CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110031 (10818)

Formula C₁₄H₁₅NO₄

MW 261.28

InChIKey PFGYSGGDSPSARJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 1.533

PSA 68.53

MR 67.9808

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.30262

PM7_Total_Energy_ev -3287.22915

PM7_Electronic_Energy_ev -22260.35414

PM7_Dipole_Debye 4.7203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev -1.568

PM7_COSMO_Area_square_ang 271.5

PM7_COSMO_Volue_cubic_ang 302.02

PM7_Electron_Affinity_ev 1.568

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -5.507

PM7_Electronigativity_ev 5.507

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 3.849587331810104

OPENEYE_Name 1-cyclopropyl-3-(hydroxymethyl)-5-methoxy-2-methyl-indole-4,7-dione

SMILES c12c(c(n(c1C(=O)C=C(C2=O)OC)C3CC3)C)CO

Canonical_SMILES COC1=CC(=O)c2c(C1=O)c(CO)c(n2C1CC1)C

InChI 1/C14H15NO4/c1-7-9(6-16)12-13(15(7)8-3-4-8)10(17)5-11(19-2)14(12)18/h5,8,16H,3-4,6H2,1-2H3

InChI_3D 1S/C14H15NO4/c1-7-9(6-16)12-13(15(7)8-3-4-8)10(17)5-11(19-2)14(12)18/h5,8,16H,3-4,6H2,1-2H3

AuxInfo 1/0/N:12,13,9,10,5,14,4,11,2,7,8,1,3,6,15,18,17,16,19/E:(3,4)/rA:34nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s3s5;d5s6;;s9;s9s10;s4;;s2;s3s4s11;d6;d7;s14;s8s13;s5;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;/rC:1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;2.3503,3.4522,0;3.1981,3.9825,0;3.2346,2.9813,0;4.2858,.5024,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;-.8653,-.5013,0;-.4337,1.2545,0;2.0157,3.8238,0;2.0423,3.0583,0;3.6871,4.087,0;3.0105,4.4459,0;3.7297,2.912,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.8008,-2.3186,0;

Duplicates CHEMBL110031

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110031.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110031.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110031.sdf

Formula	C₁₄H₁₅NO₄
MW	261.28
InChIKey	PFGYSGGDSPSARJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	1.533
PSA	68.53
MR	67.9808
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.30262
PM7_Total_Energy_ev	-3287.22915
PM7_Electronic_Energy_ev	-22260.35414
PM7_Dipole_Debye	4.7203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	-1.568
PM7_COSMO_Area_square_ang	271.5
PM7_COSMO_Volue_cubic_ang	302.02
PM7_Electron_Affinity_ev	1.568
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-5.507
PM7_Electronigativity_ev	5.507
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	3.849587331810104
OPENEYE_Name	1-cyclopropyl-3-(hydroxymethyl)-5-methoxy-2-methyl-indole-4,7-dione
SMILES	c12c(c(n(c1C(=O)C=C(C2=O)OC)C3CC3)C)CO
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)c(CO)c(n2C1CC1)C
InChI	1/C14H15NO4/c1-7-9(6-16)12-13(15(7)8-3-4-8)10(17)5-11(19-2)14(12)18/h5,8,16H,3-4,6H2,1-2H3
InChI_3D	1S/C14H15NO4/c1-7-9(6-16)12-13(15(7)8-3-4-8)10(17)5-11(19-2)14(12)18/h5,8,16H,3-4,6H2,1-2H3
AuxInfo	1/0/N:12,13,9,10,5,14,4,11,2,7,8,1,3,6,15,18,17,16,19/E:(3,4)/rA:34nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s3s5;d5s6;;s9;s9s10;s4;;s2;s3s4s11;d6;d7;s14;s8s13;s5;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;/rC:1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;2.3503,3.4522,0;3.1981,3.9825,0;3.2346,2.9813,0;4.2858,.5024,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.5138,0;3.3117,-2.2146,0;-.8653,-.5013,0;-.4337,1.2545,0;2.0157,3.8238,0;2.0423,3.0583,0;3.6871,4.087,0;3.0105,4.4459,0;3.7297,2.912,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.8008,-2.3186,0;
Duplicates	CHEMBL110031
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110031.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110031.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110031.sdf