CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194134 (107456)

Formula C₁₅H₁₄O₅

MW 274.27

InChIKey HYXVOKDJTASVDZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 2.5563

PSA 86.99

MR 74.2035

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.39299

PM7_Total_Energy_ev -3508.34059

PM7_Electronic_Energy_ev -23486.10862

PM7_Dipole_Debye 2.89509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 273.11

PM7_COSMO_Volue_cubic_ang 301.06

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 2.8214452405322414

OPENEYE_Name (2~{R},3~{R})-5,6,8-trihydroxy-2,3-dimethyl-2,3-dihydrobenzo[g]chromen-4-one

SMILES c1c2cc(cc(c2c(c3c1OC(C(C3=O)C)C)O)O)O

Canonical_SMILES C[C@H]1Oc2cc3cc(O)cc(c3c(c2C(=O)[C@@H]1C)O)O

InChI 1/C15H14O5/c1-6-7(2)20-11-4-8-3-9(16)5-10(17)12(8)15(19)13(11)14(6)18/h3-7,16-17,19H,1-2H3

InChI_3D 1S/C15H14O5/c1-6-7(2)20-11-4-8-3-9(16)5-10(17)12(8)15(19)13(11)14(6)18/h3-7,16-17,19H,1-2H3/t6-,7-/m1/s1

AuxInfo 1/0/N:14,15,2,1,3,12,13,4,8,9,7,5,6,11,10,18,19,16,20,17/rA:34cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;s11;s12;s12;s13;d11;s7s13;s8;s9;s10;s1;s2;s3;s12;s13;s14;s14;s14;s15;s15;s15;s18;s19;s20;/rC:2.6038,-1.5045,0;.8679,-1.5034,0;;1.7371,-1.0056,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;0,-1.0056,0;.8679,.5078,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;5.8156,1.6467,0;5.8119,-2.6506,0;4.3398,1.5093,0;4.3422,-1.5069,0;-.8653,-1.5068,0;.8679,1.5078,0;2.5985,1.5067,0;2.6033,-2.0045,0;.8677,-2.0034,0;-.4337,.2487,0;5.7078,-.0842,0;5.7083,-.9187,0;5.3459,1.8181,0;6.2852,1.4752,0;5.987,2.1164,0;5.3418,-2.821,0;6.282,-2.4803,0;5.9823,-3.1207,0;-.8646,-2.0068,0;.4349,1.7578,0;2.1648,1.7555,0;

Duplicates ChEBI194134

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194134.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194134.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194134.sdf

Formula	C₁₅H₁₄O₅
MW	274.27
InChIKey	HYXVOKDJTASVDZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	2.5563
PSA	86.99
MR	74.2035
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.39299
PM7_Total_Energy_ev	-3508.34059
PM7_Electronic_Energy_ev	-23486.10862
PM7_Dipole_Debye	2.89509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	273.11
PM7_COSMO_Volue_cubic_ang	301.06
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	2.8214452405322414
OPENEYE_Name	(2~{R},3~{R})-5,6,8-trihydroxy-2,3-dimethyl-2,3-dihydrobenzo[g]chromen-4-one
SMILES	c1c2cc(cc(c2c(c3c1OC(C(C3=O)C)C)O)O)O
Canonical_SMILES	C[C@H]1Oc2cc3cc(O)cc(c3c(c2C(=O)[C@@H]1C)O)O
InChI	1/C15H14O5/c1-6-7(2)20-11-4-8-3-9(16)5-10(17)12(8)15(19)13(11)14(6)18/h3-7,16-17,19H,1-2H3
InChI_3D	1S/C15H14O5/c1-6-7(2)20-11-4-8-3-9(16)5-10(17)12(8)15(19)13(11)14(6)18/h3-7,16-17,19H,1-2H3/t6-,7-/m1/s1
AuxInfo	1/0/N:14,15,2,1,3,12,13,4,8,9,7,5,6,11,10,18,19,16,20,17/rA:34cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;d1s2;s4;;s1d6;d2s3;d3s5;d5s6;s6;s11;s12;s12;s13;d11;s7s13;s8;s9;s10;s1;s2;s3;s12;s13;s14;s14;s14;s15;s15;s15;s18;s19;s20;/rC:2.6038,-1.5045,0;.8679,-1.5034,0;;1.7371,-1.0056,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;0,-1.0056,0;.8679,.5078,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;5.8156,1.6467,0;5.8119,-2.6506,0;4.3398,1.5093,0;4.3422,-1.5069,0;-.8653,-1.5068,0;.8679,1.5078,0;2.5985,1.5067,0;2.6033,-2.0045,0;.8677,-2.0034,0;-.4337,.2487,0;5.7078,-.0842,0;5.7083,-.9187,0;5.3459,1.8181,0;6.2852,1.4752,0;5.987,2.1164,0;5.3418,-2.821,0;6.282,-2.4803,0;5.9823,-3.1207,0;-.8646,-2.0068,0;.4349,1.7578,0;2.1648,1.7555,0;
Duplicates	ChEBI194134
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194134.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194134.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194134.sdf