CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183929_s0 (98675)

Formula C₃₀H₃₄O₈

MW 522.59

InChIKey LARSXHUKWMVHRB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.56

logP 4.8896

PSA 122.52

MR 144.95

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.29032

PM7_Total_Energy_ev -6505.03659

PM7_Electronic_Energy_ev -64668.21628

PM7_Dipole_Debye 2.51219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 514.78

PM7_COSMO_Volue_cubic_ang 652.26

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -4.8335

PM7_Electronigativity_ev 4.8335

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 2.8775369195713756

OPENEYE_Name methyl (2~{R})-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxo-furan-2-carboxylate

SMILES c1cc(c(cc1CC2(C(=C(C(=O)O2)OC)c3cc(c(c(c3)O)O)CC=C(C)C)C(=O)OC)CC=C(C)C)O

Canonical_SMILES COC1=C(c2cc(O)c(c(c2)CC=C(C)C)O)[C@](OC1=O)(Cc1ccc(c(c1)CC=C(C)C)O)C(=O)OC

InChI 1/C30H34O8/c1-17(2)7-10-20-13-19(9-12-23(20)31)16-30(29(35)37-6)25(27(36-5)28(34)38-30)22-14-21(11-8-18(3)4)26(33)24(32)15-22/h7-9,12-15,31-33H,10-11,16H2,1-6H3

InChI_3D 1S/C30H34O8/c1-17(2)7-10-20-13-19(9-12-23(20)31)16-30(29(35)37-6)25(27(36-5)28(34)38-30)22-14-21(11-8-18(3)4)26(33)24(32)15-22/h7-9,12-15,31-33H,10-11,16H2,1-6H3/t30-/m1/s1

AuxInfo 1/0/N:24,25,22,23,26,27,17,16,1,29,28,2,5,3,4,30,19,18,7,9,8,6,10,11,13,12,14,15,20,21,34,35,36,31,32,37,38,33/E:(1,2)(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;s5;s2d9;d4;d8s11;s6;d13;s14;;;d16;d17;;s13s20;s18;s18;s19;s19;;;s8s16;s9s17;s7s21;d15;d20;s15s21;s10;s11;s12;s14s26;s20s27;s1;s2;s3;s4;s5;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;s36;/rC:2.6894,3.3279,0;3.1929,4.1979,0;.6164,-2.3289,0;2.0213,-1.3108,0;1.1877,4.197,0;1.0269,-1.417,0;1.6893,3.3319,0;1.2063,-3.1429,0;1.6913,5.067,0;2.6964,5.0719,0;2.6111,-2.1247,0;2.2066,-3.0449,0;;-1.0015,0,0;-1.308,.9518,0;.3852,-4.9665,0;.688,6.7972,0;-.6097,-5.0669,0;-.312,6.7953,0;1.2246,.5435,0;.3118,.9518,0;-1.1942,-4.2555,0;-1.0203,-5.9788,0;-.8136,7.6604,0;-.8104,5.9283,0;-2.5847,-.7024,0;2.9475,.7215,0;.7957,-4.0547,0;1.1896,5.9321,0;1.1884,2.4664,0;-2.2592,1.2604,0;1.3274,-.4512,0;-.5007,1.5426,0;3.1973,5.9374,0;3.6055,-2.0185,0;2.7934,-3.8546,0;-1.5903,-.8082,0;2.0347,1.1299,0;2.9383,2.8943,0;3.6929,4.1959,0;.119,-2.3799,0;2.2245,-.854,0;.6877,4.1968,0;.6774,-5.3723,0;.9372,7.2307,0;-.7884,-3.9633,0;-1.5999,-4.5477,0;-1.4864,-3.8498,0;-1.4762,-5.7735,0;-.5643,-6.184,0;-1.2255,-6.4347,0;-.3811,7.9112,0;-1.2462,7.4096,0;-1.0645,8.0929,0;-1.2439,6.1775,0;-.3769,5.6792,0;-1.0596,5.4949,0;-2.5318,-.2052,0;-2.6376,-1.1996,0;-3.0819,-.6495,0;3.1517,1.1779,0;3.4039,.5174,0;2.7433,.2651,0;.3398,-3.8494,0;1.2517,-4.26,0;1.6222,6.1829,0;.7571,5.6813,0;1.6212,2.216,0;.7557,2.7169,0;3.6973,5.9369,0;3.9001,-2.4225,0;2.5895,-4.3111,0;

Duplicates ChEBI183929_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183929_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183929_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183929_s0.sdf

