CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4774 (1941)

Formula C₁₆H₁₆O₄

MW 272.3

InChIKey IAJIIJBMBCZPSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.5681

PSA 52.6

MR 73.741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.4748

PM7_Total_Energy_ev -3361.51318

PM7_Electronic_Energy_ev -23618.28928

PM7_Dipole_Debye 2.23274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.887

PM7_LUMO_Energy_ev -1.732

PM7_COSMO_Area_square_ang 281.2

PM7_COSMO_Volue_cubic_ang 315.97

PM7_Electron_Affinity_ev 1.732

PM7_Ionization_Energy_ev 9.887

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -5.8095

PM7_Electronigativity_ev 5.8095

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 4.138600889025138

OPENEYE_Name (1~{R},3~{S})-9-methoxy-1,3-dimethyl-3,4-dihydro-1~{H}-benzo[g]isochromene-5,10-dione

SMILES c1cc2c(c(c1)OC)C(=O)C3=C(C2=O)CC(OC3C)C

Canonical_SMILES COc1cccc2c1C(=O)C1=C(C2=O)C[C@@H](O[C@@H]1C)C

InChI 1/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3

InChI_3D 1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1

AuxInfo 1/0/N:15,14,16,1,2,3,11,13,12,4,9,6,10,5,7,8,17,18,20,19/rA:36cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8d9;s9;s10;s11;s12;s13;;d7;d8;s12s13;s6s16;s1;s2;s3;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;.8679,.5078,0;0,-1.0056,0;1.7358,0,0;1.7371,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;4.3415,.5093,0;4.3422,-1.5069,0;5.2154,.0028,0;5.4651,-2.8491,0;6.9387,-.3016,0;.0014,-3.0031,0;2.5985,1.5067,0;2.6028,-2.5045,0;5.2158,-1.0053,0;.8676,-2.5034,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2562,0;4.019,.8914,0;4.6627,.8925,0;4.0206,-1.8897,0;5.3869,.4725,0;5.8486,-2.5283,0;5.0816,-3.17,0;5.7859,-3.2326,0;7.0257,.1908,0;6.8518,-.794,0;7.4311,-.3886,0;-.2485,-2.57,0;-.4317,-3.253,0;.2513,-3.4362,0;

Duplicates ChEBI4774

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4774.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4774.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4774.sdf

Formula	C₁₆H₁₆O₄
MW	272.3
InChIKey	IAJIIJBMBCZPSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.5681
PSA	52.6
MR	73.741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.4748
PM7_Total_Energy_ev	-3361.51318
PM7_Electronic_Energy_ev	-23618.28928
PM7_Dipole_Debye	2.23274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.887
PM7_LUMO_Energy_ev	-1.732
PM7_COSMO_Area_square_ang	281.2
PM7_COSMO_Volue_cubic_ang	315.97
PM7_Electron_Affinity_ev	1.732
PM7_Ionization_Energy_ev	9.887
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-5.8095
PM7_Electronigativity_ev	5.8095
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	4.138600889025138
OPENEYE_Name	(1~{R},3~{S})-9-methoxy-1,3-dimethyl-3,4-dihydro-1~{H}-benzo[g]isochromene-5,10-dione
SMILES	c1cc2c(c(c1)OC)C(=O)C3=C(C2=O)CC(OC3C)C
Canonical_SMILES	COc1cccc2c1C(=O)C1=C(C2=O)C[C@@H](O[C@@H]1C)C
InChI	1/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3
InChI_3D	1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1
AuxInfo	1/0/N:15,14,16,1,2,3,11,13,12,4,9,6,10,5,7,8,17,18,20,19/rA:36cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8d9;s9;s10;s11;s12;s13;;d7;d8;s12s13;s6s16;s1;s2;s3;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;.8679,.5078,0;0,-1.0056,0;1.7358,0,0;1.7371,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;4.3415,.5093,0;4.3422,-1.5069,0;5.2154,.0028,0;5.4651,-2.8491,0;6.9387,-.3016,0;.0014,-3.0031,0;2.5985,1.5067,0;2.6028,-2.5045,0;5.2158,-1.0053,0;.8676,-2.5034,0;-.4337,.2487,0;.8679,1.0078,0;-.4327,-1.2562,0;4.019,.8914,0;4.6627,.8925,0;4.0206,-1.8897,0;5.3869,.4725,0;5.8486,-2.5283,0;5.0816,-3.17,0;5.7859,-3.2326,0;7.0257,.1908,0;6.8518,-.794,0;7.4311,-.3886,0;-.2485,-2.57,0;-.4317,-3.253,0;.2513,-3.4362,0;
Duplicates	ChEBI4774
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4774.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4774.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4774.sdf