CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18227 (6901)

Formula C₁₈H₁₂O₆

MW 324.29

InChIKey UTSVPXMQSFGQTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

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 1.46

logP 3.0064

PSA 78.13

MR 85.96

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.34047

PM7_Total_Energy_ev -4142.79736

PM7_Electronic_Energy_ev -29927.29189

PM7_Dipole_Debye 4.16166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 300.95

PM7_COSMO_Volue_cubic_ang 338.83

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -5.165

PM7_Electronigativity_ev 5.165

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 3.196408459142104

OPENEYE_Name (3~{S},7~{R})-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,4,9,11,14(19),15,17-heptaen-13-one

SMILES c1cc2c(c(c1)O)c(=O)c3c(o2)c4c(cc3OC)OC5C4C=CO5

Canonical_SMILES COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3

InChI 1/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3

InChI_3D 1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1

AuxInfo 1/0/N:18,1,3,2,13,14,4,16,11,8,12,9,7,5,6,15,10,17,23,19,24,22,20,21/rA:36cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s7;s6d7;d3s5;s4d6;;d13;s5s6;s7s13;s16;;d15;s8s10;s9s17;s14s17;s11;s12s18;s1;s2;s3;s4;s13;s14;s16;s17;s18;s18;s18;s23;/rC:;-.5,.866,0;1,0,0;1,5.1962,0;1,1.7321,0;1,3.4641,0;-.5,4.3301,0;0,1.7321,0;0,5.1962,0;0,3.4641,0;1.5,.866,0;1.5,4.3301,0;-2.3917,4.1313,0;-3.0608,4.8744,0;1.5,2.5981,0;-1.4781,4.538,0;-1.5827,5.5326,0;3,5.1962,0;2.5,2.5981,0;-.5,2.5981,0;-.6691,5.9393,0;-2.5608,5.7405,0;2.5,.866,0;2.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;1.25,5.6292,0;-2.4956,3.6422,0;-3.5581,4.8222,0;-1.4259,4.0408,0;-1.6349,6.0298,0;2.567,5.4462,0;3.433,4.9462,0;3.25,5.6292,0;2.75,1.299,0;

Duplicates ChEBI18227

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18227.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18227.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18227.sdf

Formula	C₁₈H₁₂O₆
MW	324.29
InChIKey	UTSVPXMQSFGQTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
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	1.46
logP	3.0064
PSA	78.13
MR	85.96
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.34047
PM7_Total_Energy_ev	-4142.79736
PM7_Electronic_Energy_ev	-29927.29189
PM7_Dipole_Debye	4.16166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	300.95
PM7_COSMO_Volue_cubic_ang	338.83
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-5.165
PM7_Electronigativity_ev	5.165
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	3.196408459142104
OPENEYE_Name	(3~{S},7~{R})-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,4,9,11,14(19),15,17-heptaen-13-one
SMILES	c1cc2c(c(c1)O)c(=O)c3c(o2)c4c(cc3OC)OC5C4C=CO5
Canonical_SMILES	COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3
InChI	1/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3
InChI_3D	1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1
AuxInfo	1/0/N:18,1,3,2,13,14,4,16,11,8,12,9,7,5,6,15,10,17,23,19,24,22,20,21/rA:36cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s7;s6d7;d3s5;s4d6;;d13;s5s6;s7s13;s16;;d15;s8s10;s9s17;s14s17;s11;s12s18;s1;s2;s3;s4;s13;s14;s16;s17;s18;s18;s18;s23;/rC:;-.5,.866,0;1,0,0;1,5.1962,0;1,1.7321,0;1,3.4641,0;-.5,4.3301,0;0,1.7321,0;0,5.1962,0;0,3.4641,0;1.5,.866,0;1.5,4.3301,0;-2.3917,4.1313,0;-3.0608,4.8744,0;1.5,2.5981,0;-1.4781,4.538,0;-1.5827,5.5326,0;3,5.1962,0;2.5,2.5981,0;-.5,2.5981,0;-.6691,5.9393,0;-2.5608,5.7405,0;2.5,.866,0;2.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;1.25,5.6292,0;-2.4956,3.6422,0;-3.5581,4.8222,0;-1.4259,4.0408,0;-1.6349,6.0298,0;2.567,5.4462,0;3.433,4.9462,0;3.25,5.6292,0;2.75,1.299,0;
Duplicates	ChEBI18227
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18227.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18227.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18227.sdf