CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186273 (100817)

Formula C₂₅H₂₆O₇

MW 438.48

InChIKey XUHTYQLVSNYQKM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 4.4645

PSA 120.36

MR 123.504

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.87494

PM7_Total_Energy_ev -5489.19837

PM7_Electronic_Energy_ev -47931.81206

PM7_Dipole_Debye 6.17497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 428.44

PM7_COSMO_Volue_cubic_ang 513.75

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.6943713371090863

OPENEYE_Name 8-(2,4-dihydroxyphenyl)-5-hydroxy-7-(3-hydroxy-3-methyl-butyl)-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)CCC(C)(C)O)O)O

Canonical_SMILES Oc1ccc(c(c1)O)c1oc2cc3OC(C)(C)C=Cc3c(c2c(=O)c1CCC(O)(C)C)O

InChI 1/C25H26O7/c1-24(2,30)9-7-16-22(29)20-19(31-23(16)14-6-5-13(26)11-17(14)27)12-18-15(21(20)28)8-10-25(3,4)32-18/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3

InChI_3D 1S/C25H26O7/c1-24(2,30)9-7-16-22(29)20-19(31-23(16)14-6-5-13(26)11-17(14)27)12-18-15(21(20)28)8-10-25(3,4)32-18/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3

AuxInfo 1/0/N:21,22,19,20,2,1,23,13,24,14,4,3,10,5,6,17,11,8,9,7,12,16,15,25,18,29,30,31,26,32,27,28/E:(1,2)(3,4)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s3d7;s2d4;s4d5;d6s7;s6;d13;s5;s7;d15s16;s14;s18;s18;;;s17;s23;s21s22s24;d16;s9s15;s8s18;s10;s11;s12;s25;s1;s2;s3;s4;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s30;s31;s32;/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;;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;-3.0999,.625,0;-3.4699,1.99,0;-.8675,.4975,0;-1.7349,.995,0;-2.6024,1.4925,0;.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;-2.1049,2.3599,0;-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;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;-3.5336,.8738,0;-2.6662,.3763,0;-3.3486,.1913,0;-3.7186,1.5562,0;-3.9036,2.2387,0;-3.2211,2.4237,0;-1.1162,.0638,0;-.6187,.9312,0;-1.9837,.5613,0;-1.4862,1.4287,0;-4.1229,-3.8775,0;-.2113,-3.1399,0;2.1648,1.7555,0;-2.3562,2.7922,0;

Duplicates ChEBI186273

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186273.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186273.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186273.sdf

Formula	C₂₅H₂₆O₇
MW	438.48
InChIKey	XUHTYQLVSNYQKM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	4.4645
PSA	120.36
MR	123.504
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.87494
PM7_Total_Energy_ev	-5489.19837
PM7_Electronic_Energy_ev	-47931.81206
PM7_Dipole_Debye	6.17497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	428.44
PM7_COSMO_Volue_cubic_ang	513.75
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.6943713371090863
OPENEYE_Name	8-(2,4-dihydroxyphenyl)-5-hydroxy-7-(3-hydroxy-3-methyl-butyl)-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)CCC(C)(C)O)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)c1oc2cc3OC(C)(C)C=Cc3c(c2c(=O)c1CCC(O)(C)C)O
InChI	1/C25H26O7/c1-24(2,30)9-7-16-22(29)20-19(31-23(16)14-6-5-13(26)11-17(14)27)12-18-15(21(20)28)8-10-25(3,4)32-18/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
InChI_3D	1S/C25H26O7/c1-24(2,30)9-7-16-22(29)20-19(31-23(16)14-6-5-13(26)11-17(14)27)12-18-15(21(20)28)8-10-25(3,4)32-18/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
AuxInfo	1/0/N:21,22,19,20,2,1,23,13,24,14,4,3,10,5,6,17,11,8,9,7,12,16,15,25,18,29,30,31,26,32,27,28/E:(1,2)(3,4)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s3d7;s2d4;s4d5;d6s7;s6;d13;s5;s7;d15s16;s14;s18;s18;;;s17;s23;s21s22s24;d16;s9s15;s8s18;s10;s11;s12;s25;s1;s2;s3;s4;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s30;s31;s32;/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;;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;-3.0999,.625,0;-3.4699,1.99,0;-.8675,.4975,0;-1.7349,.995,0;-2.6024,1.4925,0;.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;-2.1049,2.3599,0;-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;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;-3.5336,.8738,0;-2.6662,.3763,0;-3.3486,.1913,0;-3.7186,1.5562,0;-3.9036,2.2387,0;-3.2211,2.4237,0;-1.1162,.0638,0;-.6187,.9312,0;-1.9837,.5613,0;-1.4862,1.4287,0;-4.1229,-3.8775,0;-.2113,-3.1399,0;2.1648,1.7555,0;-2.3562,2.7922,0;
Duplicates	ChEBI186273
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186273.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186273.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186273.sdf