CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5982 (2601)

Formula C₁₄H₁₀O₆

MW 274.23

InChIKey DHIJSMOHBJPOJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 2.0716

PSA 100.13

MR 72.551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.25778

PM7_Total_Energy_ev -3625.81929

PM7_Electronic_Energy_ev -22659.36665

PM7_Dipole_Debye 5.18581

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 266.71

PM7_COSMO_Volue_cubic_ang 283.3

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -5.067

PM7_Electronigativity_ev 5.067

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 3.2029053143712574

OPENEYE_Name 1,3,7-trihydroxy-6-methoxy-xanthen-9-one

SMILES c1c2c(cc(c1O)OC)oc3cc(cc(c3c2=O)O)O

Canonical_SMILES COc1cc2oc3cc(O)cc(c3c(=O)c2cc1O)O

InChI 1/C14H10O6/c1-19-11-5-10-7(4-8(11)16)14(18)13-9(17)2-6(15)3-12(13)20-10/h2-5,15-17H,1H3

InChI_3D 1S/C14H10O6/c1-19-11-5-10-7(4-8(11)16)14(18)13-9(17)2-6(15)3-12(13)20-10/h2-5,15-17H,1H3

AuxInfo 1/0/N:14,4,3,1,2,10,5,9,12,7,11,8,6,13,18,17,19,15,20,16/rA:30nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;;;d1;;d2s5;d3s6;s1;s3d4;s2d9;s4d6;s5s6;;d13;s7s8;s9;s10;s12;s11s14;s1;s2;s3;s4;s14;s14;s14;s17;s18;s19;/rC:4.3415,.5094,0;4.3422,-1.5068,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;2.6012,.5067,0;6.9479,-1.0071,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;-.8653,-1.507,0;.8679,1.5079,0;6.0813,-1.5062,0;4.3406,1.0094,0;4.3417,-2.0068,0;.8677,-2.0033,0;-.4337,.2487,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;6.0821,1.0022,0;-.8645,-2.007,0;.4349,1.7579,0;

Duplicates ChEBI5982

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5982.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5982.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5982.sdf

Formula	C₁₄H₁₀O₆
MW	274.23
InChIKey	DHIJSMOHBJPOJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	2.0716
PSA	100.13
MR	72.551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.25778
PM7_Total_Energy_ev	-3625.81929
PM7_Electronic_Energy_ev	-22659.36665
PM7_Dipole_Debye	5.18581
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	266.71
PM7_COSMO_Volue_cubic_ang	283.3
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-5.067
PM7_Electronigativity_ev	5.067
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	3.2029053143712574
OPENEYE_Name	1,3,7-trihydroxy-6-methoxy-xanthen-9-one
SMILES	c1c2c(cc(c1O)OC)oc3cc(cc(c3c2=O)O)O
Canonical_SMILES	COc1cc2oc3cc(O)cc(c3c(=O)c2cc1O)O
InChI	1/C14H10O6/c1-19-11-5-10-7(4-8(11)16)14(18)13-9(17)2-6(15)3-12(13)20-10/h2-5,15-17H,1H3
InChI_3D	1S/C14H10O6/c1-19-11-5-10-7(4-8(11)16)14(18)13-9(17)2-6(15)3-12(13)20-10/h2-5,15-17H,1H3
AuxInfo	1/0/N:14,4,3,1,2,10,5,9,12,7,11,8,6,13,18,17,19,15,20,16/rA:30nCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;;;d1;;d2s5;d3s6;s1;s3d4;s2d9;s4d6;s5s6;;d13;s7s8;s9;s10;s12;s11s14;s1;s2;s3;s4;s14;s14;s14;s17;s18;s19;/rC:4.3415,.5094,0;4.3422,-1.5068,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;2.6012,.5067,0;6.9479,-1.0071,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0818,.5022,0;-.8653,-1.507,0;.8679,1.5079,0;6.0813,-1.5062,0;4.3406,1.0094,0;4.3417,-2.0068,0;.8677,-2.0033,0;-.4337,.2487,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;6.0821,1.0022,0;-.8645,-2.007,0;.4349,1.7579,0;
Duplicates	ChEBI5982
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5982.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5982.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5982.sdf