CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110792 (11679)

Formula C₁₆H₁₇NO₅

MW 303.31

InChIKey JLZTWGZOQADIJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 2.2174

PSA 74.6

MR 77.9395

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.04952

PM7_Total_Energy_ev -3855.27679

PM7_Electronic_Energy_ev -27736.97856

PM7_Dipole_Debye 5.28147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev -1.467

PM7_COSMO_Area_square_ang 315.14

PM7_COSMO_Volue_cubic_ang 352.93

PM7_Electron_Affinity_ev 1.467

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -5.5445

PM7_Electronigativity_ev 5.5445

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 3.769648099325567

OPENEYE_Name ethyl 1-cyclopropyl-5-methoxy-2-methyl-4,7-dioxo-indole-3-carboxylate

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

Canonical_SMILES CCOC(=O)c1c(C)n(c2c1C(=O)C(=CC2=O)OC)C1CC1

InChI 1/C16H17NO5/c1-4-22-16(20)12-8(2)17(9-5-6-9)14-10(18)7-11(21-3)15(19)13(12)14/h7,9H,4-6H2,1-3H3

InChI_3D 1S/C16H17NO5/c1-4-22-16(20)12-8(2)17(9-5-6-9)14-10(18)7-11(21-3)15(19)13(12)14/h7,9H,4-6H2,1-3H3

AuxInfo 1/0/N:14,13,15,16,10,11,5,4,12,7,8,2,1,3,6,9,17,19,18,20,21,22/E:(5,6)/rA:39nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s3s5;d5s6;s2;;s10;s10s11;s4;;;s14;s3s4s12;d6;d7;d9;s8s15;s9s16;s5;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/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;;3.0028,-1.2636,0;2.3503,3.4522,0;3.1981,3.9825,0;3.2346,2.9813,0;4.2858,.5024,0;4.5988,-3.3737,0;-.8639,-1.5013,0;4.2899,-2.4226,0;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.5138,0;2.3336,-2.0067,0;-.8653,-.5013,0;3.9809,-1.4715,0;-.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;4.1233,-3.5282,0;5.0744,-3.2192,0;4.7533,-3.8492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.7654,-2.2681,0;3.8143,-2.5771,0;

Duplicates CHEMBL110792

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110792.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110792.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110792.sdf

Formula	C₁₆H₁₇NO₅
MW	303.31
InChIKey	JLZTWGZOQADIJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	2.2174
PSA	74.6
MR	77.9395
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.04952
PM7_Total_Energy_ev	-3855.27679
PM7_Electronic_Energy_ev	-27736.97856
PM7_Dipole_Debye	5.28147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	-1.467
PM7_COSMO_Area_square_ang	315.14
PM7_COSMO_Volue_cubic_ang	352.93
PM7_Electron_Affinity_ev	1.467
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-5.5445
PM7_Electronigativity_ev	5.5445
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	3.769648099325567
OPENEYE_Name	ethyl 1-cyclopropyl-5-methoxy-2-methyl-4,7-dioxo-indole-3-carboxylate
SMILES	c12c(c(n(c1C(=O)C=C(C2=O)OC)C3CC3)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(C)n(c2c1C(=O)C(=CC2=O)OC)C1CC1
InChI	1/C16H17NO5/c1-4-22-16(20)12-8(2)17(9-5-6-9)14-10(18)7-11(21-3)15(19)13(12)14/h7,9H,4-6H2,1-3H3
InChI_3D	1S/C16H17NO5/c1-4-22-16(20)12-8(2)17(9-5-6-9)14-10(18)7-11(21-3)15(19)13(12)14/h7,9H,4-6H2,1-3H3
AuxInfo	1/0/N:14,13,15,16,10,11,5,4,12,7,8,2,1,3,6,9,17,19,18,20,21,22/E:(5,6)/rA:39nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s3s5;d5s6;s2;;s10;s10s11;s4;;;s14;s3s4s12;d6;d7;d9;s8s15;s9s16;s5;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/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;;3.0028,-1.2636,0;2.3503,3.4522,0;3.1981,3.9825,0;3.2346,2.9813,0;4.2858,.5024,0;4.5988,-3.3737,0;-.8639,-1.5013,0;4.2899,-2.4226,0;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.5138,0;2.3336,-2.0067,0;-.8653,-.5013,0;3.9809,-1.4715,0;-.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;4.1233,-3.5282,0;5.0744,-3.2192,0;4.7533,-3.8492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.7654,-2.2681,0;3.8143,-2.5771,0;
Duplicates	CHEMBL110792
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110792.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110792.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110792.sdf