CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182718_s0 (97713)

Formula C₂₃H₃₂O₇

MW 420.5

InChIKey HYVHGKDHDRBYPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.7532

PSA 101.66

MR 113.731

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.15271

PM7_Total_Energy_ev -5322.05878

PM7_Electronic_Energy_ev -45938.3752

PM7_Dipole_Debye 6.08126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 437.34

PM7_COSMO_Volue_cubic_ang 532.06

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 8.927

PM7_Global_Hardness_ev 4.4635

PM7_Global_Softness_ev 0.2240394309398454

PM7_Chemical_Potential_ev -5.0025

PM7_Electronigativity_ev 5.0025

PM7_Back_Donation_Energy_ev -1.115875

PM7_Electrophilicity_ev 2.8032940797580372

OPENEYE_Name 6-[(1~{E},3~{R},4~{R},5~{E})-3,4-dihydroxy-1,3,5-trimethyl-6-[(1~{R},2~{R},4~{R},5~{S})-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hexa-1,5-dienyl]-4-methoxy-5-methyl-pyran-2-one

SMILES c1c(c(c(oc1=O)C(=CC(C)(C(C(=CC2(C3C(O3)(C(O2)C)C)C)C)O)O)C)C)OC

Canonical_SMILES COc1cc(=O)oc(c1C)/C(=C[C@]([C@@H](/C(=C/[C@@]1(C)O[C@@H]([C@]2([C@@H]1O2)C)C)/C)O)(O)C)/C

InChI 1/C23H32O7/c1-12(18-14(3)16(27-8)9-17(24)28-18)10-21(5,26)19(25)13(2)11-22(6)20-23(7,30-20)15(4)29-22/h9-11,15,19-20,25-26H,1-8H3

InChI_3D 1S/C23H32O7/c1-12(18-14(3)16(27-8)9-17(24)28-18)10-21(5,26)19(25)13(2)11-22(6)20-23(7,30-20)15(4)29-22/h9-11,15,19-20,25-26H,1-8H3/b12-10+,13-11+/t15-,19-,20-,21-,22-,23+/m1/s1

AuxInfo 1/0/N:15,16,14,17,20,18,19,21,1,7,6,8,9,2,11,3,5,4,22,10,23,12,13,24,28,29,30,25,27,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;;s4w7;w6;;;s6s10;s10s11;s2;s8;s9;s11;s12;s13;;;s9;s7s20s22;d5;s4s5;s10s13;s11s12;s22;s23;s3s21;s1;s6;s7;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s28;s29;/rC:-5.668,-1.6846,0;-4.2613,-2.7002,0;-5.2559,-2.5957,0;-3.6729,-1.8852,0;-5.0796,-.8696,0;1.2997,-2.4077,0;-2.2716,-2.9032,0;-2.6784,-1.9897,0;.712,-3.2167,0;1.5389,-.5,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;-3.8532,-3.6131,0;-2.0906,-1.1807,0;1.1188,-4.1302,0;-.2781,1.3091,0;-.2781,-1.3091,0;2.2507,2.0987,0;-1.3816,-4.0023,0;-6.8361,-3.305,0;-.2825,-3.1122,0;-1.2771,-3.0077,0;-5.4917,.0415,0;-4.079,-.9658,0;2.405,-.0001,0;;-.387,-4.1068,0;-1.1726,-2.0132,0;-5.8412,-3.4065,0;-6.1655,-1.6345,0;1.797,-2.4599,0;-2.5655,-3.3078,0;1.7422,-.9568,0;.7913,1.2658,0;-4.3096,-3.8172,0;-3.3967,-3.409,0;-3.6491,-4.0696,0;-2.4951,-.8868,0;-1.7967,-.7761,0;-1.6861,-1.4745,0;1.5755,-3.9269,0;.662,-4.3336,0;1.3221,-4.587,0;-.5281,.8761,0;-.0281,1.7421,0;-.7111,1.5591,0;-.0281,-1.7421,0;-.5281,-.8761,0;-.7111,-1.5591,0;1.794,2.3021,0;2.4541,2.5555,0;2.7075,1.8953,0;-.8843,-4.0545,0;-1.8788,-3.95,0;-1.4338,-4.4995,0;-6.7853,-2.8075,0;-6.8868,-3.8024,0;-7.3335,-3.2542,0;-.2303,-2.615,0;.0175,-4.4006,0;-1.5771,-1.7193,0;

Duplicates ChEBI182718_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182718_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182718_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182718_s0.sdf

