CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185881 (100467)

Formula C₂₇H₂₈O₇

MW 464.51

InChIKey KUMFNGIFCQBBKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 5.7104

PSA 87.36

MR 132.332

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.10521

PM7_Total_Energy_ev -5759.45429

PM7_Electronic_Energy_ev -51401.81008

PM7_Dipole_Debye 1.49763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 456.52

PM7_COSMO_Volue_cubic_ang 553.04

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.846760320678216

OPENEYE_Name 7-[4-(1,1-dimethylallyloxy)-3,5-dimethoxy-phenyl]-5-hydroxy-2,2-dimethyl-pyrano[3,2-g]chromen-6-one

SMILES c1c(cc(c(c1OC)OC(C=C)(C)C)OC)c2coc3cc4c(c(c3c2=O)O)C=CC(O4)(C)C

Canonical_SMILES C=CC(Oc1c(OC)cc(cc1OC)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)(C)C

InChI 1/C27H28O7/c1-8-26(2,3)34-25-20(30-6)11-15(12-21(25)31-7)17-14-32-19-13-18-16(9-10-27(4,5)33-18)23(28)22(19)24(17)29/h8-14,28H,1H2,2-7H3

InChI_3D 1S/C27H28O7/c1-8-26(2,3)34-25-20(30-6)11-15(12-21(25)31-7)17-14-32-19-13-18-16(9-10-27(4,5)33-18)23(28)22(19)24(17)29/h8-14,28H,1H2,2-7H3

AuxInfo 1/0/N:18,23,24,21,22,25,26,19,13,14,1,2,3,15,4,5,16,7,8,9,10,6,11,17,12,27,20,31,28,32,33,29,30,34/E:(2,3)(4,5)(6,7)(11,12)(20,21)(30,31)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;;d3s5;s3d6;s1;d2;d5s6;d9s10;s5;d13;;s4d15;s6s16;;d18;s14;s20;s20;;;;;s19s23s24;d17;s8s15;s7s20;s11;s9s25;s10s26;s12s27;s1;s2;s3;s13;s14;s15;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;/rC:-1.7306,-.0075,0;-.8675,1.4975,0;2.6038,-1.5045,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6026,.4925,0;-1.7394,1.9976,0;2.6012,.5067,0;-2.6114,1.4977,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;-6.7261,1.8607,0;-5.8586,1.3633,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;-5.4966,2.7303,0;-4.4916,1.0012,0;-3.4598,-1.0125,0;-.8733,3.4976,0;-4.9941,1.8658,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.5985,1.5067,0;-3.4657,-.0125,0;-1.7394,2.9976,0;-4.1295,2.3683,0;-1.7284,-.5075,0;-.4348,1.7481,0;2.6033,-2.0045,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;-7.1584,1.6095,0;-6.7276,2.3607,0;-5.8572,.8633,0;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;-5.9289,2.4791,0;-5.0643,2.9816,0;-5.7478,3.1626,0;-4.0593,1.2524,0;-4.9239,.7499,0;-4.2403,.5689,0;-2.9598,-1.0096,0;-3.9598,-1.0154,0;-3.4569,-1.5125,0;-.6234,3.0645,0;-1.1233,3.9306,0;-.4403,3.7475,0;2.1648,1.7555,0;

Duplicates ChEBI185881

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185881.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185881.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185881.sdf

Formula	C₂₇H₂₈O₇
MW	464.51
InChIKey	KUMFNGIFCQBBKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	5.7104
PSA	87.36
MR	132.332
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.10521
PM7_Total_Energy_ev	-5759.45429
PM7_Electronic_Energy_ev	-51401.81008
PM7_Dipole_Debye	1.49763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	456.52
PM7_COSMO_Volue_cubic_ang	553.04
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.846760320678216
OPENEYE_Name	7-[4-(1,1-dimethylallyloxy)-3,5-dimethoxy-phenyl]-5-hydroxy-2,2-dimethyl-pyrano[3,2-g]chromen-6-one
SMILES	c1c(cc(c(c1OC)OC(C=C)(C)C)OC)c2coc3cc4c(c(c3c2=O)O)C=CC(O4)(C)C
Canonical_SMILES	C=CC(Oc1c(OC)cc(cc1OC)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)(C)C
InChI	1/C27H28O7/c1-8-26(2,3)34-25-20(30-6)11-15(12-21(25)31-7)17-14-32-19-13-18-16(9-10-27(4,5)33-18)23(28)22(19)24(17)29/h8-14,28H,1H2,2-7H3
InChI_3D	1S/C27H28O7/c1-8-26(2,3)34-25-20(30-6)11-15(12-21(25)31-7)17-14-32-19-13-18-16(9-10-27(4,5)33-18)23(28)22(19)24(17)29/h8-14,28H,1H2,2-7H3
AuxInfo	1/0/N:18,23,24,21,22,25,26,19,13,14,1,2,3,15,4,5,16,7,8,9,10,6,11,17,12,27,20,31,28,32,33,29,30,34/E:(2,3)(4,5)(6,7)(11,12)(20,21)(30,31)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;;d3s5;s3d6;s1;d2;d5s6;d9s10;s5;d13;;s4d15;s6s16;;d18;s14;s20;s20;;;;;s19s23s24;d17;s8s15;s7s20;s11;s9s25;s10s26;s12s27;s1;s2;s3;s13;s14;s15;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;/rC:-1.7306,-.0075,0;-.8675,1.4975,0;2.6038,-1.5045,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6026,.4925,0;-1.7394,1.9976,0;2.6012,.5067,0;-2.6114,1.4977,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;-6.7261,1.8607,0;-5.8586,1.3633,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;-5.4966,2.7303,0;-4.4916,1.0012,0;-3.4598,-1.0125,0;-.8733,3.4976,0;-4.9941,1.8658,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.5985,1.5067,0;-3.4657,-.0125,0;-1.7394,2.9976,0;-4.1295,2.3683,0;-1.7284,-.5075,0;-.4348,1.7481,0;2.6033,-2.0045,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;-7.1584,1.6095,0;-6.7276,2.3607,0;-5.8572,.8633,0;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;-5.9289,2.4791,0;-5.0643,2.9816,0;-5.7478,3.1626,0;-4.0593,1.2524,0;-4.9239,.7499,0;-4.2403,.5689,0;-2.9598,-1.0096,0;-3.9598,-1.0154,0;-3.4569,-1.5125,0;-.6234,3.0645,0;-1.1233,3.9306,0;-.4403,3.7475,0;2.1648,1.7555,0;
Duplicates	ChEBI185881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185881.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185881.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185881.sdf