CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188042 (102406)

Formula C₁₇H₁₂O₆

MW 312.28

InChIKey ZXZGQGQLKDSDFC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 3.2885

PSA 78.13

MR 83.001

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.99614

PM7_Total_Energy_ev -4020.28623

PM7_Electronic_Energy_ev -27297.16421

PM7_Dipole_Debye 4.91277

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 305.65

PM7_COSMO_Volue_cubic_ang 332.27

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 3.280430351521511

OPENEYE_Name 4-hydroxy-5,11-dimethoxy-8,14-dioxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-15-one

SMILES c1c-2c(cc(c1O)OC)Oc3cc(cc4c3c2cc(=O)o4)OC

Canonical_SMILES COc1cc2Oc3cc(OC)c(cc3c3c2c(c1)oc(=O)c3)O

InChI 1/C17H12O6/c1-20-8-3-14-17-10(6-16(19)23-15(17)4-8)9-5-11(18)13(21-2)7-12(9)22-14/h3-7,18H,1-2H3

InChI_3D 1S/C17H12O6/c1-20-8-3-14-17-10(6-16(19)23-15(17)4-8)9-5-11(18)13(21-2)7-12(9)22-14/h3-7,18H,1-2H3

AuxInfo 1/0/N:16,17,3,4,1,13,2,11,5,14,10,7,12,8,9,15,6,21,18,22,23,19,20/rA:35nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;;d1;;d2s5;d3s6;s4d6;s1;s3d4;s2d10;;s5s6d13;s13;;;d15;s7s8;s9s15;s10;s11s16;s12s17;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s21;/rC:.8727,1.5179,0;.8749,-.5054,0;4.3788,-.4915,0;5.2458,1.0402,0;1.7483,1.0172,0;3.4933,1.0293,0;1.7493,.005,0;3.4985,.0102,0;4.3547,1.5371,0;.0014,1.0126,0;5.2552,.0208,0;;2.604,2.5267,0;2.6179,1.524,0;3.473,3.0368,0;6.9872,.0334,0;-.8672,-1.4993,0;3.4649,4.0368,0;2.6248,-.4979,0;4.3484,2.5419,0;-.8648,1.5124,0;6.1249,-.4729,0;-.8664,-.4993,0;.8712,2.0179,0;.876,-1.0054,0;4.3815,-.9915,0;5.6758,1.2954,0;2.1684,2.7721,0;6.734,.4646,0;7.2404,-.3977,0;7.4184,.2866,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;-1.2977,1.2622,0;

Duplicates ChEBI188042

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188042.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188042.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188042.sdf

Formula	C₁₇H₁₂O₆
MW	312.28
InChIKey	ZXZGQGQLKDSDFC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	3.2885
PSA	78.13
MR	83.001
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.99614
PM7_Total_Energy_ev	-4020.28623
PM7_Electronic_Energy_ev	-27297.16421
PM7_Dipole_Debye	4.91277
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	305.65
PM7_COSMO_Volue_cubic_ang	332.27
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	3.280430351521511
OPENEYE_Name	4-hydroxy-5,11-dimethoxy-8,14-dioxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-15-one
SMILES	c1c-2c(cc(c1O)OC)Oc3cc(cc4c3c2cc(=O)o4)OC
Canonical_SMILES	COc1cc2Oc3cc(OC)c(cc3c3c2c(c1)oc(=O)c3)O
InChI	1/C17H12O6/c1-20-8-3-14-17-10(6-16(19)23-15(17)4-8)9-5-11(18)13(21-2)7-12(9)22-14/h3-7,18H,1-2H3
InChI_3D	1S/C17H12O6/c1-20-8-3-14-17-10(6-16(19)23-15(17)4-8)9-5-11(18)13(21-2)7-12(9)22-14/h3-7,18H,1-2H3
AuxInfo	1/0/N:16,17,3,4,1,13,2,11,5,14,10,7,12,8,9,15,6,21,18,22,23,19,20/rA:35nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;;d1;;d2s5;d3s6;s4d6;s1;s3d4;s2d10;;s5s6d13;s13;;;d15;s7s8;s9s15;s10;s11s16;s12s17;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s21;/rC:.8727,1.5179,0;.8749,-.5054,0;4.3788,-.4915,0;5.2458,1.0402,0;1.7483,1.0172,0;3.4933,1.0293,0;1.7493,.005,0;3.4985,.0102,0;4.3547,1.5371,0;.0014,1.0126,0;5.2552,.0208,0;;2.604,2.5267,0;2.6179,1.524,0;3.473,3.0368,0;6.9872,.0334,0;-.8672,-1.4993,0;3.4649,4.0368,0;2.6248,-.4979,0;4.3484,2.5419,0;-.8648,1.5124,0;6.1249,-.4729,0;-.8664,-.4993,0;.8712,2.0179,0;.876,-1.0054,0;4.3815,-.9915,0;5.6758,1.2954,0;2.1684,2.7721,0;6.734,.4646,0;7.2404,-.3977,0;7.4184,.2866,0;-.3672,-1.4997,0;-1.3672,-1.4989,0;-.8676,-1.9993,0;-1.2977,1.2622,0;
Duplicates	ChEBI188042
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188042.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188042.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188042.sdf