CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8898 (3990)

Formula C₂₃H₁₈O₇

MW 406.39

InChIKey CWZIPBGXMLRVIC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.9494

PSA 88.11

MR 112.307

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.367

PM7_Total_Energy_ev -5132.49084

PM7_Electronic_Energy_ev -40730.5326

PM7_Dipole_Debye 1.95957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -1.496

PM7_COSMO_Area_square_ang 397.49

PM7_COSMO_Volue_cubic_ang 448.63

PM7_Electron_Affinity_ev 1.496

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 7.554

PM7_Global_Hardness_ev 3.777

PM7_Global_Softness_ev 0.2647603918453799

PM7_Chemical_Potential_ev -5.273

PM7_Electronigativity_ev 5.273

PM7_Back_Donation_Energy_ev -0.94425

PM7_Electrophilicity_ev 3.6807689965581147

OPENEYE_Name (6~{R})-6-isopropenyl-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),3(11),4(8),9,14,16,18-heptaene-12,21-dione

SMILES c1cc2c(c3c1c(=O)c4c5cc(c(cc5oc(=O)c4o3)OC)OC)CC(O2)C(=C)C

Canonical_SMILES COc1cc2c(cc1OC)oc(=O)c1c2c(=O)c2c(o1)c1C[C@@H](Oc1cc2)C(=C)C

InChI 1/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3

InChI_3D 1S/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3/t15-/m1/s1

AuxInfo 1/0/N:17,21,22,23,1,2,3,19,4,18,5,6,7,8,20,9,11,12,13,14,10,15,16,24,25,29,30,28,27,26/rA:48cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;;s2d7;d4s6;d5s7;s3;s4d11;s6;s5s13;d13;s15;;d17;s7;s18s19;s18;;;d14;d16;s10s15;s9s16;s8s20;s11s22;s12s23;s1;s2;s3;s4;s17;s17;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:5.2418,.9866,0;6.115,1.4934,0;1.7412,-.0032,0;.0038,1.0052,0;4.3599,1.4938,0;1.7427,.9968,0;5.2386,3.0109,0;6.1148,2.5014,0;.8743,1.5037,0;4.3666,2.5046,0;.8742,-.5046,0;;2.6162,1.4983,0;3.4877,.9939,0;2.622,2.511,0;1.7492,3.0202,0;8.4944,4.891,0;7.9944,4.025,0;5.2351,4.025,0;6.9944,4.025,0;8.4944,3.159,0;1.7408,-2.0042,0;-.8688,-1.4984,0;3.4856,-.0061,0;1.7538,4.0202,0;3.4958,3.0134,0;.8701,2.5181,0;6.9944,3.0093,0;.8746,-1.5046,0;-.8669,-.4984,0;5.2428,.4866,0;6.5483,1.2439,0;2.1741,-.2534,0;-.4283,1.2568,0;8.9944,4.891,0;8.2444,5.324,0;4.7351,4.0239,0;5.2345,4.525,0;6.9944,4.525,0;8.0614,2.909,0;8.9274,3.409,0;8.7444,2.726,0;1.9907,-1.5711,0;1.491,-2.4374,0;2.174,-2.2541,0;-1.3688,-1.4975,0;-.3688,-1.4993,0;-.8697,-1.9984,0;

Duplicates ChEBI8898

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8898.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8898.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8898.sdf

Formula	C₂₃H₁₈O₇
MW	406.39
InChIKey	CWZIPBGXMLRVIC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.9494
PSA	88.11
MR	112.307
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.367
PM7_Total_Energy_ev	-5132.49084
PM7_Electronic_Energy_ev	-40730.5326
PM7_Dipole_Debye	1.95957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-1.496
PM7_COSMO_Area_square_ang	397.49
PM7_COSMO_Volue_cubic_ang	448.63
PM7_Electron_Affinity_ev	1.496
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	7.554
PM7_Global_Hardness_ev	3.777
PM7_Global_Softness_ev	0.2647603918453799
PM7_Chemical_Potential_ev	-5.273
PM7_Electronigativity_ev	5.273
PM7_Back_Donation_Energy_ev	-0.94425
PM7_Electrophilicity_ev	3.6807689965581147
OPENEYE_Name	(6~{R})-6-isopropenyl-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-1(13),3(11),4(8),9,14,16,18-heptaene-12,21-dione
SMILES	c1cc2c(c3c1c(=O)c4c5cc(c(cc5oc(=O)c4o3)OC)OC)CC(O2)C(=C)C
Canonical_SMILES	COc1cc2c(cc1OC)oc(=O)c1c2c(=O)c2c(o1)c1C[C@@H](Oc1cc2)C(=C)C
InChI	1/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3
InChI_3D	1S/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3/t15-/m1/s1
AuxInfo	1/0/N:17,21,22,23,1,2,3,19,4,18,5,6,7,8,20,9,11,12,13,14,10,15,16,24,25,29,30,28,27,26/rA:48cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;;s2d7;d4s6;d5s7;s3;s4d11;s6;s5s13;d13;s15;;d17;s7;s18s19;s18;;;d14;d16;s10s15;s9s16;s8s20;s11s22;s12s23;s1;s2;s3;s4;s17;s17;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:5.2418,.9866,0;6.115,1.4934,0;1.7412,-.0032,0;.0038,1.0052,0;4.3599,1.4938,0;1.7427,.9968,0;5.2386,3.0109,0;6.1148,2.5014,0;.8743,1.5037,0;4.3666,2.5046,0;.8742,-.5046,0;;2.6162,1.4983,0;3.4877,.9939,0;2.622,2.511,0;1.7492,3.0202,0;8.4944,4.891,0;7.9944,4.025,0;5.2351,4.025,0;6.9944,4.025,0;8.4944,3.159,0;1.7408,-2.0042,0;-.8688,-1.4984,0;3.4856,-.0061,0;1.7538,4.0202,0;3.4958,3.0134,0;.8701,2.5181,0;6.9944,3.0093,0;.8746,-1.5046,0;-.8669,-.4984,0;5.2428,.4866,0;6.5483,1.2439,0;2.1741,-.2534,0;-.4283,1.2568,0;8.9944,4.891,0;8.2444,5.324,0;4.7351,4.0239,0;5.2345,4.525,0;6.9944,4.525,0;8.0614,2.909,0;8.9274,3.409,0;8.7444,2.726,0;1.9907,-1.5711,0;1.491,-2.4374,0;2.174,-2.2541,0;-1.3688,-1.4975,0;-.3688,-1.4993,0;-.8697,-1.9984,0;
Duplicates	ChEBI8898
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8898.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8898.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8898.sdf