CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107975_s0_t1 (8534)

Formula C₉H₉NO₃

MW 179.18

InChIKey VMSZUQGERQWZBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP -0.9057

PSA 66.73

MR 49.2478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.5656

PM7_Total_Energy_ev -2297.52756

PM7_Electronic_Energy_ev -12175.91933

PM7_Dipole_Debye 5.4731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.109

PM7_LUMO_Energy_ev -1.652

PM7_COSMO_Area_square_ang 196.25

PM7_COSMO_Volue_cubic_ang 202.65

PM7_Electron_Affinity_ev 1.652

PM7_Ionization_Energy_ev 10.109

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -5.8805

PM7_Electronigativity_ev 5.8805

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 4.088953559181743

OPENEYE_Name (2~{S},3~{S})-3-hydroxy-2-methyl-3,7-dihydro-2~{H}-indole-5,6-dione

SMILES C1=C2C(=NC(C2O)C)CC(=O)C1=O

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

InChI 1/C9H9NO3/c1-4-9(13)5-2-7(11)8(12)3-6(5)10-4/h2,4,9,13H,3H2,1H3

InChI_3D 1S/C9H9NO3/c1-4-9(13)5-2-7(11)8(12)3-6(5)10-4/h2,4,9,13H,3H2,1H3/t4-,9+/m0/s1

AuxInfo 1/0/N:9,1,2,8,3,5,6,4,7,10,11,12,13/rA:22cCCCCCCCCCNOOOHHHHHHHHH/rB:;d1;s2;s2s3;s1s4;s3;s7;s8;d5s8;d6;d4;s7;s1;s2;s2;s7;s8;s9;s9;s9;s13;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;4.5862,1.6734,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;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;4.9208,1.3018,0;4.2516,2.0449,0;4.9578,2.008,0;4.2093,-1.6876,0;

Duplicates CHEMBL107975_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107975_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107975_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107975_s0_t1.sdf

Formula	C₉H₉NO₃
MW	179.18
InChIKey	VMSZUQGERQWZBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	-0.9057
PSA	66.73
MR	49.2478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.5656
PM7_Total_Energy_ev	-2297.52756
PM7_Electronic_Energy_ev	-12175.91933
PM7_Dipole_Debye	5.4731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.109
PM7_LUMO_Energy_ev	-1.652
PM7_COSMO_Area_square_ang	196.25
PM7_COSMO_Volue_cubic_ang	202.65
PM7_Electron_Affinity_ev	1.652
PM7_Ionization_Energy_ev	10.109
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-5.8805
PM7_Electronigativity_ev	5.8805
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	4.088953559181743
OPENEYE_Name	(2~{S},3~{S})-3-hydroxy-2-methyl-3,7-dihydro-2~{H}-indole-5,6-dione
SMILES	C1=C2C(=NC(C2O)C)CC(=O)C1=O
Canonical_SMILES	C[C@@H]1N=C2C(=CC(=O)C(=O)C2)[C@@H]1O
InChI	1/C9H9NO3/c1-4-9(13)5-2-7(11)8(12)3-6(5)10-4/h2,4,9,13H,3H2,1H3
InChI_3D	1S/C9H9NO3/c1-4-9(13)5-2-7(11)8(12)3-6(5)10-4/h2,4,9,13H,3H2,1H3/t4-,9+/m0/s1
AuxInfo	1/0/N:9,1,2,8,3,5,6,4,7,10,11,12,13/rA:22cCCCCCCCCCNOOOHHHHHHHHH/rB:;d1;s2;s2s3;s1s4;s3;s7;s8;d5s8;d6;d4;s7;s1;s2;s2;s7;s8;s9;s9;s9;s13;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;4.5862,1.6734,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;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;4.9208,1.3018,0;4.2516,2.0449,0;4.9578,2.008,0;4.2093,-1.6876,0;
Duplicates	CHEMBL107975_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107975_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107975_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107975_s0_t1.sdf