CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191804 (105556)

Formula C₃₀H₃₂O₆

MW 488.58

InChIKey SKCPIJZMAFLOJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 3

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 4.44

logP 6.9962

PSA 100.13

MR 145.391

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.34545

PM7_Total_Energy_ev -5888.35579

PM7_Electronic_Energy_ev -58298.67321

PM7_Dipole_Debye 4.18565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 459.19

PM7_COSMO_Volue_cubic_ang 608.78

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 2.634283134000488

OPENEYE_Name 8-(2,4-dihydroxyphenyl)-7-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-pyrano[3,2-g]chromen-6-one

SMILES c1cc(cc(c1c2c(c(=O)c3c(o2)cc4c(c3O)C=CC(O4)(C)C)CC=C(C)CCC=C(C)C)O)O

Canonical_SMILES C/C(=CCc1c(oc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)c1ccc(cc1O)O)/CCC=C(C)C

InChI 1/C30H32O6/c1-17(2)7-6-8-18(3)9-11-22-28(34)26-25(35-29(22)20-12-10-19(31)15-23(20)32)16-24-21(27(26)33)13-14-30(4,5)36-24/h7,9-10,12-16,31-33H,6,8,11H2,1-5H3

InChI_3D 1S/C30H32O6/c1-17(2)7-6-8-18(3)9-11-22-28(34)26-25(35-29(22)20-12-10-19(31)15-23(20)32)16-24-21(27(26)33)13-14-30(4,5)36-24/h7,9-10,12-16,31-33H,6,8,11H2,1-5H3/b18-9+

AuxInfo 1/0/N:24,25,23,26,27,29,19,30,18,2,28,1,13,14,4,3,21,20,10,5,6,17,11,8,9,7,12,16,15,22,34,35,36,31,32,33/E:(1,2)(4,5)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s3d7;s2d4;s4d5;d6s7;s6;d13;s5;s7;d15s16;;;w18;d19;s14;s20;s21;s21;s22;s22;s17s18;s19;s20s29;d16;s9s15;s8s22;s10;s11;s12;s1;s2;s3;s4;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;/rC:-2.3841,-1.3788,0;-3.2494,-1.88,0;2.6038,-1.5045,0;-2.3841,-3.384,0;-1.5143,-1.8828,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-3.2539,-2.88,0;-1.5099,-2.8879,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;.8679,.5078,0;;-1.7349,.995,0;-4.3402,3.4875,0;-1.7378,1.995,0;-4.3431,4.4875,0;5.2158,-1.0053,0;-.8733,2.4975,0;-3.4786,4.99,0;-5.2106,4.9849,0;6.9394,-.7023,0;5.8119,-2.6506,0;-.8675,.4975,0;-3.4728,2.99,0;-2.6053,2.4925,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-4.1214,-3.3775,0;-.6446,-3.3892,0;2.5985,1.5067,0;-2.384,-.8788,0;-3.6821,-1.6294,0;2.6033,-2.0045,0;-2.3863,-3.884,0;4.3406,1.0093,0;5.6486,.2525,0;-2.1672,.7437,0;-4.7725,3.2362,0;-.622,2.0652,0;-.441,2.7487,0;-1.1245,2.9298,0;-3.2273,4.5577,0;-3.7298,5.4222,0;-3.0463,5.2412,0;-4.9618,5.4187,0;-5.4593,4.5512,0;-5.6443,5.2337,0;7.0259,-1.1948,0;6.8528,-.2099,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;-1.1162,.0638,0;-.6187,.9312,0;-3.7215,2.5562,0;-3.224,3.4237,0;-2.3566,2.9262,0;-2.854,2.0587,0;-4.1229,-3.8775,0;-.2113,-3.1399,0;3.0309,1.7579,0;

Duplicates ChEBI191804

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191804.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191804.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191804.sdf

Formula	C₃₀H₃₂O₆
MW	488.58
InChIKey	SKCPIJZMAFLOJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	3
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	4.44
logP	6.9962
PSA	100.13
MR	145.391
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.34545
PM7_Total_Energy_ev	-5888.35579
PM7_Electronic_Energy_ev	-58298.67321
PM7_Dipole_Debye	4.18565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	459.19
PM7_COSMO_Volue_cubic_ang	608.78
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	2.634283134000488
OPENEYE_Name	8-(2,4-dihydroxyphenyl)-7-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-pyrano[3,2-g]chromen-6-one
SMILES	c1cc(cc(c1c2c(c(=O)c3c(o2)cc4c(c3O)C=CC(O4)(C)C)CC=C(C)CCC=C(C)C)O)O
Canonical_SMILES	C/C(=CCc1c(oc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)c1ccc(cc1O)O)/CCC=C(C)C
InChI	1/C30H32O6/c1-17(2)7-6-8-18(3)9-11-22-28(34)26-25(35-29(22)20-12-10-19(31)15-23(20)32)16-24-21(27(26)33)13-14-30(4,5)36-24/h7,9-10,12-16,31-33H,6,8,11H2,1-5H3
InChI_3D	1S/C30H32O6/c1-17(2)7-6-8-18(3)9-11-22-28(34)26-25(35-29(22)20-12-10-19(31)15-23(20)32)16-24-21(27(26)33)13-14-30(4,5)36-24/h7,9-10,12-16,31-33H,6,8,11H2,1-5H3/b18-9+
AuxInfo	1/0/N:24,25,23,26,27,29,19,30,18,2,28,1,13,14,4,3,21,20,10,5,6,17,11,8,9,7,12,16,15,22,34,35,36,31,32,33/E:(1,2)(4,5)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s3d7;s2d4;s4d5;d6s7;s6;d13;s5;s7;d15s16;;;w18;d19;s14;s20;s21;s21;s22;s22;s17s18;s19;s20s29;d16;s9s15;s8s22;s10;s11;s12;s1;s2;s3;s4;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;/rC:-2.3841,-1.3788,0;-3.2494,-1.88,0;2.6038,-1.5045,0;-2.3841,-3.384,0;-1.5143,-1.8828,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-3.2539,-2.88,0;-1.5099,-2.8879,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;.8679,.5078,0;;-1.7349,.995,0;-4.3402,3.4875,0;-1.7378,1.995,0;-4.3431,4.4875,0;5.2158,-1.0053,0;-.8733,2.4975,0;-3.4786,4.99,0;-5.2106,4.9849,0;6.9394,-.7023,0;5.8119,-2.6506,0;-.8675,.4975,0;-3.4728,2.99,0;-2.6053,2.4925,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-4.1214,-3.3775,0;-.6446,-3.3892,0;2.5985,1.5067,0;-2.384,-.8788,0;-3.6821,-1.6294,0;2.6033,-2.0045,0;-2.3863,-3.884,0;4.3406,1.0093,0;5.6486,.2525,0;-2.1672,.7437,0;-4.7725,3.2362,0;-.622,2.0652,0;-.441,2.7487,0;-1.1245,2.9298,0;-3.2273,4.5577,0;-3.7298,5.4222,0;-3.0463,5.2412,0;-4.9618,5.4187,0;-5.4593,4.5512,0;-5.6443,5.2337,0;7.0259,-1.1948,0;6.8528,-.2099,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;-1.1162,.0638,0;-.6187,.9312,0;-3.7215,2.5562,0;-3.224,3.4237,0;-2.3566,2.9262,0;-2.854,2.0587,0;-4.1229,-3.8775,0;-.2113,-3.1399,0;3.0309,1.7579,0;
Duplicates	ChEBI191804
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191804.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191804.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191804.sdf