CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178573_s0 (94694)

Formula C₂₅H₂₄O₆

MW 420.46

InChIKey KWRHIVVLDZCPHZ-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 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.5349

PSA 100.13

MR 120.969

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.57613

PM7_Total_Energy_ev -5165.70857

PM7_Electronic_Energy_ev -44385.58931

PM7_Dipole_Debye 3.76933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 416.22

PM7_COSMO_Volue_cubic_ang 496.07

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 2.830224210787969

OPENEYE_Name 5-hydroxy-10-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]-7-(4-hydroxyphenyl)-2,2-dimethyl-pyrano[3,2-g]chromen-6-one

SMILES c1cc(ccc1c2coc3c(c2=O)c(c4c(c3CC(C(=C)C)O)OC(C=C4)(C)C)O)O

Canonical_SMILES CC(=C)[C@@H](Cc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1)O)O)O

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

InChI_3D 1S/C25H24O6/c1-13(2)19(27)11-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)14-5-7-15(26)8-6-14/h5-10,12,19,26-28H,1,11H2,2-4H3/t19-/m1/s1

AuxInfo 1/0/N:18,21,22,23,1,2,3,4,13,14,24,15,19,5,11,6,8,16,25,7,12,17,9,10,20,29,31,30,26,27,28/E:(3,4)(5,6)(7,8)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s8;s7d8;s3d4;s6d7;s6;d13;;s5d15;s7s16;;d18;s14;s19;s20;s20;s8;s19s24;d17;s10s15;s9s20;s11;s12;s25;s1;s2;s3;s4;s13;s14;s15;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;s30;s31;/rC:-1.7306,-.0075,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7394,1.9976,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;2.6038,-1.5045,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6114,1.4977,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;1.7344,-5.0037,0;2.6009,-4.5045,0;5.2158,-1.0053,0;3.4665,-5.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.6028,-2.5045,0;2.6019,-3.5045,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4789,1.9951,0;2.5985,1.5067,0;1.6019,-3.5035,0;-1.7284,-.5075,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7394,2.4976,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;1.3017,-4.7533,0;1.734,-5.5037,0;3.2161,-5.4381,0;3.7169,-4.5725,0;3.8993,-5.2557,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;2.1028,-2.504,0;3.1028,-2.505,0;3.1019,-3.505,0;-3.9112,1.7439,0;2.1648,1.7555,0;1.3523,-3.0703,0;

Duplicates ChEBI178573_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178573_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178573_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178573_s0.sdf

Formula	C₂₅H₂₄O₆
MW	420.46
InChIKey	KWRHIVVLDZCPHZ-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	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.5349
PSA	100.13
MR	120.969
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.57613
PM7_Total_Energy_ev	-5165.70857
PM7_Electronic_Energy_ev	-44385.58931
PM7_Dipole_Debye	3.76933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	416.22
PM7_COSMO_Volue_cubic_ang	496.07
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	2.830224210787969
OPENEYE_Name	5-hydroxy-10-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]-7-(4-hydroxyphenyl)-2,2-dimethyl-pyrano[3,2-g]chromen-6-one
SMILES	c1cc(ccc1c2coc3c(c2=O)c(c4c(c3CC(C(=C)C)O)OC(C=C4)(C)C)O)O
Canonical_SMILES	CC(=C)[C@@H](Cc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1)O)O)O
InChI	1/C25H24O6/c1-13(2)19(27)11-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)14-5-7-15(26)8-6-14/h5-10,12,19,26-28H,1,11H2,2-4H3
InChI_3D	1S/C25H24O6/c1-13(2)19(27)11-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)14-5-7-15(26)8-6-14/h5-10,12,19,26-28H,1,11H2,2-4H3/t19-/m1/s1
AuxInfo	1/0/N:18,21,22,23,1,2,3,4,13,14,24,15,19,5,11,6,8,16,25,7,12,17,9,10,20,29,31,30,26,27,28/E:(3,4)(5,6)(7,8)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s8;s7d8;s3d4;s6d7;s6;d13;;s5d15;s7s16;;d18;s14;s19;s20;s20;s8;s19s24;d17;s10s15;s9s20;s11;s12;s25;s1;s2;s3;s4;s13;s14;s15;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s29;s30;s31;/rC:-1.7306,-.0075,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7394,1.9976,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;2.6038,-1.5045,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6114,1.4977,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;1.7344,-5.0037,0;2.6009,-4.5045,0;5.2158,-1.0053,0;3.4665,-5.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.6028,-2.5045,0;2.6019,-3.5045,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4789,1.9951,0;2.5985,1.5067,0;1.6019,-3.5035,0;-1.7284,-.5075,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7394,2.4976,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;1.3017,-4.7533,0;1.734,-5.5037,0;3.2161,-5.4381,0;3.7169,-4.5725,0;3.8993,-5.2557,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;2.1028,-2.504,0;3.1028,-2.505,0;3.1019,-3.505,0;-3.9112,1.7439,0;2.1648,1.7555,0;1.3523,-3.0703,0;
Duplicates	ChEBI178573_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178573_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178573_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178573_s0.sdf