CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10635_s0 (4775)

Formula C₂₄H₂₈O₇

MW 428.48

InChIKey VQBYYZVWUPSKDT-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 1

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 5.4828

PSA 128.2

MR 120.975

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.54924

PM7_Total_Energy_ev -5393.89739

PM7_Electronic_Energy_ev -48728.90284

PM7_Dipole_Debye 4.50721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 416.18

PM7_COSMO_Volue_cubic_ang 509.06

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 3.0556236235919503

OPENEYE_Name (2~{R})-2-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methylbutanoyl)dibenzofuran-4-yl]butan-1-one

SMILES c12c3c(c(c(c(c3O)C)O)C(=O)C(C)CC)oc1c(c(c(c2O)C)O)C(=O)CC(C)C

Canonical_SMILES CC[C@H](C(=O)c1c(O)c(C)c(c2c1oc1c2c(O)c(c(c1C(=O)CC(C)C)O)C)O)C

InChI 1/C24H28O7/c1-7-10(4)18(26)17-22(30)12(6)21(29)16-15-20(28)11(5)19(27)14(13(25)8-9(2)3)23(15)31-24(16)17/h9-10,27-30H,7-8H2,1-6H3

InChI_3D 1S/C24H28O7/c1-7-10(4)18(26)17-22(30)12(6)21(29)16-15-20(28)11(5)19(27)14(13(25)8-9(2)3)23(15)31-24(16)17/h9-10,27-30H,7-8H2,1-6H3/t10-/m1/s1

AuxInfo 1/0/N:17,19,20,18,15,16,22,21,24,23,5,6,13,3,1,2,4,14,11,9,10,12,7,8,25,26,30,28,29,31,27/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s3;s4;s5;s6;;;;;s13;s17;s14s18s22;s19s20s21;d13;d14;s7s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s28;s29;s30;s31;/rC:1.9631,-.4291,0;2.9631,-.4326,0;.6786,.7423,0;4.2719,.7349,0;.3065,-.9587,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;1.2916,-1.175,0;3.631,-1.1862,0;;4.9434,-.0258,0;.3754,1.6952,0;4.5871,1.6839,0;-.3669,-1.698,0;5.2851,-1.7356,0;2.5941,3.9263,0;4.6702,3.0957,0;-1.3644,3.0999,0;-2.5551,2.337,0;-.6014,1.9091,0;3.2584,3.1789,0;3.9227,2.4314,0;-1.5783,2.1231,0;1.0491,2.4343,0;5.5665,1.8855,0;2.4666,1.122,0;1.5975,-2.1271,0;3.3132,-2.1344,0;-.9769,.2139,0;5.9234,.1734,0;-.7365,-1.3613,0;.0028,-2.0347,0;-.7035,-2.0677,0;4.9105,-2.0667,0;5.6598,-1.4045,0;5.6163,-2.1102,0;2.2204,3.5942,0;2.9679,4.2585,0;2.262,4.3,0;4.3381,3.4694,0;5.0024,2.722,0;5.0439,3.4279,0;-.8759,2.993,0;-1.8528,3.2069,0;-1.2574,3.5883,0;-2.4482,2.8254,0;-2.6621,1.8485,0;-3.0436,2.4439,0;-.4945,2.3976,0;-.7084,1.4207,0;3.6322,3.511,0;2.8847,2.8467,0;3.549,2.0992,0;-1.6852,1.6346,0;2.0862,-2.2326,0;3.6444,-2.509,0;-1.3137,-.1556,0;6.0821,.6476,0;

Duplicates ChEBI10635_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10635_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10635_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10635_s0.sdf

Formula	C₂₄H₂₈O₇
MW	428.48
InChIKey	VQBYYZVWUPSKDT-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	1
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	5.4828
PSA	128.2
MR	120.975
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.54924
PM7_Total_Energy_ev	-5393.89739
PM7_Electronic_Energy_ev	-48728.90284
PM7_Dipole_Debye	4.50721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	416.18
PM7_COSMO_Volue_cubic_ang	509.06
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	3.0556236235919503
OPENEYE_Name	(2~{R})-2-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methylbutanoyl)dibenzofuran-4-yl]butan-1-one
SMILES	c12c3c(c(c(c(c3O)C)O)C(=O)C(C)CC)oc1c(c(c(c2O)C)O)C(=O)CC(C)C
Canonical_SMILES	CC[C@H](C(=O)c1c(O)c(C)c(c2c1oc1c2c(O)c(c(c1C(=O)CC(C)C)O)C)O)C
InChI	1/C24H28O7/c1-7-10(4)18(26)17-22(30)12(6)21(29)16-15-20(28)11(5)19(27)14(13(25)8-9(2)3)23(15)31-24(16)17/h9-10,27-30H,7-8H2,1-6H3
InChI_3D	1S/C24H28O7/c1-7-10(4)18(26)17-22(30)12(6)21(29)16-15-20(28)11(5)19(27)14(13(25)8-9(2)3)23(15)31-24(16)17/h9-10,27-30H,7-8H2,1-6H3/t10-/m1/s1
AuxInfo	1/0/N:17,19,20,18,15,16,22,21,24,23,5,6,13,3,1,2,4,14,11,9,10,12,7,8,25,26,30,28,29,31,27/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s3;s4;s5;s6;;;;;s13;s17;s14s18s22;s19s20s21;d13;d14;s7s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s28;s29;s30;s31;/rC:1.9631,-.4291,0;2.9631,-.4326,0;.6786,.7423,0;4.2719,.7349,0;.3065,-.9587,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;1.2916,-1.175,0;3.631,-1.1862,0;;4.9434,-.0258,0;.3754,1.6952,0;4.5871,1.6839,0;-.3669,-1.698,0;5.2851,-1.7356,0;2.5941,3.9263,0;4.6702,3.0957,0;-1.3644,3.0999,0;-2.5551,2.337,0;-.6014,1.9091,0;3.2584,3.1789,0;3.9227,2.4314,0;-1.5783,2.1231,0;1.0491,2.4343,0;5.5665,1.8855,0;2.4666,1.122,0;1.5975,-2.1271,0;3.3132,-2.1344,0;-.9769,.2139,0;5.9234,.1734,0;-.7365,-1.3613,0;.0028,-2.0347,0;-.7035,-2.0677,0;4.9105,-2.0667,0;5.6598,-1.4045,0;5.6163,-2.1102,0;2.2204,3.5942,0;2.9679,4.2585,0;2.262,4.3,0;4.3381,3.4694,0;5.0024,2.722,0;5.0439,3.4279,0;-.8759,2.993,0;-1.8528,3.2069,0;-1.2574,3.5883,0;-2.4482,2.8254,0;-2.6621,1.8485,0;-3.0436,2.4439,0;-.4945,2.3976,0;-.7084,1.4207,0;3.6322,3.511,0;2.8847,2.8467,0;3.549,2.0992,0;-1.6852,1.6346,0;2.0862,-2.2326,0;3.6444,-2.509,0;-1.3137,-.1556,0;6.0821,.6476,0;
Duplicates	ChEBI10635_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10635_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10635_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10635_s0.sdf