CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190825 (104707)

Formula C₂₀H₂₂O₇

MW 374.39

InChIKey KVTUCKBYJJQWIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 3.1573

PSA 127.45

MR 101.451

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.62829

PM7_Total_Energy_ev -4820.03806

PM7_Electronic_Energy_ev -38558.13317

PM7_Dipole_Debye 4.38414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 369.93

PM7_COSMO_Volue_cubic_ang 444.56

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 2.920032375236892

OPENEYE_Name 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(2,4,5-trihydroxyphenyl)ethanone

SMILES c1c(c(cc(c1O)O)O)C(=O)Cc2c(cc(c(c2OC)CC=C(C)C)O)O

Canonical_SMILES COc1c(CC(=O)c2cc(O)c(cc2O)O)c(O)cc(c1CC=C(C)C)O

InChI 1/C20H22O7/c1-10(2)4-5-11-15(22)8-17(24)13(20(11)27-3)7-14(21)12-6-18(25)19(26)9-16(12)23/h4,6,8-9,22-26H,5,7H2,1-3H3

InChI_3D 1S/C20H22O7/c1-10(2)4-5-11-15(22)8-17(24)13(20(11)27-3)7-14(21)12-6-18(25)19(26)9-16(12)23/h4,6,8-9,22-26H,5,7H2,1-3H3

AuxInfo 1/0/N:16,17,18,13,19,1,20,3,2,15,5,4,6,14,9,8,10,7,11,12,21,24,23,25,22,26,27/E:(1,2)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;s1;d2s4;d3s5;s3d6;s2d7;d5s6;;s4;d13;s15;s15;;s5s13;s6s14;d14;s7;s8;s9;s10;s11;s12s18;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:-.8675,.4975,0;.8675,1.5027,0;-3.4672,-1.9948,0;;-2.604,-3.5,0;-1.7321,-2,0;-.8675,1.5027,0;.8675,.4975,0;-3.473,-2.9948,0;-2.6011,-1.4948,0;0,2.0104,0;-1.7291,-3.0051,0;-2.6202,-6.2499,0;0,-1,0;-3.4892,-6.7448,0;-3.4951,-7.7448,0;-4.3522,-6.2397,0;-.8675,-4.5077,0;-2.6143,-5.25,0;-.866,-1.5,0;.866,-1.5,0;-1.735,2.0001,0;1.7328,-.0038,0;-4.3412,-3.491,0;-2.5996,-.4948,0;0,3.0104,0;-.8645,-3.5077,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.8994,-1.7435,0;-2.1887,-6.5025,0;-2.9951,-7.7478,0;-3.9951,-7.7419,0;-3.498,-8.2448,0;-4.6048,-6.6712,0;-4.0997,-5.8082,0;-4.7838,-5.9872,0;-1.3675,-4.5062,0;-.3675,-4.5092,0;-.869,-5.0077,0;-2.1143,-5.2529,0;-3.1143,-5.247,0;-.616,-1.933,0;-1.116,-1.067,0;-2.1673,1.7489,0;2.1662,.2456,0;-4.7731,-3.2391,0;-2.1662,-.2455,0;-.433,3.2604,0;

Duplicates ChEBI190825

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190825.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190825.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190825.sdf

Formula	C₂₀H₂₂O₇
MW	374.39
InChIKey	KVTUCKBYJJQWIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	3.1573
PSA	127.45
MR	101.451
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.62829
PM7_Total_Energy_ev	-4820.03806
PM7_Electronic_Energy_ev	-38558.13317
PM7_Dipole_Debye	4.38414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	369.93
PM7_COSMO_Volue_cubic_ang	444.56
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	2.920032375236892
OPENEYE_Name	2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(2,4,5-trihydroxyphenyl)ethanone
SMILES	c1c(c(cc(c1O)O)O)C(=O)Cc2c(cc(c(c2OC)CC=C(C)C)O)O
Canonical_SMILES	COc1c(CC(=O)c2cc(O)c(cc2O)O)c(O)cc(c1CC=C(C)C)O
InChI	1/C20H22O7/c1-10(2)4-5-11-15(22)8-17(24)13(20(11)27-3)7-14(21)12-6-18(25)19(26)9-16(12)23/h4,6,8-9,22-26H,5,7H2,1-3H3
InChI_3D	1S/C20H22O7/c1-10(2)4-5-11-15(22)8-17(24)13(20(11)27-3)7-14(21)12-6-18(25)19(26)9-16(12)23/h4,6,8-9,22-26H,5,7H2,1-3H3
AuxInfo	1/0/N:16,17,18,13,19,1,20,3,2,15,5,4,6,14,9,8,10,7,11,12,21,24,23,25,22,26,27/E:(1,2)/rA:49nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;s1;d2s4;d3s5;s3d6;s2d7;d5s6;;s4;d13;s15;s15;;s5s13;s6s14;d14;s7;s8;s9;s10;s11;s12s18;s1;s2;s3;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:-.8675,.4975,0;.8675,1.5027,0;-3.4672,-1.9948,0;;-2.604,-3.5,0;-1.7321,-2,0;-.8675,1.5027,0;.8675,.4975,0;-3.473,-2.9948,0;-2.6011,-1.4948,0;0,2.0104,0;-1.7291,-3.0051,0;-2.6202,-6.2499,0;0,-1,0;-3.4892,-6.7448,0;-3.4951,-7.7448,0;-4.3522,-6.2397,0;-.8675,-4.5077,0;-2.6143,-5.25,0;-.866,-1.5,0;.866,-1.5,0;-1.735,2.0001,0;1.7328,-.0038,0;-4.3412,-3.491,0;-2.5996,-.4948,0;0,3.0104,0;-.8645,-3.5077,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.8994,-1.7435,0;-2.1887,-6.5025,0;-2.9951,-7.7478,0;-3.9951,-7.7419,0;-3.498,-8.2448,0;-4.6048,-6.6712,0;-4.0997,-5.8082,0;-4.7838,-5.9872,0;-1.3675,-4.5062,0;-.3675,-4.5092,0;-.869,-5.0077,0;-2.1143,-5.2529,0;-3.1143,-5.247,0;-.616,-1.933,0;-1.116,-1.067,0;-2.1673,1.7489,0;2.1662,.2456,0;-4.7731,-3.2391,0;-2.1662,-.2455,0;-.433,3.2604,0;
Duplicates	ChEBI190825
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190825.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190825.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190825.sdf