CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195283 (108426)

Formula C₂₄H₂₈O₇

MW 428.48

InChIKey HPBDPXPBIKIIJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

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 2.24

logP 4.2838

PSA 120.36

MR 121.665

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.94988

PM7_Total_Energy_ev -5393.29549

PM7_Electronic_Energy_ev -46732.72366

PM7_Dipole_Debye 5.22482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 433.11

PM7_COSMO_Volue_cubic_ang 510.02

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.912

PM7_Global_Hardness_ev 3.956

PM7_Global_Softness_ev 0.2527805864509606

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -0.989

PM7_Electrophilicity_ev 3.0470298281092014

OPENEYE_Name 1,6,7-trihydroxy-8-(3-hydroxy-3-methyl-butyl)-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one

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

Canonical_SMILES COc1cc2oc3cc(O)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CCC(O)(C)C)O

InChI 1/C24H28O7/c1-12(2)6-7-13-16(30-5)11-18-20(22(13)27)23(28)19-14(8-9-24(3,4)29)21(26)15(25)10-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3

InChI_3D 1S/C24H28O7/c1-12(2)6-7-13-16(30-5)11-18-20(22(13)27)23(28)19-14(8-9-24(3,4)29)21(26)15(25)10-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3

AuxInfo 1/0/N:16,17,18,19,20,14,21,22,23,1,2,15,6,5,10,9,7,8,3,4,12,11,13,24,27,29,28,25,30,31,26/E:(1,2)(3,4)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;;d1s3;d2s4;s2d6;s1;d4s6;s5d10;s3s4;;d14;s15;s15;;;;s6s14;s5;s22;s18s19s23;d13;s7s8;s10;s11;s12;s24;s9s20;s1;s2;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;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;-1.735,.9949,0;-2.5995,.4924,0;-3.467,.9898,0;-2.5966,-.5076,0;5.3363,3.5111,0;4.3346,4.5094,0;-.8638,-2.507,0;-.8675,.4975,0;4.3398,1.5094,0;4.338,2.5094,0;4.3363,3.5094,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0813,-1.5062,0;.8679,1.5079,0;6.0818,.5022,0;3.3363,3.5077,0;-.8653,-1.507,0;4.3417,-2.0068,0;.8677,-2.0033,0;-1.7364,1.4949,0;-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;5.3372,3.0111,0;5.3354,4.0111,0;5.8363,3.512,0;4.8346,4.5103,0;3.8346,4.5085,0;4.3337,5.0094,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;-.6188,.9312,0;-1.1162,.0637,0;4.8398,1.5103,0;3.8398,1.5085,0;4.838,2.5103,0;3.838,2.5085,0;6.5146,-1.2566,0;.4349,1.7579,0;6.0821,1.0022,0;3.0856,3.9402,0;

Duplicates ChEBI195283

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195283.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195283.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195283.sdf

Formula	C₂₄H₂₈O₇
MW	428.48
InChIKey	HPBDPXPBIKIIJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
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	2.24
logP	4.2838
PSA	120.36
MR	121.665
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.94988
PM7_Total_Energy_ev	-5393.29549
PM7_Electronic_Energy_ev	-46732.72366
PM7_Dipole_Debye	5.22482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	433.11
PM7_COSMO_Volue_cubic_ang	510.02
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.912
PM7_Global_Hardness_ev	3.956
PM7_Global_Softness_ev	0.2527805864509606
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-0.989
PM7_Electrophilicity_ev	3.0470298281092014
OPENEYE_Name	1,6,7-trihydroxy-8-(3-hydroxy-3-methyl-butyl)-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
SMILES	c1c2c(c(c(c1O)O)CCC(C)(C)O)c(=O)c3c(o2)cc(c(c3O)CC=C(C)C)OC
Canonical_SMILES	COc1cc2oc3cc(O)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CCC(O)(C)C)O
InChI	1/C24H28O7/c1-12(2)6-7-13-16(30-5)11-18-20(22(13)27)23(28)19-14(8-9-24(3,4)29)21(26)15(25)10-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3
InChI_3D	1S/C24H28O7/c1-12(2)6-7-13-16(30-5)11-18-20(22(13)27)23(28)19-14(8-9-24(3,4)29)21(26)15(25)10-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3
AuxInfo	1/0/N:16,17,18,19,20,14,21,22,23,1,2,15,6,5,10,9,7,8,3,4,12,11,13,24,27,29,28,25,30,31,26/E:(1,2)(3,4)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;;d1s3;d2s4;s2d6;s1;d4s6;s5d10;s3s4;;d14;s15;s15;;;;s6s14;s5;s22;s18s19s23;d13;s7s8;s10;s11;s12;s24;s9s20;s1;s2;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;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;-1.735,.9949,0;-2.5995,.4924,0;-3.467,.9898,0;-2.5966,-.5076,0;5.3363,3.5111,0;4.3346,4.5094,0;-.8638,-2.507,0;-.8675,.4975,0;4.3398,1.5094,0;4.338,2.5094,0;4.3363,3.5094,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0813,-1.5062,0;.8679,1.5079,0;6.0818,.5022,0;3.3363,3.5077,0;-.8653,-1.507,0;4.3417,-2.0068,0;.8677,-2.0033,0;-1.7364,1.4949,0;-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;5.3372,3.0111,0;5.3354,4.0111,0;5.8363,3.512,0;4.8346,4.5103,0;3.8346,4.5085,0;4.3337,5.0094,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;-.6188,.9312,0;-1.1162,.0637,0;4.8398,1.5103,0;3.8398,1.5085,0;4.838,2.5103,0;3.838,2.5085,0;6.5146,-1.2566,0;.4349,1.7579,0;6.0821,1.0022,0;3.0856,3.9402,0;
Duplicates	ChEBI195283
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195283.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195283.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195283.sdf