CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8908 (3999)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey FPNKCZKRICBAKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.6744

PSA 79.9

MR 75.494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.48973

PM7_Total_Energy_ev -3480.40426

PM7_Electronic_Energy_ev -22509.22095

PM7_Dipole_Debye 3.12166

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 275.26

PM7_COSMO_Volue_cubic_ang 295.77

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 2.8532147519582245

OPENEYE_Name 5,6-dihydroxy-8-methoxy-2-methyl-benzo[g]chromen-4-one

SMILES c1c2cc(cc(c2c(c3c1oc(cc3=O)C)O)O)OC

Canonical_SMILES COc1cc2cc3oc(C)cc(=O)c3c(c2c(c1)O)O

InChI 1/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3

InChI_3D 1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3

AuxInfo 1/0/N:14,15,11,2,1,3,13,4,8,12,9,7,5,6,10,16,18,19,20,17/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;;s6s11;d11;s13;;d12;s7s13;s9;s10;s8s15;s1;s2;s3;s11;s14;s14;s14;s15;s15;s15;s18;s19;/rC:-2.6116,-1.5073,0;-.8732,-1.5097,0;;-1.7416,-1.0087,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-3.4783,-1.0084,0;.0004,-1.0081,0;-.8739,.5065,0;-2.6142,.5039,0;-5.2154,-.0028,0;-4.3475,.505,0;-5.2154,-1.0084,0;-6.0807,-1.5096,0;1.7325,-1.0098,0;-4.3475,1.505,0;-4.3475,-1.5062,0;-.8756,1.5065,0;-2.6169,1.5039,0;.8659,-1.509,0;-2.6121,-2.0073,0;-.8737,-2.0097,0;.4332,.2497,0;-5.6491,.2459,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;-6.5134,-1.7602,0;1.982,-1.4431,0;1.4829,-.5766,0;2.1657,-.7603,0;-1.3091,1.7557,0;-3.0506,1.7527,0;

Duplicates ChEBI8908

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8908.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8908.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8908.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	FPNKCZKRICBAKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.6744
PSA	79.9
MR	75.494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.48973
PM7_Total_Energy_ev	-3480.40426
PM7_Electronic_Energy_ev	-22509.22095
PM7_Dipole_Debye	3.12166
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	275.26
PM7_COSMO_Volue_cubic_ang	295.77
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	2.8532147519582245
OPENEYE_Name	5,6-dihydroxy-8-methoxy-2-methyl-benzo[g]chromen-4-one
SMILES	c1c2cc(cc(c2c(c3c1oc(cc3=O)C)O)O)OC
Canonical_SMILES	COc1cc2cc3oc(C)cc(=O)c3c(c2c(c1)O)O
InChI	1/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3
InChI_3D	1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3
AuxInfo	1/0/N:14,15,11,2,1,3,13,4,8,12,9,7,5,6,10,16,18,19,20,17/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;;s6s11;d11;s13;;d12;s7s13;s9;s10;s8s15;s1;s2;s3;s11;s14;s14;s14;s15;s15;s15;s18;s19;/rC:-2.6116,-1.5073,0;-.8732,-1.5097,0;;-1.7416,-1.0087,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-3.4783,-1.0084,0;.0004,-1.0081,0;-.8739,.5065,0;-2.6142,.5039,0;-5.2154,-.0028,0;-4.3475,.505,0;-5.2154,-1.0084,0;-6.0807,-1.5096,0;1.7325,-1.0098,0;-4.3475,1.505,0;-4.3475,-1.5062,0;-.8756,1.5065,0;-2.6169,1.5039,0;.8659,-1.509,0;-2.6121,-2.0073,0;-.8737,-2.0097,0;.4332,.2497,0;-5.6491,.2459,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;-6.5134,-1.7602,0;1.982,-1.4431,0;1.4829,-.5766,0;2.1657,-.7603,0;-1.3091,1.7557,0;-3.0506,1.7527,0;
Duplicates	ChEBI8908
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8908.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8908.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8908.sdf