CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179726_s0 (95671)

Formula C₃₀H₃₂O₇

MW 504.58

InChIKey MDRSLFCGMSYIKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.57

logP 6.7018

PSA 120.36

MR 147.414

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.20105

PM7_Total_Energy_ev -6183.20123

PM7_Electronic_Energy_ev -59522.95924

PM7_Dipole_Debye 3.66352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 498.75

PM7_COSMO_Volue_cubic_ang 615.56

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 3.1178534638748867

OPENEYE_Name (8~{S})-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-6-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c4c(c(c3O)CC=C(C)C)OC(C=C4)(C)CCC=C(C)C)O)O)O

Canonical_SMILES CC(=CCc1c2O[C@@](C)(CCC=C(C)C)C=Cc2c2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)C

InChI 1/C30H32O7/c1-16(2)7-6-13-30(5)14-12-20-28(37-30)19(10-8-17(3)4)24(33)23-25(34)26(35)27(36-29(20)23)18-9-11-21(31)22(32)15-18/h7-9,11-12,14-15,31-33,35H,6,10,13H2,1-5H3

InChI_3D 1S/C30H32O7/c1-16(2)7-6-13-30(5)14-12-20-28(37-30)19(10-8-17(3)4)24(33)23-25(34)26(35)27(36-29(20)23)18-9-11-21(31)22(32)15-18/h7-9,11-12,14-15,31-33,35H,6,10,13H2,1-5H3/t30-/m0/s1

AuxInfo 1/0/N:25,26,23,24,27,29,19,18,1,28,2,13,30,14,3,21,20,4,7,5,10,11,6,12,16,17,15,9,8,22,34,35,36,31,37,32,33/E:(1,2)(3,4)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s5d7;s2;s3d10;d6s7;s5;d13;s4;s6;d15s16;;;d18;d19;s14;s20;s20;s21;s21;s22;s7s18;s19;s22s29;d16;s8s15;s9s22;s10;s11;s12;s17;s1;s2;s3;s13;s14;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;s36;s37;/rC:.4855,-2.6065,0;-.0164,-3.4714,0;-1.0127,-1.7313,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;-1.0216,-3.4663,0;-1.5249,-2.5962,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;4.7741,2.7408,0;7.9059,-2.4477,0;5.6422,3.2371,0;8.8467,-2.1088,0;5.0414,-.0275,0;6.5061,2.7335,0;5.6464,4.2371,0;9.0237,-1.1246,0;9.6106,-2.7542,0;5.81,.6122,0;3.9102,3.2444,0;7.142,-1.8023,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-1.5234,-4.3312,0;-2.5248,-2.5911,0;1.5231,2.6011,0;-1,.007,0;.9855,-2.609,0;.232,-3.9053,0;-1.2593,-1.2963,0;3.2694,-1.3293,0;4.781,-1.3369,0;4.772,2.2408,0;7.8174,-2.9398,0;6.2543,2.3015,0;6.7579,3.1655,0;6.9381,2.4817,0;6.1464,4.235,0;5.1464,4.2392,0;5.6485,4.7371,0;8.5316,-1.0361,0;9.5158,-1.2131,0;9.1122,-.6325,0;9.9333,-2.3722,0;9.2879,-3.1361,0;9.9925,-3.0769,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;3.4782,3.4963,0;4.162,3.6764,0;7.4647,-1.4203,0;6.8193,-2.1842,0;6.0555,-1.5388,0;6.7009,-.775,0;-1.2744,-4.7648,0;-2.777,-3.0229,0;1.0231,2.6027,0;-1.247,.4417,0;

Duplicates ChEBI179726_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179726_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179726_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179726_s0.sdf

Formula	C₃₀H₃₂O₇
MW	504.58
InChIKey	MDRSLFCGMSYIKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.57
logP	6.7018
PSA	120.36
MR	147.414
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.20105
PM7_Total_Energy_ev	-6183.20123
PM7_Electronic_Energy_ev	-59522.95924
PM7_Dipole_Debye	3.66352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	498.75
PM7_COSMO_Volue_cubic_ang	615.56
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	3.1178534638748867
OPENEYE_Name	(8~{S})-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-6-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c4c(c(c3O)CC=C(C)C)OC(C=C4)(C)CCC=C(C)C)O)O)O
Canonical_SMILES	CC(=CCc1c2O[C@@](C)(CCC=C(C)C)C=Cc2c2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)C
InChI	1/C30H32O7/c1-16(2)7-6-13-30(5)14-12-20-28(37-30)19(10-8-17(3)4)24(33)23-25(34)26(35)27(36-29(20)23)18-9-11-21(31)22(32)15-18/h7-9,11-12,14-15,31-33,35H,6,10,13H2,1-5H3
InChI_3D	1S/C30H32O7/c1-16(2)7-6-13-30(5)14-12-20-28(37-30)19(10-8-17(3)4)24(33)23-25(34)26(35)27(36-29(20)23)18-9-11-21(31)22(32)15-18/h7-9,11-12,14-15,31-33,35H,6,10,13H2,1-5H3/t30-/m0/s1
AuxInfo	1/0/N:25,26,23,24,27,29,19,18,1,28,2,13,30,14,3,21,20,4,7,5,10,11,6,12,16,17,15,9,8,22,34,35,36,31,37,32,33/E:(1,2)(3,4)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s5d7;s2;s3d10;d6s7;s5;d13;s4;s6;d15s16;;;d18;d19;s14;s20;s20;s21;s21;s22;s7s18;s19;s22s29;d16;s8s15;s9s22;s10;s11;s12;s17;s1;s2;s3;s13;s14;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;s36;s37;/rC:.4855,-2.6065,0;-.0164,-3.4714,0;-1.0127,-1.7313,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;-1.0216,-3.4663,0;-1.5249,-2.5962,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;4.7741,2.7408,0;7.9059,-2.4477,0;5.6422,3.2371,0;8.8467,-2.1088,0;5.0414,-.0275,0;6.5061,2.7335,0;5.6464,4.2371,0;9.0237,-1.1246,0;9.6106,-2.7542,0;5.81,.6122,0;3.9102,3.2444,0;7.142,-1.8023,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-1.5234,-4.3312,0;-2.5248,-2.5911,0;1.5231,2.6011,0;-1,.007,0;.9855,-2.609,0;.232,-3.9053,0;-1.2593,-1.2963,0;3.2694,-1.3293,0;4.781,-1.3369,0;4.772,2.2408,0;7.8174,-2.9398,0;6.2543,2.3015,0;6.7579,3.1655,0;6.9381,2.4817,0;6.1464,4.235,0;5.1464,4.2392,0;5.6485,4.7371,0;8.5316,-1.0361,0;9.5158,-1.2131,0;9.1122,-.6325,0;9.9333,-2.3722,0;9.2879,-3.1361,0;9.9925,-3.0769,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;3.4782,3.4963,0;4.162,3.6764,0;7.4647,-1.4203,0;6.8193,-2.1842,0;6.0555,-1.5388,0;6.7009,-.775,0;-1.2744,-4.7648,0;-2.777,-3.0229,0;1.0231,2.6027,0;-1.247,.4417,0;
Duplicates	ChEBI179726_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179726_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179726_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179726_s0.sdf