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;
Duplicates	CHEMBL107661_s0_t1;CHEMBL2111701_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107661_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107661_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107661_s0_t1.sdf