CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194115_t0 (107435)

Formula C₁₇H₁₆O₇

MW 332.31

InChIKey XMKYJFYLCGTMAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.8976

PSA 110.13

MR 82.794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.82909

PM7_Total_Energy_ev -4370.56583

PM7_Electronic_Energy_ev -31497.9576

PM7_Dipole_Debye 2.99024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -2.106

PM7_COSMO_Area_square_ang 321.55

PM7_COSMO_Volue_cubic_ang 359.83

PM7_Electron_Affinity_ev 2.106

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 7.015

PM7_Global_Hardness_ev 3.5075

PM7_Global_Softness_ev 0.2851033499643621

PM7_Chemical_Potential_ev -5.6135

PM7_Electronigativity_ev 5.6135

PM7_Back_Donation_Energy_ev -0.876875

PM7_Electrophilicity_ev 4.492000320741269

OPENEYE_Name (2~{R})-2-acetonyl-6,9-dihydroxy-8-methoxy-3,4-dihydro-2~{H}-benzo[g]chromene-5,10-dione

SMILES c1c(c2c(c(c1OC)O)C(=O)C3=C(C2=O)CCC(O3)CC(=O)C)O

Canonical_SMILES COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)CC[C@@H](O1)CC(=O)C

InChI 1/C17H16O7/c1-7(18)5-8-3-4-9-14(20)12-10(19)6-11(23-2)15(21)13(12)16(22)17(9)24-8/h6,8,19,21H,3-5H2,1-2H3

InChI_3D 1S/C17H16O7/c1-7(18)5-8-3-4-9-14(20)12-10(19)6-11(23-2)15(21)13(12)16(22)17(9)24-8/h6,8,19,21H,3-5H2,1-2H3/t8-/m1/s1

AuxInfo 1/0/N:15,16,13,12,17,1,11,14,9,4,5,2,3,7,6,8,10,20,22,18,23,19,24,21/rA:40cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;s3;s7;s8d9;;s9;s12;s13;s11;;s11s14;d7;d8;d11;s10s14;s4;s6;s5s16;s1;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;/rC:;1.7358,0,0;1.7371,-1.0056,0;.8679,.5078,0;0,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;7.9243,-.5292,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;8.2668,.4103,0;-.8639,-2.5068,0;6.9394,-.7023,0;2.5985,1.5067,0;2.6028,-2.5045,0;8.5667,-1.2956,0;4.3422,-1.5069,0;.8679,1.5078,0;.8676,-2.5034,0;-.8653,-1.5068,0;-.4337,.2487,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;5.7078,-.0842,0;5.3861,-1.4754,0;8.7365,.239,0;7.797,.5816,0;8.4381,.8801,0;-.3639,-2.5061,0;-1.3639,-2.5075,0;-.8632,-3.0068,0;7.0259,-1.1948,0;6.8528,-.2099,0;.4349,1.7578,0;1.3005,-2.7535,0;

Duplicates ChEBI194115_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194115_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194115_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194115_t0.sdf

Formula	C₁₇H₁₆O₇
MW	332.31
InChIKey	XMKYJFYLCGTMAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.8976
PSA	110.13
MR	82.794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.82909
PM7_Total_Energy_ev	-4370.56583
PM7_Electronic_Energy_ev	-31497.9576
PM7_Dipole_Debye	2.99024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-2.106
PM7_COSMO_Area_square_ang	321.55
PM7_COSMO_Volue_cubic_ang	359.83
PM7_Electron_Affinity_ev	2.106
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	7.015
PM7_Global_Hardness_ev	3.5075
PM7_Global_Softness_ev	0.2851033499643621
PM7_Chemical_Potential_ev	-5.6135
PM7_Electronigativity_ev	5.6135
PM7_Back_Donation_Energy_ev	-0.876875
PM7_Electrophilicity_ev	4.492000320741269
OPENEYE_Name	(2~{R})-2-acetonyl-6,9-dihydroxy-8-methoxy-3,4-dihydro-2~{H}-benzo[g]chromene-5,10-dione
SMILES	c1c(c2c(c(c1OC)O)C(=O)C3=C(C2=O)CCC(O3)CC(=O)C)O
Canonical_SMILES	COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)CC[C@@H](O1)CC(=O)C
InChI	1/C17H16O7/c1-7(18)5-8-3-4-9-14(20)12-10(19)6-11(23-2)15(21)13(12)16(22)17(9)24-8/h6,8,19,21H,3-5H2,1-2H3
InChI_3D	1S/C17H16O7/c1-7(18)5-8-3-4-9-14(20)12-10(19)6-11(23-2)15(21)13(12)16(22)17(9)24-8/h6,8,19,21H,3-5H2,1-2H3/t8-/m1/s1
AuxInfo	1/0/N:15,16,13,12,17,1,11,14,9,4,5,2,3,7,6,8,10,20,22,18,23,19,24,21/rA:40cCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;s3;s7;s8d9;;s9;s12;s13;s11;;s11s14;d7;d8;d11;s10s14;s4;s6;s5s16;s1;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;/rC:;1.7358,0,0;1.7371,-1.0056,0;.8679,.5078,0;0,-1.0056,0;.8679,-1.5034,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;7.9243,-.5292,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;8.2668,.4103,0;-.8639,-2.5068,0;6.9394,-.7023,0;2.5985,1.5067,0;2.6028,-2.5045,0;8.5667,-1.2956,0;4.3422,-1.5069,0;.8679,1.5078,0;.8676,-2.5034,0;-.8653,-1.5068,0;-.4337,.2487,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;5.7078,-.0842,0;5.3861,-1.4754,0;8.7365,.239,0;7.797,.5816,0;8.4381,.8801,0;-.3639,-2.5061,0;-1.3639,-2.5075,0;-.8632,-3.0068,0;7.0259,-1.1948,0;6.8528,-.2099,0;.4349,1.7578,0;1.3005,-2.7535,0;
Duplicates	ChEBI194115_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194115_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194115_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194115_t0.sdf