CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180414 (96266)

Formula C₁₈H₁₆O₉

MW 376.32

InChIKey GACHUHJTMFLQJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 2.3082

PSA 138.82

MR 95.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.75858

PM7_Total_Energy_ev -5082.33122

PM7_Electronic_Energy_ev -37268.94351

PM7_Dipole_Debye 3.97517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 360.05

PM7_COSMO_Volue_cubic_ang 399.3

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -5.224

PM7_Electronigativity_ev 5.224

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 3.4189646705086445

OPENEYE_Name 3,5,7-trihydroxy-2-(3-hydroxy-4,5-dimethoxy-phenyl)-6-methoxy-chromen-4-one

SMILES c1c(cc(c(c1O)OC)OC)c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)O

Canonical_SMILES COc1c(O)cc(cc1OC)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC

InChI 1/C18H16O9/c1-24-11-5-7(4-8(19)17(11)25-2)16-15(23)13(21)12-10(27-16)6-9(20)18(26-3)14(12)22/h4-6,19-20,22-23H,1-3H3

InChI_3D 1S/C18H16O9/c1-24-11-5-7(4-8(19)17(11)25-2)16-15(23)13(21)12-10(27-16)6-9(20)18(26-3)14(12)22/h4-6,19-20,22-23H,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,3,4,7,9,6,8,5,14,10,15,13,11,12,21,22,19,23,24,25,26,27,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d7s8;d9s10;s4;s5;d13s14;;;;d14;s6s13;s7;s9;s10;s15;s8s16;s11s17;s12s18;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;7.82,2.4985,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;5.2151,4.002,0;6.9552,3.0005,0;-.8653,-.5013,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;

Duplicates ChEBI180414

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180414.sdf

Formula	C₁₈H₁₆O₉
MW	376.32
InChIKey	GACHUHJTMFLQJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	2.3082
PSA	138.82
MR	95.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.75858
PM7_Total_Energy_ev	-5082.33122
PM7_Electronic_Energy_ev	-37268.94351
PM7_Dipole_Debye	3.97517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	360.05
PM7_COSMO_Volue_cubic_ang	399.3
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-5.224
PM7_Electronigativity_ev	5.224
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	3.4189646705086445
OPENEYE_Name	3,5,7-trihydroxy-2-(3-hydroxy-4,5-dimethoxy-phenyl)-6-methoxy-chromen-4-one
SMILES	c1c(cc(c(c1O)OC)OC)c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)O
Canonical_SMILES	COc1c(O)cc(cc1OC)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC
InChI	1/C18H16O9/c1-24-11-5-7(4-8(19)17(11)25-2)16-15(23)13(21)12-10(27-16)6-9(20)18(26-3)14(12)22/h4-6,19-20,22-23H,1-3H3
InChI_3D	1S/C18H16O9/c1-24-11-5-7(4-8(19)17(11)25-2)16-15(23)13(21)12-10(27-16)6-9(20)18(26-3)14(12)22/h4-6,19-20,22-23H,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,3,4,7,9,6,8,5,14,10,15,13,11,12,21,22,19,23,24,25,26,27,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d7s8;d9s10;s4;s5;d13s14;;;;d14;s6s13;s7;s9;s10;s15;s8s16;s11s17;s12s18;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3488,4.5014,0;7.82,2.4985,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;5.2151,4.002,0;6.9552,3.0005,0;-.8653,-.5013,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;
Duplicates	ChEBI180414
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180414.sdf