CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178568 (94690)

Formula C₂₅H₂₄O₆

MW 420.46

InChIKey JVMXBCHVJJXDDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 5.4004

PSA 89.13

MR 121.333

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.97873

PM7_Total_Energy_ev -5165.74692

PM7_Electronic_Energy_ev -41716.20493

PM7_Dipole_Debye 2.41426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 438.14

PM7_COSMO_Volue_cubic_ang 488.97

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 2.6210859508156807

OPENEYE_Name 5-hydroxy-7-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,2-dimethyl-pyrano[3,2-g]chromen-6-one

SMILES c1cc(cc(c1c2coc3cc4c(c(c3c2=O)O)C=CC(O4)(C)C)O)OCC=C(C)C

Canonical_SMILES CC(=CCOc1ccc(c(c1)O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)C

InChI 1/C25H24O6/c1-14(2)8-10-29-15-5-6-16(19(26)11-15)18-13-30-21-12-20-17(7-9-25(3,4)31-20)23(27)22(21)24(18)28/h5-9,11-13,26-27H,10H2,1-4H3

InChI_3D 1S/C25H24O6/c1-14(2)8-10-29-15-5-6-16(19(26)11-15)18-13-30-21-12-20-17(7-9-25(3,4)31-20)23(27)22(21)24(18)28/h5-9,11-13,26-27H,10H2,1-4H3

AuxInfo 1/0/N:21,22,23,24,2,1,13,18,14,25,4,3,15,19,10,5,6,16,11,8,9,7,12,17,20,29,30,26,31,27,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s3d7;s2d4;s4d5;d6s7;s6;d13;;s5d15;s7s16;;d18;s14;s19;s19;s20;s20;s18;d17;s9s15;s8s20;s11;s12;s10s25;s1;s2;s3;s4;s13;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;/rC:-.8674,1.5027,0;-1.7349,2.0002,0;2.6038,-1.5045,0;-2.6025,.4976,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6024,1.5028,0;-1.735,-.0102,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;-3.4647,4.0041,0;-2.5979,4.5028,0;5.2158,-1.0053,0;-2.5964,5.5028,0;-1.7326,4.0015,0;6.9394,-.7023,0;5.8119,-2.6506,0;-3.4662,3.0041,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-1.7351,-1.0102,0;2.5985,1.5067,0;-3.4677,2.0041,0;-.4347,1.7533,0;-1.7349,2.5002,0;2.6033,-2.0045,0;-3.0362,.2489,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;-3.8973,4.2547,0;-3.0964,5.5035,0;-2.0964,5.502,0;-2.5956,6.0028,0;-1.482,4.4341,0;-1.9833,3.5688,0;-1.3,3.7508,0;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;-3.9662,3.0049,0;-2.9662,3.0033,0;-2.1681,-1.2601,0;2.1648,1.7555,0;

Duplicates ChEBI178568

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178568.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178568.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178568.sdf

Formula	C₂₅H₂₄O₆
MW	420.46
InChIKey	JVMXBCHVJJXDDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	5.4004
PSA	89.13
MR	121.333
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.97873
PM7_Total_Energy_ev	-5165.74692
PM7_Electronic_Energy_ev	-41716.20493
PM7_Dipole_Debye	2.41426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	438.14
PM7_COSMO_Volue_cubic_ang	488.97
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	2.6210859508156807
OPENEYE_Name	5-hydroxy-7-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,2-dimethyl-pyrano[3,2-g]chromen-6-one
SMILES	c1cc(cc(c1c2coc3cc4c(c(c3c2=O)O)C=CC(O4)(C)C)O)OCC=C(C)C
Canonical_SMILES	CC(=CCOc1ccc(c(c1)O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)C
InChI	1/C25H24O6/c1-14(2)8-10-29-15-5-6-16(19(26)11-15)18-13-30-21-12-20-17(7-9-25(3,4)31-20)23(27)22(21)24(18)28/h5-9,11-13,26-27H,10H2,1-4H3
InChI_3D	1S/C25H24O6/c1-14(2)8-10-29-15-5-6-16(19(26)11-15)18-13-30-21-12-20-17(7-9-25(3,4)31-20)23(27)22(21)24(18)28/h5-9,11-13,26-27H,10H2,1-4H3
AuxInfo	1/0/N:21,22,23,24,2,1,13,18,14,25,4,3,15,19,10,5,6,16,11,8,9,7,12,17,20,29,30,26,31,27,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s3d7;s2d4;s4d5;d6s7;s6;d13;;s5d15;s7s16;;d18;s14;s19;s19;s20;s20;s18;d17;s9s15;s8s20;s11;s12;s10s25;s1;s2;s3;s4;s13;s14;s15;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;/rC:-.8674,1.5027,0;-1.7349,2.0002,0;2.6038,-1.5045,0;-2.6025,.4976,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6024,1.5028,0;-1.735,-.0102,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;-3.4647,4.0041,0;-2.5979,4.5028,0;5.2158,-1.0053,0;-2.5964,5.5028,0;-1.7326,4.0015,0;6.9394,-.7023,0;5.8119,-2.6506,0;-3.4662,3.0041,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-1.7351,-1.0102,0;2.5985,1.5067,0;-3.4677,2.0041,0;-.4347,1.7533,0;-1.7349,2.5002,0;2.6033,-2.0045,0;-3.0362,.2489,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;-3.8973,4.2547,0;-3.0964,5.5035,0;-2.0964,5.502,0;-2.5956,6.0028,0;-1.482,4.4341,0;-1.9833,3.5688,0;-1.3,3.7508,0;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;-3.9662,3.0049,0;-2.9662,3.0033,0;-2.1681,-1.2601,0;2.1648,1.7555,0;
Duplicates	ChEBI178568
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178568.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178568.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178568.sdf