Formula	C₃₀H₃₄O₈
MW	522.59
InChIKey	LARSXHUKWMVHRB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.56
logP	4.8896
PSA	122.52
MR	144.95
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.29032
PM7_Total_Energy_ev	-6505.03659
PM7_Electronic_Energy_ev	-64668.21628
PM7_Dipole_Debye	2.51219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	514.78
PM7_COSMO_Volue_cubic_ang	652.26
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-4.8335
PM7_Electronigativity_ev	4.8335
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	2.8775369195713756
OPENEYE_Name	methyl (2~{R})-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxo-furan-2-carboxylate
SMILES	c1cc(c(cc1CC2(C(=C(C(=O)O2)OC)c3cc(c(c(c3)O)O)CC=C(C)C)C(=O)OC)CC=C(C)C)O
Canonical_SMILES	COC1=C(c2cc(O)c(c(c2)CC=C(C)C)O)[C@](OC1=O)(Cc1ccc(c(c1)CC=C(C)C)O)C(=O)OC
InChI	1/C30H34O8/c1-17(2)7-10-20-13-19(9-12-23(20)31)16-30(29(35)37-6)25(27(36-5)28(34)38-30)22-14-21(11-8-18(3)4)26(33)24(32)15-22/h7-9,12-15,31-33H,10-11,16H2,1-6H3
InChI_3D	1S/C30H34O8/c1-17(2)7-10-20-13-19(9-12-23(20)31)16-30(29(35)37-6)25(27(36-5)28(34)38-30)22-14-21(11-8-18(3)4)26(33)24(32)15-22/h7-9,12-15,31-33H,10-11,16H2,1-6H3/t30-/m1/s1
AuxInfo	1/0/N:24,25,22,23,26,27,17,16,1,29,28,2,5,3,4,30,19,18,7,9,8,6,10,11,13,12,14,15,20,21,34,35,36,31,32,37,38,33/E:(1,2)(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;s5;s2d9;d4;d8s11;s6;d13;s14;;;d16;d17;;s13s20;s18;s18;s19;s19;;;s8s16;s9s17;s7s21;d15;d20;s15s21;s10;s11;s12;s14s26;s20s27;s1;s2;s3;s4;s5;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;s36;/rC:2.6894,3.3279,0;3.1929,4.1979,0;.6164,-2.3289,0;2.0213,-1.3108,0;1.1877,4.197,0;1.0269,-1.417,0;1.6893,3.3319,0;1.2063,-3.1429,0;1.6913,5.067,0;2.6964,5.0719,0;2.6111,-2.1247,0;2.2066,-3.0449,0;;-1.0015,0,0;-1.308,.9518,0;.3852,-4.9665,0;.688,6.7972,0;-.6097,-5.0669,0;-.312,6.7953,0;1.2246,.5435,0;.3118,.9518,0;-1.1942,-4.2555,0;-1.0203,-5.9788,0;-.8136,7.6604,0;-.8104,5.9283,0;-2.5847,-.7024,0;2.9475,.7215,0;.7957,-4.0547,0;1.1896,5.9321,0;1.1884,2.4664,0;-2.2592,1.2604,0;1.3274,-.4512,0;-.5007,1.5426,0;3.1973,5.9374,0;3.6055,-2.0185,0;2.7934,-3.8546,0;-1.5903,-.8082,0;2.0347,1.1299,0;2.9383,2.8943,0;3.6929,4.1959,0;.119,-2.3799,0;2.2245,-.854,0;.6877,4.1968,0;.6774,-5.3723,0;.9372,7.2307,0;-.7884,-3.9633,0;-1.5999,-4.5477,0;-1.4864,-3.8498,0;-1.4762,-5.7735,0;-.5643,-6.184,0;-1.2255,-6.4347,0;-.3811,7.9112,0;-1.2462,7.4096,0;-1.0645,8.0929,0;-1.2439,6.1775,0;-.3769,5.6792,0;-1.0596,5.4949,0;-2.5318,-.2052,0;-2.6376,-1.1996,0;-3.0819,-.6495,0;3.1517,1.1779,0;3.4039,.5174,0;2.7433,.2651,0;.3398,-3.8494,0;1.2517,-4.26,0;1.6222,6.1829,0;.7571,5.6813,0;1.6212,2.216,0;.7557,2.7169,0;3.6973,5.9369,0;3.9001,-2.4225,0;2.5895,-4.3111,0;
Duplicates	ChEBI183929_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183929_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183929_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183929_s0.sdf