CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185620_s0 (100228)

Formula C₂₉H₃₀O₇

MW 490.55

InChIKey UWDJCYWVPNETPR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 5.5122

PSA 113.29

MR 137.978

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.3035

PM7_Total_Energy_ev -6033.50011

PM7_Electronic_Energy_ev -56016.29273

PM7_Dipole_Debye 1.9402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 500.32

PM7_COSMO_Volue_cubic_ang 598.88

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 2.787591846298032

OPENEYE_Name methyl 3-[(1~{R})-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methyl-but-2-enyl]-4-hydroxy-benzoate

SMILES c1ccc(cc1)CCC(=O)c2c(cc(c(c2O)C(c3cc(ccc3O)C(=O)OC)C=C(C)C)OC)O

Canonical_SMILES COC(=O)c1ccc(c(c1)[C@H](c1c(OC)cc(c(c1O)C(=O)CCc1ccccc1)O)C=C(C)C)O

InChI 1/C29H30O7/c1-17(2)14-21(20-15-19(29(34)36-4)11-13-22(20)30)26-25(35-3)16-24(32)27(28(26)33)23(31)12-10-18-8-6-5-7-9-18/h5-9,11,13-16,21,30,32-33H,10,12H2,1-4H3

InChI_3D 1S/C29H30O7/c1-17(2)14-21(20-15-19(29(34)36-4)11-13-22(20)30)26-25(35-3)16-24(32)27(28(26)33)23(31)12-10-18-8-6-5-7-9-18/h5-9,11,13-16,21,30,32-33H,10,12H2,1-4H3/t21-/m1/s1

AuxInfo 1/0/N:23,24,25,26,1,2,3,5,6,27,4,28,7,19,8,9,22,12,10,13,29,15,20,16,17,14,11,18,21,32,30,33,34,31,35,36/E:(1,2)(6,7)(8,9)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4d8;;d5s6;s8;;s7d13;d9s11;s9d14;d11s14;;s11;s10;d19;s22;s22;;;s12;s20s27;s13s14s19;d20;d21;s15;s16;s18;s17s25;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7571,11.7655,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6261,11.2603,0;-.8851,10.2655,0;-2.6011,5.5052,0;-.891,11.2655,0;-.866,5.5104,0;0,2.0104,0;-1.7542,9.7603,0;-1.738,7.0104,0;-2.6291,10.2552,0;-1.7351,5.0052,0;-2.607,6.5052,0;-.8631,6.5155,0;-.7439,8.0163,0;0,5.0104,0;.622,12.145,0;-.2388,7.1532,0;.7612,7.1591,0;-.7337,6.2843,0;-4.339,6.4976,0;1.4924,10.6476,0;0,3.0104,0;0,4.0104,0;-1.7439,8.0104,0;.866,5.5104,0;.619,13.145,0;-3.4936,9.7526,0;-1.7336,4.0052,0;.0015,7.0181,0;-3.4752,7.0014,0;1.4895,11.6475,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7578,12.2655,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0591,11.5103,0;-.451,10.0174,0;-3.0334,5.2539,0;-.4964,8.4508,0;.7583,7.6591,0;.7642,6.6591,0;1.2612,7.1621,0;-.2992,6.0368,0;-1.1681,6.5317,0;-.9811,5.8498,0;-4.0871,6.0657,0;-4.5909,6.9295,0;-4.7709,6.2457,0;1.9924,10.649,0;.9924,10.6461,0;1.4939,10.1476,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-2.2438,8.0074,0;-3.9274,10.0014,0;-2.1662,3.7546,0;0,7.5181,0;

Duplicates ChEBI185620_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185620_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185620_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185620_s0.sdf

Formula	C₂₉H₃₀O₇
MW	490.55
InChIKey	UWDJCYWVPNETPR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	5.5122
PSA	113.29
MR	137.978
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.3035
PM7_Total_Energy_ev	-6033.50011
PM7_Electronic_Energy_ev	-56016.29273
PM7_Dipole_Debye	1.9402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	500.32
PM7_COSMO_Volue_cubic_ang	598.88
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	2.787591846298032
OPENEYE_Name	methyl 3-[(1~{R})-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methyl-but-2-enyl]-4-hydroxy-benzoate
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(c(c2O)C(c3cc(ccc3O)C(=O)OC)C=C(C)C)OC)O
Canonical_SMILES	COC(=O)c1ccc(c(c1)[C@H](c1c(OC)cc(c(c1O)C(=O)CCc1ccccc1)O)C=C(C)C)O
InChI	1/C29H30O7/c1-17(2)14-21(20-15-19(29(34)36-4)11-13-22(20)30)26-25(35-3)16-24(32)27(28(26)33)23(31)12-10-18-8-6-5-7-9-18/h5-9,11,13-16,21,30,32-33H,10,12H2,1-4H3
InChI_3D	1S/C29H30O7/c1-17(2)14-21(20-15-19(29(34)36-4)11-13-22(20)30)26-25(35-3)16-24(32)27(28(26)33)23(31)12-10-18-8-6-5-7-9-18/h5-9,11,13-16,21,30,32-33H,10,12H2,1-4H3/t21-/m1/s1
AuxInfo	1/0/N:23,24,25,26,1,2,3,5,6,27,4,28,7,19,8,9,22,12,10,13,29,15,20,16,17,14,11,18,21,32,30,33,34,31,35,36/E:(1,2)(6,7)(8,9)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4d8;;d5s6;s8;;s7d13;d9s11;s9d14;d11s14;;s11;s10;d19;s22;s22;;;s12;s20s27;s13s14s19;d20;d21;s15;s16;s18;s17s25;s21s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7571,11.7655,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6261,11.2603,0;-.8851,10.2655,0;-2.6011,5.5052,0;-.891,11.2655,0;-.866,5.5104,0;0,2.0104,0;-1.7542,9.7603,0;-1.738,7.0104,0;-2.6291,10.2552,0;-1.7351,5.0052,0;-2.607,6.5052,0;-.8631,6.5155,0;-.7439,8.0163,0;0,5.0104,0;.622,12.145,0;-.2388,7.1532,0;.7612,7.1591,0;-.7337,6.2843,0;-4.339,6.4976,0;1.4924,10.6476,0;0,3.0104,0;0,4.0104,0;-1.7439,8.0104,0;.866,5.5104,0;.619,13.145,0;-3.4936,9.7526,0;-1.7336,4.0052,0;.0015,7.0181,0;-3.4752,7.0014,0;1.4895,11.6475,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7578,12.2655,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0591,11.5103,0;-.451,10.0174,0;-3.0334,5.2539,0;-.4964,8.4508,0;.7583,7.6591,0;.7642,6.6591,0;1.2612,7.1621,0;-.2992,6.0368,0;-1.1681,6.5317,0;-.9811,5.8498,0;-4.0871,6.0657,0;-4.5909,6.9295,0;-4.7709,6.2457,0;1.9924,10.649,0;.9924,10.6461,0;1.4939,10.1476,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-2.2438,8.0074,0;-3.9274,10.0014,0;-2.1662,3.7546,0;0,7.5181,0;
Duplicates	ChEBI185620_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185620_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185620_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185620_s0.sdf