CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195292_s0 (108431)

Formula C₂₈H₃₂O₆

MW 464.56

InChIKey NMRLLECQUNBZIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 3

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 3.17

logP 5.667

PSA 100.13

MR 136.282

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.78234

PM7_Total_Energy_ev -5643.08338

PM7_Electronic_Energy_ev -55244.9895

PM7_Dipole_Debye 3.592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 431.06

PM7_COSMO_Volue_cubic_ang 582.54

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 3.132110900808418

OPENEYE_Name (2~{S})-11-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-4,7-dihydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one

SMILES c1cc(cc2c1oc3c(c2=O)c(c4c(c3CC=C(C)CCC=C(C)C)OC(C4)C(C)(C)O)O)O

Canonical_SMILES C/C(=CCc1c2O[C@@H](Cc2c(c2c1oc1ccc(cc1c2=O)O)O)C(O)(C)C)/CCC=C(C)C

InChI 1/C28H32O6/c1-15(2)7-6-8-16(3)9-11-18-26-20(14-22(34-26)28(4,5)32)25(31)23-24(30)19-13-17(29)10-12-21(19)33-27(18)23/h7,9-10,12-13,22,29,31-32H,6,8,11,14H2,1-5H3

InChI_3D 1S/C28H32O6/c1-15(2)7-6-8-16(3)9-11-18-26-20(14-22(34-26)28(4,5)32)25(31)23-24(30)19-13-17(29)10-12-21(19)33-27(18)23/h7,9-10,12-13,22,29,31-32H,6,8,11,14H2,1-5H3/b16-9+/t22-/m0/s1

AuxInfo 1/0/N:21,22,20,23,24,26,15,27,14,2,25,1,3,18,17,16,11,7,4,6,8,19,5,13,12,10,9,28,32,29,33,34,30,31/E:(1,2)(4,5)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;s1d4;d5s7;s6d7;s2d3;s5d6;s4s5;;;w14;d15;s6;s18;s16;s17;s17;;;s7s14;s15;s16s26;s19s23s24;d13;s8s9;s10s19;s11;s12;s28;s1;s2;s3;s14;s15;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;s34;/rC:.8838,.5166,0;;.8977,-1.5292,0;1.7758,-1.0134,0;3.5326,-1.0102,0;5.2775,-1.0088,0;4.4076,.5089,0;1.7714,.0106,0;3.5348,.0082,0;5.2807,.0027,0;.0094,-1.028,0;4.4063,-1.5119,0;2.656,-1.5176,0;4.4122,2.5089,0;3.5542,6.0109,0;3.5473,3.0109,0;4.4213,6.5089,0;7.0184,-1.0088,0;7.0184,-.0001,0;2.6801,2.5129,0;4.4236,7.5089,0;5.2862,6.0069,0;6.6816,1.9871,0;8.5595,1.2989,0;4.4099,1.5089,0;3.5519,5.0109,0;3.5496,4.0109,0;7.6206,1.643,0;2.6583,-2.5176,0;2.6553,.517,0;6.1428,.5093,0;-.8518,-1.5362,0;4.4075,-2.5119,0;7.9647,2.582,0;.8811,1.0166,0;-.4348,.2469,0;.9021,-2.0292,0;4.8458,2.7579,0;3.1217,6.2619,0;7.5184,-1.0088,0;7.0184,-1.5088,0;7.5107,-.0875,0;2.9291,2.0793,0;2.4311,2.9464,0;2.2465,2.2639,0;3.9236,7.51,0;4.9236,7.5077,0;4.4248,8.0089,0;5.5372,6.4393,0;5.0352,5.5745,0;5.7187,5.7559,0;6.5096,1.5177,0;6.8537,2.4566,0;6.2122,2.1592,0;8.7315,1.7684,0;8.3875,.8295,0;9.029,1.1269,0;4.9099,1.5078,0;3.9099,1.51,0;4.0519,5.0097,0;3.0519,5.012,0;3.0496,4.012,0;4.0496,4.0097,0;-.8471,-2.0362,0;4.8408,-2.7614,0;7.6441,2.9657,0;

Duplicates ChEBI195292_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195292_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195292_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195292_s0.sdf

