CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185891_s0 (100474)

Formula C₂₀H₁₈O₅

MW 338.36

InChIKey IPXXMSXJVCGTCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.24

PSA 79.9

MR 94.9078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.77467

PM7_Total_Energy_ev -4175.84611

PM7_Electronic_Energy_ev -30900.84601

PM7_Dipole_Debye 3.17544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 341.05

PM7_COSMO_Volue_cubic_ang 385.34

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 2.847851240694789

OPENEYE_Name 7-hydroxy-3-[(3~{S})-3-hydroxy-2,2-dimethyl-chroman-6-yl]chromen-4-one

SMILES c1cc2c(cc1c3coc4cc(ccc4c3=O)O)CC(C(O2)(C)C)O

Canonical_SMILES Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)C[C@@H](C(O2)(C)C)O

InChI 1/C20H18O5/c1-20(2)18(22)8-12-7-11(3-6-16(12)25-20)15-10-24-17-9-13(21)4-5-14(17)19(15)23/h3-7,9-10,18,21-22H,8H2,1-2H3

InChI_3D 1S/C20H18O5/c1-20(2)18(22)8-12-7-11(3-6-16(12)25-20)15-10-24-17-9-13(21)4-5-14(17)19(15)23/h3-7,9-10,18,21-22H,8H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:19,20,1,4,2,3,5,16,6,13,7,9,12,8,14,10,11,17,15,18,24,25,21,22,23/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s5;s3d9;s6d8;s4d6;;s7d13;s8s14;s9;s16;s17;s18;s18;d15;s11s13;s10s18;s12;s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s19;s19;s19;s20;s20;s20;s24;s25;/rC:0,1.0057,0;-1.731,-3.0106,0;.868,1.5138,0;-2.5941,-3.517,0;.868,-.4978,0;-3.4773,-2.012,0;;-1.7312,-2.0106,0;1.736,-.0012,0;1.7374,1.0057,0;-2.6046,-1.5095,0;-3.4671,-3.0177,0;-1.7388,-.0002,0;-.8653,-.5013,0;-.8652,-1.5075,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;.0015,-2.0063,0;-2.6123,-.5054,0;2.6052,1.5109,0;-4.3295,-3.5239,0;4.0695,-1.6499,0;-.4338,1.2544,0;-1.2971,-3.2591,0;.8678,2.0138,0;-2.5913,-4.017,0;.8677,-.9978,0;-3.9114,-1.7639,0;-1.7397,.4998,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-4.326,-4.0239,0;4.5616,-1.7383,0;

Duplicates ChEBI185891_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185891_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185891_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185891_s0.sdf

Formula	C₂₀H₁₈O₅
MW	338.36
InChIKey	IPXXMSXJVCGTCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.24
PSA	79.9
MR	94.9078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.77467
PM7_Total_Energy_ev	-4175.84611
PM7_Electronic_Energy_ev	-30900.84601
PM7_Dipole_Debye	3.17544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	341.05
PM7_COSMO_Volue_cubic_ang	385.34
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	2.847851240694789
OPENEYE_Name	7-hydroxy-3-[(3~{S})-3-hydroxy-2,2-dimethyl-chroman-6-yl]chromen-4-one
SMILES	c1cc2c(cc1c3coc4cc(ccc4c3=O)O)CC(C(O2)(C)C)O
Canonical_SMILES	Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)C[C@@H](C(O2)(C)C)O
InChI	1/C20H18O5/c1-20(2)18(22)8-12-7-11(3-6-16(12)25-20)15-10-24-17-9-13(21)4-5-14(17)19(15)23/h3-7,9-10,18,21-22H,8H2,1-2H3
InChI_3D	1S/C20H18O5/c1-20(2)18(22)8-12-7-11(3-6-16(12)25-20)15-10-24-17-9-13(21)4-5-14(17)19(15)23/h3-7,9-10,18,21-22H,8H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:19,20,1,4,2,3,5,16,6,13,7,9,12,8,14,10,11,17,15,18,24,25,21,22,23/E:(1,2)/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s5;s3d9;s6d8;s4d6;;s7d13;s8s14;s9;s16;s17;s18;s18;d15;s11s13;s10s18;s12;s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s19;s19;s19;s20;s20;s20;s24;s25;/rC:0,1.0057,0;-1.731,-3.0106,0;.868,1.5138,0;-2.5941,-3.517,0;.868,-.4978,0;-3.4773,-2.012,0;;-1.7312,-2.0106,0;1.736,-.0012,0;1.7374,1.0057,0;-2.6046,-1.5095,0;-3.4671,-3.0177,0;-1.7388,-.0002,0;-.8653,-.5013,0;-.8652,-1.5075,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;.0015,-2.0063,0;-2.6123,-.5054,0;2.6052,1.5109,0;-4.3295,-3.5239,0;4.0695,-1.6499,0;-.4338,1.2544,0;-1.2971,-3.2591,0;.8678,2.0138,0;-2.5913,-4.017,0;.8677,-.9978,0;-3.9114,-1.7639,0;-1.7397,.4998,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-4.326,-4.0239,0;4.5616,-1.7383,0;
Duplicates	ChEBI185891_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185891_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185891_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185891_s0.sdf