CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178240 (94375)

Formula C₂₂H₂₂O₇

MW 398.41

InChIKey VLMKVYMUJPHEQB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 4.1027

PSA 109.36

MR 110.693

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.22166

PM7_Total_Energy_ev -5065.12825

PM7_Electronic_Energy_ev -40981.94023

PM7_Dipole_Debye 2.52578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 394.15

PM7_COSMO_Volue_cubic_ang 461.72

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 2.7617008923151634

OPENEYE_Name 5,7-dihydroxy-3-[2-hydroxy-4,5-dimethoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one

SMILES c1c(c(c(c(c1OC)OC)CC=C(C)C)O)c2coc3cc(cc(c3c2=O)O)O

Canonical_SMILES COc1cc(c(c(c1OC)CC=C(C)C)O)c1coc2c(c1=O)c(O)cc(c2)O

InChI 1/C22H22O7/c1-11(2)5-6-13-20(25)14(9-18(27-3)22(13)28-4)15-10-29-17-8-12(23)7-16(24)19(17)21(15)26/h5,7-10,23-25H,6H2,1-4H3

InChI_3D 1S/C22H22O7/c1-11(2)5-6-13-20(25)14(9-18(27-3)22(13)28-4)15-10-29-17-8-12(23)7-16(24)19(17)21(15)26/h5,7-10,23-25H,6H2,1-4H3

AuxInfo 1/0/N:18,19,20,21,16,22,3,2,1,13,17,9,6,4,14,10,7,8,5,11,15,12,25,26,27,23,28,29,24/E:(1,2)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2s5;s1;s2d3;s3d5;s4d6;s6d8;;s4d13;s5s14;;d16;s17;s17;;;s6s16;d15;s7s13;s9;s10;s11;s8s20;s12s21;s1;s2;s3;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/rC:5.2067,-.0057,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;5.2044,-2.0109,0;1.7374,1.0057,0;6.0759,-.5106,0;0,1.0057,0;.868,-.4978,0;4.3352,-1.5059,0;6.0791,-1.5158,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;5.1931,-4.0108,0;6.0563,-4.5157,0;6.0507,-5.5157,0;6.9252,-4.0206,0;6.9415,.9896,0;7.8112,-1.5204,0;5.1988,-3.0108,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;3.4671,-2.0024,0;6.9418,-.0104,0;6.9438,-2.0181,0;5.2073,.4943,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;4.7587,-4.2584,0;5.5507,-5.5129,0;6.5507,-5.5185,0;6.0479,-6.0157,0;7.1727,-4.455,0;7.3596,-3.773,0;6.6776,-3.5862,0;6.4415,.9895,0;7.4415,.9897,0;6.9414,1.4896,0;8.06,-1.9541,0;7.5624,-1.0867,0;8.2449,-1.2716,0;4.6988,-3.008,0;5.6988,-3.0137,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.4651,-2.5023,0;

Duplicates ChEBI178240

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178240.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178240.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178240.sdf

Formula	C₂₂H₂₂O₇
MW	398.41
InChIKey	VLMKVYMUJPHEQB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	4.1027
PSA	109.36
MR	110.693
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.22166
PM7_Total_Energy_ev	-5065.12825
PM7_Electronic_Energy_ev	-40981.94023
PM7_Dipole_Debye	2.52578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	394.15
PM7_COSMO_Volue_cubic_ang	461.72
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	2.7617008923151634
OPENEYE_Name	5,7-dihydroxy-3-[2-hydroxy-4,5-dimethoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
SMILES	c1c(c(c(c(c1OC)OC)CC=C(C)C)O)c2coc3cc(cc(c3c2=O)O)O
Canonical_SMILES	COc1cc(c(c(c1OC)CC=C(C)C)O)c1coc2c(c1=O)c(O)cc(c2)O
InChI	1/C22H22O7/c1-11(2)5-6-13-20(25)14(9-18(27-3)22(13)28-4)15-10-29-17-8-12(23)7-16(24)19(17)21(15)26/h5,7-10,23-25H,6H2,1-4H3
InChI_3D	1S/C22H22O7/c1-11(2)5-6-13-20(25)14(9-18(27-3)22(13)28-4)15-10-29-17-8-12(23)7-16(24)19(17)21(15)26/h5,7-10,23-25H,6H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,16,22,3,2,1,13,17,9,6,4,14,10,7,8,5,11,15,12,25,26,27,23,28,29,24/E:(1,2)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2s5;s1;s2d3;s3d5;s4d6;s6d8;;s4d13;s5s14;;d16;s17;s17;;;s6s16;d15;s7s13;s9;s10;s11;s8s20;s12s21;s1;s2;s3;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;s26;s27;/rC:5.2067,-.0057,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;5.2044,-2.0109,0;1.7374,1.0057,0;6.0759,-.5106,0;0,1.0057,0;.868,-.4978,0;4.3352,-1.5059,0;6.0791,-1.5158,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;5.1931,-4.0108,0;6.0563,-4.5157,0;6.0507,-5.5157,0;6.9252,-4.0206,0;6.9415,.9896,0;7.8112,-1.5204,0;5.1988,-3.0108,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;3.4671,-2.0024,0;6.9418,-.0104,0;6.9438,-2.0181,0;5.2073,.4943,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;4.7587,-4.2584,0;5.5507,-5.5129,0;6.5507,-5.5185,0;6.0479,-6.0157,0;7.1727,-4.455,0;7.3596,-3.773,0;6.6776,-3.5862,0;6.4415,.9895,0;7.4415,.9897,0;6.9414,1.4896,0;8.06,-1.9541,0;7.5624,-1.0867,0;8.2449,-1.2716,0;4.6988,-3.008,0;5.6988,-3.0137,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.4651,-2.5023,0;
Duplicates	ChEBI178240
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178240.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178240.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178240.sdf