CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182892 (97816)

Formula C₁₅H₁₄O₃

MW 242.27

InChIKey PJWHOPKRRBUSDH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.9087

PSA 43.37

MR 67.287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.64683

PM7_Total_Energy_ev -2916.88728

PM7_Electronic_Energy_ev -19405.66347

PM7_Dipole_Debye 0.53264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.562

PM7_LUMO_Energy_ev -1.587

PM7_COSMO_Area_square_ang 257.23

PM7_COSMO_Volue_cubic_ang 282.9

PM7_Electron_Affinity_ev 1.587

PM7_Ionization_Energy_ev 9.562

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -5.5745

PM7_Electronigativity_ev 5.5745

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 3.89655802507837

OPENEYE_Name 2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

SMILES c1ccc2c(c1)C(=O)C3=C(C2=O)OC(CC3)(C)C

Canonical_SMILES O=C1C2=C(CCC(O2)(C)C)C(=O)c2c1cccc2

InChI 1/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3

InChI_3D 1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3

AuxInfo 1/0/N:14,15,1,2,3,4,11,12,5,6,9,7,8,10,13,16,17,18/E:(1,2)/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;s9;s11;s12;s13;s13;d7;d8;s10s13;s1;s2;s3;s4;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;0,-1.0056,0;.8679,.5078,0;.8679,-1.5034,0;1.7358,0,0;1.7371,-1.0056,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.5985,1.5067,0;2.6028,-2.5045,0;4.3422,-1.5069,0;-.4337,.2487,0;-.4327,-1.2562,0;.8679,1.0078,0;.8677,-2.0034,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;5.7078,-.0842,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;

Duplicates ChEBI182892

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182892.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182892.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182892.sdf

Formula	C₁₅H₁₄O₃
MW	242.27
InChIKey	PJWHOPKRRBUSDH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.9087
PSA	43.37
MR	67.287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.64683
PM7_Total_Energy_ev	-2916.88728
PM7_Electronic_Energy_ev	-19405.66347
PM7_Dipole_Debye	0.53264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.562
PM7_LUMO_Energy_ev	-1.587
PM7_COSMO_Area_square_ang	257.23
PM7_COSMO_Volue_cubic_ang	282.9
PM7_Electron_Affinity_ev	1.587
PM7_Ionization_Energy_ev	9.562
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-5.5745
PM7_Electronigativity_ev	5.5745
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	3.89655802507837
OPENEYE_Name	2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
SMILES	c1ccc2c(c1)C(=O)C3=C(C2=O)OC(CC3)(C)C
Canonical_SMILES	O=C1C2=C(CCC(O2)(C)C)C(=O)c2c1cccc2
InChI	1/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
InChI_3D	1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
AuxInfo	1/0/N:14,15,1,2,3,4,11,12,5,6,9,7,8,10,13,16,17,18/E:(1,2)/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;s9;s11;s12;s13;s13;d7;d8;s10s13;s1;s2;s3;s4;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;0,-1.0056,0;.8679,.5078,0;.8679,-1.5034,0;1.7358,0,0;1.7371,-1.0056,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.5985,1.5067,0;2.6028,-2.5045,0;4.3422,-1.5069,0;-.4337,.2487,0;-.4327,-1.2562,0;.8679,1.0078,0;.8677,-2.0034,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;5.7078,-.0842,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;
Duplicates	ChEBI182892
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182892.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182892.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182892.sdf