Formula	C₂₃H₃₂O₇
MW	420.5
InChIKey	HYVHGKDHDRBYPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.7532
PSA	101.66
MR	113.731
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.15271
PM7_Total_Energy_ev	-5322.05878
PM7_Electronic_Energy_ev	-45938.3752
PM7_Dipole_Debye	6.08126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	437.34
PM7_COSMO_Volue_cubic_ang	532.06
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	8.927
PM7_Global_Hardness_ev	4.4635
PM7_Global_Softness_ev	0.2240394309398454
PM7_Chemical_Potential_ev	-5.0025
PM7_Electronigativity_ev	5.0025
PM7_Back_Donation_Energy_ev	-1.115875
PM7_Electrophilicity_ev	2.8032940797580372
OPENEYE_Name	6-[(1~{E},3~{R},4~{R},5~{E})-3,4-dihydroxy-1,3,5-trimethyl-6-[(1~{R},2~{R},4~{R},5~{S})-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hexa-1,5-dienyl]-4-methoxy-5-methyl-pyran-2-one
SMILES	c1c(c(c(oc1=O)C(=CC(C)(C(C(=CC2(C3C(O3)(C(O2)C)C)C)C)O)O)C)C)OC
Canonical_SMILES	COc1cc(=O)oc(c1C)/C(=C[C@]([C@@H](/C(=C/[C@@]1(C)O[C@@H]([C@]2([C@@H]1O2)C)C)/C)O)(O)C)/C
InChI	1/C23H32O7/c1-12(18-14(3)16(27-8)9-17(24)28-18)10-21(5,26)19(25)13(2)11-22(6)20-23(7,30-20)15(4)29-22/h9-11,15,19-20,25-26H,1-8H3
InChI_3D	1S/C23H32O7/c1-12(18-14(3)16(27-8)9-17(24)28-18)10-21(5,26)19(25)13(2)11-22(6)20-23(7,30-20)15(4)29-22/h9-11,15,19-20,25-26H,1-8H3/b12-10+,13-11+/t15-,19-,20-,21-,22-,23+/m1/s1
AuxInfo	1/0/N:15,16,14,17,20,18,19,21,1,7,6,8,9,2,11,3,5,4,22,10,23,12,13,24,28,29,30,25,27,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;;s4w7;w6;;;s6s10;s10s11;s2;s8;s9;s11;s12;s13;;;s9;s7s20s22;d5;s4s5;s10s13;s11s12;s22;s23;s3s21;s1;s6;s7;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s28;s29;/rC:-5.668,-1.6846,0;-4.2613,-2.7002,0;-5.2559,-2.5957,0;-3.6729,-1.8852,0;-5.0796,-.8696,0;1.2997,-2.4077,0;-2.2716,-2.9032,0;-2.6784,-1.9897,0;.712,-3.2167,0;1.5389,-.5,0;.5879,.809,0;.5879,-.809,0;1.5389,.5,0;-3.8532,-3.6131,0;-2.0906,-1.1807,0;1.1188,-4.1302,0;-.2781,1.3091,0;-.2781,-1.3091,0;2.2507,2.0987,0;-1.3816,-4.0023,0;-6.8361,-3.305,0;-.2825,-3.1122,0;-1.2771,-3.0077,0;-5.4917,.0415,0;-4.079,-.9658,0;2.405,-.0001,0;;-.387,-4.1068,0;-1.1726,-2.0132,0;-5.8412,-3.4065,0;-6.1655,-1.6345,0;1.797,-2.4599,0;-2.5655,-3.3078,0;1.7422,-.9568,0;.7913,1.2658,0;-4.3096,-3.8172,0;-3.3967,-3.409,0;-3.6491,-4.0696,0;-2.4951,-.8868,0;-1.7967,-.7761,0;-1.6861,-1.4745,0;1.5755,-3.9269,0;.662,-4.3336,0;1.3221,-4.587,0;-.5281,.8761,0;-.0281,1.7421,0;-.7111,1.5591,0;-.0281,-1.7421,0;-.5281,-.8761,0;-.7111,-1.5591,0;1.794,2.3021,0;2.4541,2.5555,0;2.7075,1.8953,0;-.8843,-4.0545,0;-1.8788,-3.95,0;-1.4338,-4.4995,0;-6.7853,-2.8075,0;-6.8868,-3.8024,0;-7.3335,-3.2542,0;-.2303,-2.615,0;.0175,-4.4006,0;-1.5771,-1.7193,0;
Duplicates	ChEBI182718_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182718_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182718_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182718_s0.sdf