CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107975_s0_t0 (8533)

Formula C₉H₉NO₃

MW 179.18

InChIKey GMQLCMNNJWEWDB-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 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.99

logP -0.423

PSA 69.89

MR 50.1456

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.89815

PM7_Total_Energy_ev -2297.43296

PM7_Electronic_Energy_ev -12160.56098

PM7_Dipole_Debye 3.43798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.927

PM7_LUMO_Energy_ev -1.959

PM7_COSMO_Area_square_ang 196.45

PM7_COSMO_Volue_cubic_ang 202.3

PM7_Electron_Affinity_ev 1.959

PM7_Ionization_Energy_ev 9.927

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -5.943

PM7_Electronigativity_ev 5.943

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 4.432636671686747

OPENEYE_Name (2~{S},3~{S})-3,6-dihydroxy-2-methyl-2,3-dihydroindol-5-one

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

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

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

InChI_3D 1S/C9H9NO3/c1-4-9(13)5-2-7(11)8(12)3-6(5)10-4/h2-4,9,12-13H,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;d2;s2s3;s1s4;s3;s7;s8;d5s8;d6;s4;s7;s1;s2;s7;s8;s9;s9;s9;s12;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;.868,2.0138,0;2.4904,-.7693,0;3.6574,.1677,0;4.9208,1.3018,0;4.2516,2.0449,0;4.9578,2.008,0;-1.2998,1.252,0;4.2093,-1.6876,0;

Duplicates CHEMBL107975_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107975_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107975_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107975_s0_t0.sdf

Formula	C₉H₉NO₃
MW	179.18
InChIKey	GMQLCMNNJWEWDB-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	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.99
logP	-0.423
PSA	69.89
MR	50.1456
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.89815
PM7_Total_Energy_ev	-2297.43296
PM7_Electronic_Energy_ev	-12160.56098
PM7_Dipole_Debye	3.43798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.927
PM7_LUMO_Energy_ev	-1.959
PM7_COSMO_Area_square_ang	196.45
PM7_COSMO_Volue_cubic_ang	202.3
PM7_Electron_Affinity_ev	1.959
PM7_Ionization_Energy_ev	9.927
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-5.943
PM7_Electronigativity_ev	5.943
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	4.432636671686747
OPENEYE_Name	(2~{S},3~{S})-3,6-dihydroxy-2-methyl-2,3-dihydroindol-5-one
SMILES	C1=C2C(=NC(C2O)C)C=C(C1=O)O
Canonical_SMILES	C[C@@H]1N=C2C(=CC(=O)C(=C2)O)[C@@H]1O
InChI	1/C9H9NO3/c1-4-9(13)5-2-7(11)8(12)3-6(5)10-4/h2-4,9,12-13H,1H3
InChI_3D	1S/C9H9NO3/c1-4-9(13)5-2-7(11)8(12)3-6(5)10-4/h2-4,9,12-13H,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;d2;s2s3;s1s4;s3;s7;s8;d5s8;d6;s4;s7;s1;s2;s7;s8;s9;s9;s9;s12;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;.868,2.0138,0;2.4904,-.7693,0;3.6574,.1677,0;4.9208,1.3018,0;4.2516,2.0449,0;4.9578,2.008,0;-1.2998,1.252,0;4.2093,-1.6876,0;
Duplicates	CHEMBL107975_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107975_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107975_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107975_s0_t0.sdf