CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180417 (96269)

Formula C₁₈H₁₆O₉

MW 376.32

InChIKey KVAUVKHVYDKYMY-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 0.74

logP 2.3082

PSA 138.82

MR 95.488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.40336

PM7_Total_Energy_ev -5082.34164

PM7_Electronic_Energy_ev -37755.61979

PM7_Dipole_Debye 3.0464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 357.56

PM7_COSMO_Volue_cubic_ang 396.11

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 2.9244886921342355

OPENEYE_Name 2-(2,4-dihydroxy-5-methoxy-phenyl)-5,7-dihydroxy-6,8-dimethoxy-chromen-4-one

SMILES c1c(c(cc(c1OC)O)O)c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC

Canonical_SMILES COc1cc(c(cc1O)O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O

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

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

AuxInfo 1/0/N:16,18,17,1,2,13,3,7,8,15,14,6,4,9,11,5,12,10,21,22,19,23,24,25,27,26,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;;d4;s1;d2s3;s2d6;s4;s5;d10;d9s11;;s3d13;s4s13;;;;d15;s5s14;s7;s8;s9;s11;s6s16;s10s17;s12s18;s1;s2;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:4.344,2.5014,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;5.208,.9968,0;6.088,2.5025,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3488,4.5014,0;.0014,3.0135,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2042,-.0032,0;6.9552,3.0005,0;.8675,-1.4978,0;-1.5182,1.8762,0;5.2151,4.002,0;.8676,2.5138,0;-.8653,-.5013,0;3.9112,2.7518,0;6.5114,1.2451,0;3.9084,-.2548,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;5.6363,-.2548,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.9504,1.6249,0;

Duplicates ChEBI180417

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180417.sdf

Formula	C₁₈H₁₆O₉
MW	376.32
InChIKey	KVAUVKHVYDKYMY-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	0.74
logP	2.3082
PSA	138.82
MR	95.488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.40336
PM7_Total_Energy_ev	-5082.34164
PM7_Electronic_Energy_ev	-37755.61979
PM7_Dipole_Debye	3.0464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	357.56
PM7_COSMO_Volue_cubic_ang	396.11
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	2.9244886921342355
OPENEYE_Name	2-(2,4-dihydroxy-5-methoxy-phenyl)-5,7-dihydroxy-6,8-dimethoxy-chromen-4-one
SMILES	c1c(c(cc(c1OC)O)O)c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC
Canonical_SMILES	COc1cc(c(cc1O)O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O
InChI	1/C18H16O9/c1-24-12-4-7(8(19)5-9(12)20)11-6-10(21)13-14(22)17(25-2)15(23)18(26-3)16(13)27-11/h4-6,19-20,22-23H,1-3H3
InChI_3D	1S/C18H16O9/c1-24-12-4-7(8(19)5-9(12)20)11-6-10(21)13-14(22)17(25-2)15(23)18(26-3)16(13)27-11/h4-6,19-20,22-23H,1-3H3
AuxInfo	1/0/N:16,18,17,1,2,13,3,7,8,15,14,6,4,9,11,5,12,10,21,22,19,23,24,25,27,26,20/rA:43nCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;;d4;s1;d2s3;s2d6;s4;s5;d10;d9s11;;s3d13;s4s13;;;;d15;s5s14;s7;s8;s9;s11;s6s16;s10s17;s12s18;s1;s2;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:4.344,2.5014,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;5.208,.9968,0;6.088,2.5025,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3488,4.5014,0;.0014,3.0135,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2042,-.0032,0;6.9552,3.0005,0;.8675,-1.4978,0;-1.5182,1.8762,0;5.2151,4.002,0;.8676,2.5138,0;-.8653,-.5013,0;3.9112,2.7518,0;6.5114,1.2451,0;3.9084,-.2548,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;5.6363,-.2548,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.9504,1.6249,0;
Duplicates	ChEBI180417
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180417.sdf