CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178161_s0 (94308)

Formula C₂₄H₂₆O₇

MW 426.47

InChIKey ATOPEAUOJODWMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

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 1.73

logP 4.0598

PSA 120.36

MR 121.153

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.21201

PM7_Total_Energy_ev -5365.31707

PM7_Electronic_Energy_ev -45853.90819

PM7_Dipole_Debye 3.84522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 425.7

PM7_COSMO_Volue_cubic_ang 502.9

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 3.016749754058042

OPENEYE_Name 1,3,6-trihydroxy-2-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one

SMILES c1c2c(c(c(c1O)OC)CC=C(C)C)c(=O)c3c(o2)cc(c(c3O)CC(C(=C)C)O)O

Canonical_SMILES COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)C[C@H](C(=C)C)O)O

InChI 1/C24H26O7/c1-11(2)6-7-13-20-18(10-17(27)24(13)30-5)31-19-9-16(26)14(8-15(25)12(3)4)22(28)21(19)23(20)29/h6,9-10,15,25-28H,3,7-8H2,1-2,4-5H3

InChI_3D 1S/C24H26O7/c1-11(2)6-7-13-20-18(10-17(27)24(13)30-5)31-19-9-16(26)14(8-15(25)12(3)4)22(28)21(19)23(20)29/h6,9-10,15,25-28H,3,7-8H2,1-2,4-5H3/t15-/m1/s1

AuxInfo 1/0/N:19,20,14,18,21,15,22,23,2,1,17,16,5,6,24,9,10,7,8,3,4,11,13,12,30,27,28,29,25,31,26/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;;d1s3;d2s4;s2d6;s1;d4s6;s5d10;s3s4;;;d14;d15;s16;s17;s17;;s5s15;s6;s16s23;d13;s7s8;s9;s10;s11;s24;s12s21;s1;s2;s14;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;s30;/rC:4.3422,-1.5068,0;.8679,-1.5033,0;3.4735,.0022,0;1.7358,0,0;4.3415,.5094,0;;3.4738,-1.0059,0;1.7371,-1.0057,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;5.2154,.0028,0;2.6012,.5067,0;-3.467,.9898,0;5.3385,2.2611,0;-2.6025,1.4924,0;5.837,3.128,0;-2.6054,2.4924,0;6.837,3.1297,0;5.3355,3.9932,0;6.9475,.0016,0;4.3385,2.2594,0;-.8675,.4975,0;-1.735,.9949,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.5079,0;-1.2375,1.8624,0;6.0818,.5022,0;4.3417,-2.0068,0;.8677,-2.0033,0;-3.4656,.4898,0;-3.9008,1.2386,0;5.5892,1.8285,0;-3.1054,2.4909,0;-2.1054,2.4938,0;-2.6069,2.9924,0;6.8378,2.6297,0;6.8361,3.6297,0;7.337,3.1306,0;5.7681,4.2439,0;4.9029,3.7424,0;5.0847,4.4258,0;7.1977,.4345,0;6.6972,-.4312,0;7.3803,-.2487,0;4.3376,2.7594,0;3.8385,2.2585,0;-1.1162,.0637,0;-.6188,.9312,0;-1.9837,.5612,0;-.8645,-2.007,0;6.0808,-2.0062,0;.4349,1.7579,0;-.7375,1.8639,0;

Duplicates ChEBI178161_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178161_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178161_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178161_s0.sdf

Formula	C₂₄H₂₆O₇
MW	426.47
InChIKey	ATOPEAUOJODWMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
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	1.73
logP	4.0598
PSA	120.36
MR	121.153
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.21201
PM7_Total_Energy_ev	-5365.31707
PM7_Electronic_Energy_ev	-45853.90819
PM7_Dipole_Debye	3.84522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	425.7
PM7_COSMO_Volue_cubic_ang	502.9
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	3.016749754058042
OPENEYE_Name	1,3,6-trihydroxy-2-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
SMILES	c1c2c(c(c(c1O)OC)CC=C(C)C)c(=O)c3c(o2)cc(c(c3O)CC(C(=C)C)O)O
Canonical_SMILES	COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)C[C@H](C(=C)C)O)O
InChI	1/C24H26O7/c1-11(2)6-7-13-20-18(10-17(27)24(13)30-5)31-19-9-16(26)14(8-15(25)12(3)4)22(28)21(19)23(20)29/h6,9-10,15,25-28H,3,7-8H2,1-2,4-5H3
InChI_3D	1S/C24H26O7/c1-11(2)6-7-13-20-18(10-17(27)24(13)30-5)31-19-9-16(26)14(8-15(25)12(3)4)22(28)21(19)23(20)29/h6,9-10,15,25-28H,3,7-8H2,1-2,4-5H3/t15-/m1/s1
AuxInfo	1/0/N:19,20,14,18,21,15,22,23,2,1,17,16,5,6,24,9,10,7,8,3,4,11,13,12,30,27,28,29,25,31,26/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;;d1s3;d2s4;s2d6;s1;d4s6;s5d10;s3s4;;;d14;d15;s16;s17;s17;;s5s15;s6;s16s23;d13;s7s8;s9;s10;s11;s24;s12s21;s1;s2;s14;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;s30;/rC:4.3422,-1.5068,0;.8679,-1.5033,0;3.4735,.0022,0;1.7358,0,0;4.3415,.5094,0;;3.4738,-1.0059,0;1.7371,-1.0057,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;5.2154,.0028,0;2.6012,.5067,0;-3.467,.9898,0;5.3385,2.2611,0;-2.6025,1.4924,0;5.837,3.128,0;-2.6054,2.4924,0;6.837,3.1297,0;5.3355,3.9932,0;6.9475,.0016,0;4.3385,2.2594,0;-.8675,.4975,0;-1.735,.9949,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.5079,0;-1.2375,1.8624,0;6.0818,.5022,0;4.3417,-2.0068,0;.8677,-2.0033,0;-3.4656,.4898,0;-3.9008,1.2386,0;5.5892,1.8285,0;-3.1054,2.4909,0;-2.1054,2.4938,0;-2.6069,2.9924,0;6.8378,2.6297,0;6.8361,3.6297,0;7.337,3.1306,0;5.7681,4.2439,0;4.9029,3.7424,0;5.0847,4.4258,0;7.1977,.4345,0;6.6972,-.4312,0;7.3803,-.2487,0;4.3376,2.7594,0;3.8385,2.2585,0;-1.1162,.0637,0;-.6188,.9312,0;-1.9837,.5612,0;-.8645,-2.007,0;6.0808,-2.0062,0;.4349,1.7579,0;-.7375,1.8639,0;
Duplicates	ChEBI178161_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178161_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178161_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178161_s0.sdf