CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190834_s0_t1 (104718)

Formula C₂₁H₂₄O₆

MW 372.42

InChIKey SKGAUCQVPASZHY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.8715

PSA 96.22

MR 102.614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.91934

PM7_Total_Energy_ev -4674.21193

PM7_Electronic_Energy_ev -37570.25954

PM7_Dipole_Debye 2.48875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 370.05

PM7_COSMO_Volue_cubic_ang 461.9

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 2.7034483931503637

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

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

Canonical_SMILES COc1cccc(c1)CC/C(=C(C(=O)CCc1ccc(c(c1)OC)O)/O)/O

InChI 1/C21H24O6/c1-26-16-5-3-4-14(12-16)7-10-18(23)21(25)19(24)11-8-15-6-9-17(22)20(13-15)27-2/h3-6,9,12-13,22-23,25H,7-8,10-11H2,1-2H3

InChI_3D 1S/C21H24O6/c1-26-16-5-3-4-14(12-16)7-10-18(23)21(25)19(24)11-8-15-6-9-17(22)20(13-15)27-2/h3-6,9,12-13,22-23,25H,7-8,10-11H2,1-2H3/b21-18-

AuxInfo 1/0/N:15,16,1,2,4,3,17,18,5,19,20,6,7,8,9,10,11,13,14,12,21,24,22,23,25,26,27/rA:51nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;;;s8;s9;s13s17;s14s18;w13s14;s13;d14;s11;s21;s10s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s25;/rC:-.8675,.4975,0;;6.9304,-.0113,0;-.8675,1.5027,0;7.795,.4913,0;.8675,1.5027,0;7.798,-1.5139,0;.8675,.4975,0;6.9275,-1.0113,0;0,2.0104,0;8.6655,-.0113,0;8.6715,-1.0165,0;3.4634,-1.0063,0;4.3272,-2.5075,0;-.866,3.5104,0;10.4035,-1.0165,0;1.7328,-.0038,0;6.0607,-1.51,0;2.5981,-.505,0;5.194,-2.0088,0;3.4619,-2.0063,0;4.3301,-.5075,0;4.3258,-3.5075,0;9.5301,.4912,0;2.5952,-2.505,0;0,3.0104,0;9.5375,-1.5165,0;-1.3001,.2469,0;0,-.5,0;6.4974,.2387,0;-1.3012,1.7514,0;7.7943,.9913,0;1.3012,1.7514,0;7.7966,-2.0139,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;10.1535,-.5834,0;10.6535,-1.4495,0;10.8365,-.7665,0;1.9834,.4289,0;1.4822,-.4364,0;5.8114,-1.0767,0;6.3101,-1.9434,0;2.3475,-.9377,0;2.8487,-.0724,0;5.4434,-2.4422,0;4.9446,-1.5754,0;4.3309,-.0075,0;9.5286,.9912,0;2.1625,-2.2544,0;

Duplicates ChEBI190834_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190834_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190834_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190834_s0_t1.sdf

Formula	C₂₁H₂₄O₆
MW	372.42
InChIKey	SKGAUCQVPASZHY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.8715
PSA	96.22
MR	102.614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.91934
PM7_Total_Energy_ev	-4674.21193
PM7_Electronic_Energy_ev	-37570.25954
PM7_Dipole_Debye	2.48875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	370.05
PM7_COSMO_Volue_cubic_ang	461.9
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	2.7034483931503637
OPENEYE_Name	(~{Z})-4,5-dihydroxy-1-(4-hydroxy-3-methoxy-phenyl)-7-(3-methoxyphenyl)hept-4-en-3-one
SMILES	c1cc(cc(c1)OC)CCC(=C(C(=O)CCc2ccc(c(c2)OC)O)O)O
Canonical_SMILES	COc1cccc(c1)CC/C(=C(C(=O)CCc1ccc(c(c1)OC)O)/O)/O
InChI	1/C21H24O6/c1-26-16-5-3-4-14(12-16)7-10-18(23)21(25)19(24)11-8-15-6-9-17(22)20(13-15)27-2/h3-6,9,12-13,22-23,25H,7-8,10-11H2,1-2H3
InChI_3D	1S/C21H24O6/c1-26-16-5-3-4-14(12-16)7-10-18(23)21(25)19(24)11-8-15-6-9-17(22)20(13-15)27-2/h3-6,9,12-13,22-23,25H,7-8,10-11H2,1-2H3/b21-18-
AuxInfo	1/0/N:15,16,1,2,4,3,17,18,5,19,20,6,7,8,9,10,11,13,14,12,21,24,22,23,25,26,27/rA:51nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;;;s8;s9;s13s17;s14s18;w13s14;s13;d14;s11;s21;s10s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s25;/rC:-.8675,.4975,0;;6.9304,-.0113,0;-.8675,1.5027,0;7.795,.4913,0;.8675,1.5027,0;7.798,-1.5139,0;.8675,.4975,0;6.9275,-1.0113,0;0,2.0104,0;8.6655,-.0113,0;8.6715,-1.0165,0;3.4634,-1.0063,0;4.3272,-2.5075,0;-.866,3.5104,0;10.4035,-1.0165,0;1.7328,-.0038,0;6.0607,-1.51,0;2.5981,-.505,0;5.194,-2.0088,0;3.4619,-2.0063,0;4.3301,-.5075,0;4.3258,-3.5075,0;9.5301,.4912,0;2.5952,-2.505,0;0,3.0104,0;9.5375,-1.5165,0;-1.3001,.2469,0;0,-.5,0;6.4974,.2387,0;-1.3012,1.7514,0;7.7943,.9913,0;1.3012,1.7514,0;7.7966,-2.0139,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;10.1535,-.5834,0;10.6535,-1.4495,0;10.8365,-.7665,0;1.9834,.4289,0;1.4822,-.4364,0;5.8114,-1.0767,0;6.3101,-1.9434,0;2.3475,-.9377,0;2.8487,-.0724,0;5.4434,-2.4422,0;4.9446,-1.5754,0;4.3309,-.0075,0;9.5286,.9912,0;2.1625,-2.2544,0;
Duplicates	ChEBI190834_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190834_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190834_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190834_s0_t1.sdf