CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189045_t1 (103320)

Formula C₂₀H₂₂O₅

MW 342.39

InChIKey VBNNSLKZCNIYGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.6828

PSA 86.99

MR 96.5728

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.06463

PM7_Total_Energy_ev -4229.537

PM7_Electronic_Energy_ev -30425.06759

PM7_Dipole_Debye 4.28273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 380.88

PM7_COSMO_Volue_cubic_ang 420.71

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 8.168

PM7_Global_Hardness_ev 4.084

PM7_Global_Softness_ev 0.24485798237022527

PM7_Chemical_Potential_ev -4.419

PM7_Electronigativity_ev 4.419

PM7_Back_Donation_Energy_ev -1.021

PM7_Electrophilicity_ev 2.3907395935357494

OPENEYE_Name (~{Z})-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-7-(3-hydroxyphenyl)hept-4-en-3-one

SMILES c1cc(cc(c1)O)CCC(=CC(=O)CCc2ccc(c(c2)OC)O)O

Canonical_SMILES COc1cc(CCC(=O)/C=C(/CCc2cccc(c2)O)O)ccc1O

InChI 1/C20H22O5/c1-25-20-12-15(7-10-19(20)24)6-9-18(23)13-17(22)8-5-14-3-2-4-16(21)11-14/h2-4,7,10-13,21-22,24H,5-6,8-9H2,1H3

InChI_3D 1S/C20H22O5/c1-25-20-12-15(7-10-19(20)24)6-9-18(23)13-17(22)8-5-14-3-2-4-16(21)11-14/h2-4,7,10-13,21-22,24H,5-6,8-9H2,1H3/b17-13-

AuxInfo 1/0/N:15,1,2,4,16,17,3,19,20,5,6,7,18,8,9,10,13,14,11,12,23,21,22,24,25/rA:47nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;;s8;s9;w13s14;s13s16;s14s17;s13;d14;s10;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s23;s24;/rC:-.8675,.4975,0;;1.7248,-6.005,0;-.8675,1.5027,0;1.719,-7.005,0;.8675,1.5027,0;3.4599,-6.0101,0;.8675,.4975,0;2.5908,-5.505,0;0,2.0104,0;2.5881,-7.5102,0;3.4629,-7.0153,0;3.4634,-1.0063,0;2.5952,-2.505,0;4.3246,-8.5178,0;1.7328,-.0038,0;2.5923,-4.505,0;3.4619,-2.0063,0;2.5981,-.505,0;2.5937,-3.505,0;4.3301,-.5075,0;1.7299,-2.0038,0;0,3.0104,0;2.5822,-8.5101,0;4.3275,-7.5178,0;-1.3001,.2469,0;0,-.5,0;1.2925,-5.7538,0;-1.3012,1.7514,0;1.2849,-7.2531,0;1.3012,1.7514,0;3.8929,-5.7601,0;3.8246,-8.5163,0;4.8246,-8.5192,0;4.3231,-9.0178,0;1.9834,.4289,0;1.4822,-.4364,0;2.0923,-4.5043,0;3.0923,-4.5057,0;3.8946,-2.2569,0;2.3475,-.9377,0;2.8487,-.0724,0;3.0937,-3.5057,0;2.0937,-3.5043,0;4.7628,-.7582,0;-.433,3.2604,0;2.1477,-8.7576,0;

Duplicates ChEBI189045_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189045_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189045_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189045_t1.sdf

Formula	C₂₀H₂₂O₅
MW	342.39
InChIKey	VBNNSLKZCNIYGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.6828
PSA	86.99
MR	96.5728
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.06463
PM7_Total_Energy_ev	-4229.537
PM7_Electronic_Energy_ev	-30425.06759
PM7_Dipole_Debye	4.28273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	380.88
PM7_COSMO_Volue_cubic_ang	420.71
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	8.168
PM7_Global_Hardness_ev	4.084
PM7_Global_Softness_ev	0.24485798237022527
PM7_Chemical_Potential_ev	-4.419
PM7_Electronigativity_ev	4.419
PM7_Back_Donation_Energy_ev	-1.021
PM7_Electrophilicity_ev	2.3907395935357494
OPENEYE_Name	(~{Z})-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)-7-(3-hydroxyphenyl)hept-4-en-3-one
SMILES	c1cc(cc(c1)O)CCC(=CC(=O)CCc2ccc(c(c2)OC)O)O
Canonical_SMILES	COc1cc(CCC(=O)/C=C(/CCc2cccc(c2)O)O)ccc1O
InChI	1/C20H22O5/c1-25-20-12-15(7-10-19(20)24)6-9-18(23)13-17(22)8-5-14-3-2-4-16(21)11-14/h2-4,7,10-13,21-22,24H,5-6,8-9H2,1H3
InChI_3D	1S/C20H22O5/c1-25-20-12-15(7-10-19(20)24)6-9-18(23)13-17(22)8-5-14-3-2-4-16(21)11-14/h2-4,7,10-13,21-22,24H,5-6,8-9H2,1H3/b17-13-
AuxInfo	1/0/N:15,1,2,4,16,17,3,19,20,5,6,7,18,8,9,10,13,14,11,12,23,21,22,24,25/rA:47nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;;s8;s9;w13s14;s13s16;s14s17;s13;d14;s10;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s23;s24;/rC:-.8675,.4975,0;;1.7248,-6.005,0;-.8675,1.5027,0;1.719,-7.005,0;.8675,1.5027,0;3.4599,-6.0101,0;.8675,.4975,0;2.5908,-5.505,0;0,2.0104,0;2.5881,-7.5102,0;3.4629,-7.0153,0;3.4634,-1.0063,0;2.5952,-2.505,0;4.3246,-8.5178,0;1.7328,-.0038,0;2.5923,-4.505,0;3.4619,-2.0063,0;2.5981,-.505,0;2.5937,-3.505,0;4.3301,-.5075,0;1.7299,-2.0038,0;0,3.0104,0;2.5822,-8.5101,0;4.3275,-7.5178,0;-1.3001,.2469,0;0,-.5,0;1.2925,-5.7538,0;-1.3012,1.7514,0;1.2849,-7.2531,0;1.3012,1.7514,0;3.8929,-5.7601,0;3.8246,-8.5163,0;4.8246,-8.5192,0;4.3231,-9.0178,0;1.9834,.4289,0;1.4822,-.4364,0;2.0923,-4.5043,0;3.0923,-4.5057,0;3.8946,-2.2569,0;2.3475,-.9377,0;2.8487,-.0724,0;3.0937,-3.5057,0;2.0937,-3.5043,0;4.7628,-.7582,0;-.433,3.2604,0;2.1477,-8.7576,0;
Duplicates	ChEBI189045_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189045_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189045_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189045_t1.sdf