CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8731 (3916)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey RWYDRASBOZUJPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

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 1.69

logP 2.9828

PSA 79.9

MR 80.46

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.90617

PM7_Total_Energy_ev -3630.35189

PM7_Electronic_Energy_ev -24654.55933

PM7_Dipole_Debye 3.45627

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 289.37

PM7_COSMO_Volue_cubic_ang 316.48

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -4.5375

PM7_Electronigativity_ev 4.5375

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 2.75436872909699

OPENEYE_Name 5,6-dihydroxy-8-methoxy-2,9-dimethyl-benzo[g]chromen-4-one

SMILES c1c2c(c(cc(c2C)OC)O)c(c3c1oc(cc3=O)C)O

Canonical_SMILES COc1cc(O)c2c(c1C)cc1c(c2O)c(=O)cc(o1)C

InChI 1/C16H14O5/c1-7-4-10(17)15-13(21-7)5-9-8(2)12(20-3)6-11(18)14(9)16(15)19/h4-6,18-19H,1-3H3

InChI_3D 1S/C16H14O5/c1-7-4-10(17)15-13(21-7)5-9-8(2)12(20-3)6-11(18)14(9)16(15)19/h4-6,18-19H,1-3H3

AuxInfo 1/0/N:15,14,16,11,1,2,13,6,3,12,8,9,7,4,5,10,17,19,20,21,18/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s3;;s3;s1d5;d2s4;s2d6;d4s5;;s5s11;d11;s6;s13;;d12;s7s13;s8;s10;s9s16;s1;s2;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;/rC:-2.6116,-1.5073,0;;-1.7416,-1.0087,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-.8732,-1.5097,0;-3.4783,-1.0084,0;-.8739,.5065,0;.0004,-1.0081,0;-2.6142,.5039,0;-5.2154,-.0028,0;-4.3475,.505,0;-5.2154,-1.0084,0;-.8742,-2.5097,0;-6.0807,-1.5096,0;1.5141,-2.8846,0;-4.3475,1.505,0;-4.3475,-1.5062,0;-.8756,1.5065,0;-2.6169,1.5039,0;1.5151,-1.8846,0;-2.6121,-2.0073,0;.4332,.2497,0;-5.6491,.2459,0;-1.3742,-2.5092,0;-.3742,-2.5102,0;-.8747,-3.0097,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;-6.5134,-1.7602,0;1.0141,-2.8841,0;2.0141,-2.8851,0;1.5136,-3.3846,0;-1.3091,1.7557,0;-3.0505,1.7527,0;

Duplicates ChEBI8731

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8731.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8731.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8731.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	RWYDRASBOZUJPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
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	1.69
logP	2.9828
PSA	79.9
MR	80.46
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.90617
PM7_Total_Energy_ev	-3630.35189
PM7_Electronic_Energy_ev	-24654.55933
PM7_Dipole_Debye	3.45627
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	289.37
PM7_COSMO_Volue_cubic_ang	316.48
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-4.5375
PM7_Electronigativity_ev	4.5375
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	2.75436872909699
OPENEYE_Name	5,6-dihydroxy-8-methoxy-2,9-dimethyl-benzo[g]chromen-4-one
SMILES	c1c2c(c(cc(c2C)OC)O)c(c3c1oc(cc3=O)C)O
Canonical_SMILES	COc1cc(O)c2c(c1C)cc1c(c2O)c(=O)cc(o1)C
InChI	1/C16H14O5/c1-7-4-10(17)15-13(21-7)5-9-8(2)12(20-3)6-11(18)14(9)16(15)19/h4-6,18-19H,1-3H3
InChI_3D	1S/C16H14O5/c1-7-4-10(17)15-13(21-7)5-9-8(2)12(20-3)6-11(18)14(9)16(15)19/h4-6,18-19H,1-3H3
AuxInfo	1/0/N:15,14,16,11,1,2,13,6,3,12,8,9,7,4,5,10,17,19,20,21,18/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s3;;s3;s1d5;d2s4;s2d6;d4s5;;s5s11;d11;s6;s13;;d12;s7s13;s8;s10;s9s16;s1;s2;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;/rC:-2.6116,-1.5073,0;;-1.7416,-1.0087,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-.8732,-1.5097,0;-3.4783,-1.0084,0;-.8739,.5065,0;.0004,-1.0081,0;-2.6142,.5039,0;-5.2154,-.0028,0;-4.3475,.505,0;-5.2154,-1.0084,0;-.8742,-2.5097,0;-6.0807,-1.5096,0;1.5141,-2.8846,0;-4.3475,1.505,0;-4.3475,-1.5062,0;-.8756,1.5065,0;-2.6169,1.5039,0;1.5151,-1.8846,0;-2.6121,-2.0073,0;.4332,.2497,0;-5.6491,.2459,0;-1.3742,-2.5092,0;-.3742,-2.5102,0;-.8747,-3.0097,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;-6.5134,-1.7602,0;1.0141,-2.8841,0;2.0141,-2.8851,0;1.5136,-3.3846,0;-1.3091,1.7557,0;-3.0505,1.7527,0;
Duplicates	ChEBI8731
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8731.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8731.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8731.sdf