CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4327_t0 (1699)

Formula C₁₈H₁₆O₄

MW 296.32

InChIKey VOEVEGYLKQKGLZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.4561

PSA 67.51

MR 84.2398

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.75801

PM7_Total_Energy_ev -3607.29435

PM7_Electronic_Energy_ev -26012.96958

PM7_Dipole_Debye 7.81879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 303.36

PM7_COSMO_Volue_cubic_ang 346.68

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -5.1765

PM7_Electronigativity_ev 5.1765

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 3.4429079082615957

OPENEYE_Name 5-hydroxy-6,8,8-trimethyl-2-phenyl-chromene-4,7-dione

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)C(C(=O)C(=C3O)C)(C)C

Canonical_SMILES CC1=C(O)c2c(=O)cc(oc2C(C1=O)(C)C)c1ccccc1

InChI 1/C18H16O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-9,20H,1-3H3

InChI_3D 1S/C18H16O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-9,20H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,5,7,10,6,13,8,9,11,14,12,15,19,22,20,21/E:(2,3)(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;;;s9d10;d9;s7s9;s10;s12s14;s10;s15;s15;d13;d14;s8s12;s11;s1;s2;s3;s4;s5;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;4.3446,1.5014,0;3.4761,-.0036,0;3.4774,1.0034,0;1.736,-.0012,0;;.868,-.4978,0;1.7374,1.0057,0;2.6026,-.5032,0;0,1.0057,0;.868,1.5138,0;-1.5143,-.8772,0;-.2599,2.8519,0;1.9949,2.8527,0;2.5998,-1.5032,0;-.8675,1.5031,0;2.6052,1.5109,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;3.9084,-.2548,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-.6422,2.5296,0;.1224,3.1741,0;-.5821,3.2342,0;1.6124,3.1746,0;2.3775,2.5307,0;2.3169,3.2352,0;1.3004,-1.748,0;

Duplicates ChEBI4327_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4327_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4327_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4327_t0.sdf

Formula	C₁₈H₁₆O₄
MW	296.32
InChIKey	VOEVEGYLKQKGLZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.4561
PSA	67.51
MR	84.2398
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.75801
PM7_Total_Energy_ev	-3607.29435
PM7_Electronic_Energy_ev	-26012.96958
PM7_Dipole_Debye	7.81879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	303.36
PM7_COSMO_Volue_cubic_ang	346.68
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-5.1765
PM7_Electronigativity_ev	5.1765
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	3.4429079082615957
OPENEYE_Name	5-hydroxy-6,8,8-trimethyl-2-phenyl-chromene-4,7-dione
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)C(C(=O)C(=C3O)C)(C)C
Canonical_SMILES	CC1=C(O)c2c(=O)cc(oc2C(C1=O)(C)C)c1ccccc1
InChI	1/C18H16O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-9,20H,1-3H3
InChI_3D	1S/C18H16O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-9,20H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,5,7,10,6,13,8,9,11,14,12,15,19,22,20,21/E:(2,3)(5,6)(7,8)/rA:38nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;;;s9d10;d9;s7s9;s10;s12s14;s10;s15;s15;d13;d14;s8s12;s11;s1;s2;s3;s4;s5;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;4.3446,1.5014,0;3.4761,-.0036,0;3.4774,1.0034,0;1.736,-.0012,0;;.868,-.4978,0;1.7374,1.0057,0;2.6026,-.5032,0;0,1.0057,0;.868,1.5138,0;-1.5143,-.8772,0;-.2599,2.8519,0;1.9949,2.8527,0;2.5998,-1.5032,0;-.8675,1.5031,0;2.6052,1.5109,0;.8675,-1.4978,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;3.9084,-.2548,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-.6422,2.5296,0;.1224,3.1741,0;-.5821,3.2342,0;1.6124,3.1746,0;2.3775,2.5307,0;2.3169,3.2352,0;1.3004,-1.748,0;
Duplicates	ChEBI4327_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4327_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4327_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4327_t0.sdf