CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185712 (100307)

Formula C₂₈H₃₂O₆

MW 464.56

InChIKey WVJYEKGQSBGNRP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 6.2947

PSA 111.13

MR 139.242

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.0625

PM7_Total_Energy_ev -5643.10893

PM7_Electronic_Energy_ev -52716.10661

PM7_Dipole_Debye 6.42376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 480.57

PM7_COSMO_Volue_cubic_ang 568.47

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.9617545506257112

OPENEYE_Name 2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one

SMILES c1c2c(c(c(c1O)CC=C(C)C)O)c(=O)c3c(c(c(c(c3o2)CC=C(C)C)O)O)CC=C(C)C

Canonical_SMILES CC(=CCc1c(O)c(O)c(c2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)CC=C(C)C)C

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

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

AuxInfo 1/0/N:24,25,20,21,22,23,16,14,15,28,26,27,1,19,17,18,6,4,5,9,7,2,3,10,11,12,13,8,31,32,33,34,29,30/E:(1,2)(3,4)(5,6)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;;d1s3;s2d5;s1d6;d3s6;s4;s5d11;s2s3;;;;d14;d15;d16;s17;s17;s18;s18;s19;s19;s4s14;s5s15;s6s16;d13;s7s8;s9;s10;s11;s12;s1;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;s33;s34;/rC:.8679,-1.5033,0;3.4735,.0022,0;1.7358,0,0;4.3415,.5094,0;4.3422,-1.5068,0;;1.7371,-1.0057,0;3.4738,-1.0059,0;0,-1.0057,0;.8679,.5079,0;5.2154,.0028,0;5.2158,-1.0053,0;2.6012,.5067,0;4.3367,3.2594,0;4.3401,-3.5068,0;-1.735,.9949,0;3.4699,3.7579,0;3.4736,-4.0059,0;-2.5995,.4924,0;3.4681,4.7579,0;2.6047,3.2564,0;3.4726,-5.0059,0;2.6081,-3.505,0;-3.467,.9898,0;-2.5966,-.5076,0;4.3385,2.2594,0;4.3412,-2.5068,0;-.8675,.4975,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;.8679,1.5079,0;6.0818,.5022,0;6.0813,-1.5062,0;.8677,-2.0033,0;4.7693,3.5101,0;4.7729,-3.7572,0;-1.7364,1.4949,0;3.9681,4.7588,0;2.9681,4.757,0;3.4673,5.2579,0;2.3539,3.689,0;2.8554,2.8238,0;2.1721,3.0057,0;3.9726,-5.0064,0;2.9726,-5.0054,0;3.4721,-5.5059,0;2.3576,-3.9378,0;2.8585,-3.0723,0;2.1753,-3.2546,0;-3.7157,.5561,0;-3.9008,1.2386,0;-3.2183,1.4236,0;-3.0966,-.5091,0;-2.0966,-.5062,0;-2.5951,-1.0076,0;4.8385,2.2603,0;3.8385,2.2585,0;4.8412,-2.5073,0;3.8412,-2.5063,0;-.6188,.9312,0;-1.1162,.0637,0;-.8645,-2.007,0;.4349,1.7579,0;6.0821,1.0022,0;6.5146,-1.2566,0;

Duplicates ChEBI185712

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185712.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185712.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185712.sdf

Formula	C₂₈H₃₂O₆
MW	464.56
InChIKey	WVJYEKGQSBGNRP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	6.2947
PSA	111.13
MR	139.242
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.0625
PM7_Total_Energy_ev	-5643.10893
PM7_Electronic_Energy_ev	-52716.10661
PM7_Dipole_Debye	6.42376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	480.57
PM7_COSMO_Volue_cubic_ang	568.47
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.9617545506257112
OPENEYE_Name	2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
SMILES	c1c2c(c(c(c1O)CC=C(C)C)O)c(=O)c3c(c(c(c(c3o2)CC=C(C)C)O)O)CC=C(C)C
Canonical_SMILES	CC(=CCc1c(O)c(O)c(c2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)CC=C(C)C)C
InChI	1/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3
InChI_3D	1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3
AuxInfo	1/0/N:24,25,20,21,22,23,16,14,15,28,26,27,1,19,17,18,6,4,5,9,7,2,3,10,11,12,13,8,31,32,33,34,29,30/E:(1,2)(3,4)(5,6)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;;d1s3;s2d5;s1d6;d3s6;s4;s5d11;s2s3;;;;d14;d15;d16;s17;s17;s18;s18;s19;s19;s4s14;s5s15;s6s16;d13;s7s8;s9;s10;s11;s12;s1;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;s33;s34;/rC:.8679,-1.5033,0;3.4735,.0022,0;1.7358,0,0;4.3415,.5094,0;4.3422,-1.5068,0;;1.7371,-1.0057,0;3.4738,-1.0059,0;0,-1.0057,0;.8679,.5079,0;5.2154,.0028,0;5.2158,-1.0053,0;2.6012,.5067,0;4.3367,3.2594,0;4.3401,-3.5068,0;-1.735,.9949,0;3.4699,3.7579,0;3.4736,-4.0059,0;-2.5995,.4924,0;3.4681,4.7579,0;2.6047,3.2564,0;3.4726,-5.0059,0;2.6081,-3.505,0;-3.467,.9898,0;-2.5966,-.5076,0;4.3385,2.2594,0;4.3412,-2.5068,0;-.8675,.4975,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;.8679,1.5079,0;6.0818,.5022,0;6.0813,-1.5062,0;.8677,-2.0033,0;4.7693,3.5101,0;4.7729,-3.7572,0;-1.7364,1.4949,0;3.9681,4.7588,0;2.9681,4.757,0;3.4673,5.2579,0;2.3539,3.689,0;2.8554,2.8238,0;2.1721,3.0057,0;3.9726,-5.0064,0;2.9726,-5.0054,0;3.4721,-5.5059,0;2.3576,-3.9378,0;2.8585,-3.0723,0;2.1753,-3.2546,0;-3.7157,.5561,0;-3.9008,1.2386,0;-3.2183,1.4236,0;-3.0966,-.5091,0;-2.0966,-.5062,0;-2.5951,-1.0076,0;4.8385,2.2603,0;3.8385,2.2585,0;4.8412,-2.5073,0;3.8412,-2.5063,0;-.6188,.9312,0;-1.1162,.0637,0;-.8645,-2.007,0;.4349,1.7579,0;6.0821,1.0022,0;6.5146,-1.2566,0;
Duplicates	ChEBI185712
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185712.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185712.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185712.sdf