Formula	C₂₈H₃₂O₆
MW	464.56
InChIKey	NMRLLECQUNBZIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	3
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	3.17
logP	5.667
PSA	100.13
MR	136.282
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.78234
PM7_Total_Energy_ev	-5643.08338
PM7_Electronic_Energy_ev	-55244.9895
PM7_Dipole_Debye	3.592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	431.06
PM7_COSMO_Volue_cubic_ang	582.54
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	3.132110900808418
OPENEYE_Name	(2~{S})-11-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-4,7-dihydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
SMILES	c1cc(cc2c1oc3c(c2=O)c(c4c(c3CC=C(C)CCC=C(C)C)OC(C4)C(C)(C)O)O)O
Canonical_SMILES	C/C(=CCc1c2O[C@@H](Cc2c(c2c1oc1ccc(cc1c2=O)O)O)C(O)(C)C)/CCC=C(C)C
InChI	1/C28H32O6/c1-15(2)7-6-8-16(3)9-11-18-26-20(14-22(34-26)28(4,5)32)25(31)23-24(30)19-13-17(29)10-12-21(19)33-27(18)23/h7,9-10,12-13,22,29,31-32H,6,8,11,14H2,1-5H3
InChI_3D	1S/C28H32O6/c1-15(2)7-6-8-16(3)9-11-18-26-20(14-22(34-26)28(4,5)32)25(31)23-24(30)19-13-17(29)10-12-21(19)33-27(18)23/h7,9-10,12-13,22,29,31-32H,6,8,11,14H2,1-5H3/b16-9+/t22-/m0/s1
AuxInfo	1/0/N:21,22,20,23,24,26,15,27,14,2,25,1,3,18,17,16,11,7,4,6,8,19,5,13,12,10,9,28,32,29,33,34,30,31/E:(1,2)(4,5)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;s1d4;d5s7;s6d7;s2d3;s5d6;s4s5;;;w14;d15;s6;s18;s16;s17;s17;;;s7s14;s15;s16s26;s19s23s24;d13;s8s9;s10s19;s11;s12;s28;s1;s2;s3;s14;s15;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;s34;/rC:.8838,.5166,0;;.8977,-1.5292,0;1.7758,-1.0134,0;3.5326,-1.0102,0;5.2775,-1.0088,0;4.4076,.5089,0;1.7714,.0106,0;3.5348,.0082,0;5.2807,.0027,0;.0094,-1.028,0;4.4063,-1.5119,0;2.656,-1.5176,0;4.4122,2.5089,0;3.5542,6.0109,0;3.5473,3.0109,0;4.4213,6.5089,0;7.0184,-1.0088,0;7.0184,-.0001,0;2.6801,2.5129,0;4.4236,7.5089,0;5.2862,6.0069,0;6.6816,1.9871,0;8.5595,1.2989,0;4.4099,1.5089,0;3.5519,5.0109,0;3.5496,4.0109,0;7.6206,1.643,0;2.6583,-2.5176,0;2.6553,.517,0;6.1428,.5093,0;-.8518,-1.5362,0;4.4075,-2.5119,0;7.9647,2.582,0;.8811,1.0166,0;-.4348,.2469,0;.9021,-2.0292,0;4.8458,2.7579,0;3.1217,6.2619,0;7.5184,-1.0088,0;7.0184,-1.5088,0;7.5107,-.0875,0;2.9291,2.0793,0;2.4311,2.9464,0;2.2465,2.2639,0;3.9236,7.51,0;4.9236,7.5077,0;4.4248,8.0089,0;5.5372,6.4393,0;5.0352,5.5745,0;5.7187,5.7559,0;6.5096,1.5177,0;6.8537,2.4566,0;6.2122,2.1592,0;8.7315,1.7684,0;8.3875,.8295,0;9.029,1.1269,0;4.9099,1.5078,0;3.9099,1.51,0;4.0519,5.0097,0;3.0519,5.012,0;3.0496,4.012,0;4.0496,4.0097,0;-.8471,-2.0362,0;4.8408,-2.7614,0;7.6441,2.9657,0;
Duplicates	ChEBI195292_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195292_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195292_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195292_s0.sdf