CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI122 (27)

Formula C₁₈H₁₆O₇

MW 344.32

InChIKey WEYVVCKOOFYHRW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 2.1266

PSA 121.13

MR 87.4343

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.55459

PM7_Total_Energy_ev -4493.51033

PM7_Electronic_Energy_ev -33890.37743

PM7_Dipole_Debye 5.82035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev -1.645

PM7_COSMO_Area_square_ang 323.63

PM7_COSMO_Volue_cubic_ang 376.41

PM7_Electron_Affinity_ev 1.645

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -5.534

PM7_Electronigativity_ev 5.534

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 3.937407559784006

OPENEYE_Name (9~{b}~{S})-2,6-diacetyl-3,7,9-trihydroxy-8,9~{b}-dimethyl-dibenzofuran-1-one

SMILES c1(c2c(c(c(c1O)C)O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C

Canonical_SMILES CC(=O)C1=C(O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O

InChI 1/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3

InChI_3D 1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1

AuxInfo 1/0/N:15,17,16,18,7,3,13,12,9,10,8,1,2,5,6,4,11,14,21,20,25,23,24,19,22/rA:41cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7d8;d7;s8;s1;s8;s2s10s11;s3;s12;s13;s14;d11;d12;d13;s4s10;s5;s6;s9;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;s25;/rC:.6786,.7423,0;1.9631,-.4291,0;.3065,-.9587,0;1.6566,.5296,0;;1.2916,-1.175,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;3.2835,.528,0;3.631,-1.1862,0;.3754,1.6952,0;5.2851,-1.7356,0;2.9631,-.4326,0;-.3669,-1.698,0;1.0491,2.4343,0;6.2652,-1.5367,0;2.5512,-1.3438,0;3.3132,-2.1344,0;-.6014,1.9091,0;4.9674,-2.6838,0;2.4666,1.122,0;-.9769,.2139,0;1.8269,-2.8411,0;5.9234,.1734,0;4.4295,1.2094,0;.0028,-2.0347,0;-.7365,-1.3613,0;-.7035,-2.0677,0;1.4186,2.0974,0;.6796,2.7711,0;1.3859,2.8038,0;6.1657,-1.0467,0;6.3646,-2.0267,0;6.7552,-1.4373,0;3.0068,-1.5498,0;2.0956,-1.1379,0;2.3452,-1.7994,0;-1.3137,-.1556,0;1.4911,-3.2116,0;6.0821,.6476,0;

Duplicates ChEBI122;ChEBI38319_s0;ChEBI38320

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI122.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI122.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI122.sdf

Formula	C₁₈H₁₆O₇
MW	344.32
InChIKey	WEYVVCKOOFYHRW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	2.1266
PSA	121.13
MR	87.4343
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.55459
PM7_Total_Energy_ev	-4493.51033
PM7_Electronic_Energy_ev	-33890.37743
PM7_Dipole_Debye	5.82035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	-1.645
PM7_COSMO_Area_square_ang	323.63
PM7_COSMO_Volue_cubic_ang	376.41
PM7_Electron_Affinity_ev	1.645
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-5.534
PM7_Electronigativity_ev	5.534
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	3.937407559784006
OPENEYE_Name	(9~{b}~{S})-2,6-diacetyl-3,7,9-trihydroxy-8,9~{b}-dimethyl-dibenzofuran-1-one
SMILES	c1(c2c(c(c(c1O)C)O)C3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C
Canonical_SMILES	CC(=O)C1=C(O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O
InChI	1/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3
InChI_3D	1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1
AuxInfo	1/0/N:15,17,16,18,7,3,13,12,9,10,8,1,2,5,6,4,11,14,21,20,25,23,24,19,22/rA:41cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7d8;d7;s8;s1;s8;s2s10s11;s3;s12;s13;s14;d11;d12;d13;s4s10;s5;s6;s9;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;s25;/rC:.6786,.7423,0;1.9631,-.4291,0;.3065,-.9587,0;1.6566,.5296,0;;1.2916,-1.175,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;3.2835,.528,0;3.631,-1.1862,0;.3754,1.6952,0;5.2851,-1.7356,0;2.9631,-.4326,0;-.3669,-1.698,0;1.0491,2.4343,0;6.2652,-1.5367,0;2.5512,-1.3438,0;3.3132,-2.1344,0;-.6014,1.9091,0;4.9674,-2.6838,0;2.4666,1.122,0;-.9769,.2139,0;1.8269,-2.8411,0;5.9234,.1734,0;4.4295,1.2094,0;.0028,-2.0347,0;-.7365,-1.3613,0;-.7035,-2.0677,0;1.4186,2.0974,0;.6796,2.7711,0;1.3859,2.8038,0;6.1657,-1.0467,0;6.3646,-2.0267,0;6.7552,-1.4373,0;3.0068,-1.5498,0;2.0956,-1.1379,0;2.3452,-1.7994,0;-1.3137,-.1556,0;1.4911,-3.2116,0;6.0821,.6476,0;
Duplicates	ChEBI122;ChEBI38319_s0;ChEBI38320
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI122.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI122.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI122.sdf