CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2382 (575)

Formula C₁₈H₁₆O₈

MW 360.32

InChIKey BTMNGQCCCWTUQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.6026

PSA 118.59

MR 93.465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.77231

PM7_Total_Energy_ev -4787.00946

PM7_Electronic_Energy_ev -34766.03168

PM7_Dipole_Debye 2.20885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 350.14

PM7_COSMO_Volue_cubic_ang 384.49

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 3.004387812002124

OPENEYE_Name 5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,8-dimethoxy-chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC)O)OC

Canonical_SMILES COc1ccc(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O

InChI 1/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3

InChI_3D 1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3

AuxInfo 1/0/N:16,18,17,1,2,3,13,4,8,15,7,14,5,9,11,6,12,10,21,19,22,23,24,26,25,20/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;;s4d13;s5s13;;;;d15;s6s14;s8;s9;s11;s7s16;s10s17;s12s18;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;.0014,3.0135,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9541,.9939,0;.8675,-1.4978,0;-1.5182,1.8762,0;6.9485,3.0016,0;.8676,2.5138,0;-.8653,-.5013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.9504,1.6249,0;

Duplicates ChEBI2382

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2382.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2382.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2382.sdf

Formula	C₁₈H₁₆O₈
MW	360.32
InChIKey	BTMNGQCCCWTUQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.6026
PSA	118.59
MR	93.465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.77231
PM7_Total_Energy_ev	-4787.00946
PM7_Electronic_Energy_ev	-34766.03168
PM7_Dipole_Debye	2.20885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	350.14
PM7_COSMO_Volue_cubic_ang	384.49
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	3.004387812002124
OPENEYE_Name	5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,8-dimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3O)OC)O)OC)O)OC
Canonical_SMILES	COc1ccc(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O
InChI	1/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3
InChI_3D	1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3
AuxInfo	1/0/N:16,18,17,1,2,3,13,4,8,15,7,14,5,9,11,6,12,10,21,19,22,23,24,26,25,20/rA:42nCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;;s4d13;s5s13;;;;d15;s6s14;s8;s9;s11;s7s16;s10s17;s12s18;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;.0014,3.0135,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9541,.9939,0;.8675,-1.4978,0;-1.5182,1.8762,0;6.9485,3.0016,0;.8676,2.5138,0;-.8653,-.5013,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.9504,1.6249,0;
Duplicates	ChEBI2382
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2382.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2382.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2382.sdf