CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2183 (486)

Formula C₁₈H₁₄O₅

MW 310.31

InChIKey NHNIESSJWQBRJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.5416

PSA 79.9

MR 88.157

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.12477

PM7_Total_Energy_ev -3875.97292

PM7_Electronic_Energy_ev -27518.23368

PM7_Dipole_Debye 2.69133

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 305.48

PM7_COSMO_Volue_cubic_ang 339.77

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 3.19344280155642

OPENEYE_Name 5,10-dihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one

SMILES c1cc2c(c(c1)O)oc3cc4c(c(c3c2=O)O)C=CC(O4)(C)C

Canonical_SMILES Oc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)c(O)ccc1)(C)C

InChI 1/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3

InChI_3D 1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,13,14,4,6,5,11,8,9,7,12,15,10,16,22,23,19,20,21/E:(1,2)/rA:37nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d4s6;s4d7;d5;d3s10;d6s7;s6;d13;s5s7;s14;s16;s16;d15;s9s10;s8s16;s11;s12;s1;s2;s3;s4;s13;s14;s17;s17;s17;s18;s18;s18;s22;s23;/rC:;.8679,-.4978,0;0,1.0056,0;4.3415,1.5149,0;1.7371,0,0;5.2104,0,0;3.4738,-.0002,0;5.2154,1.0084,0;3.4735,1.0078,0;1.7358,1.0056,0;.8679,1.5134,0;4.3422,-.5012,0;6.0765,-.5057,0;6.9531,-.0086,0;2.6038,-.4989,0;6.958,.9998,0;7.5668,2.6405,0;8.6797,.6863,0;2.6029,-1.4989,0;2.6012,1.5123,0;6.0865,1.5111,0;.8679,2.5134,0;4.3423,-1.5012,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2543,0;4.3406,2.0149,0;6.0733,-1.0057,0;7.3845,-.2613,0;7.0981,2.8144,0;8.0356,2.4665,0;7.7408,3.1092,0;8.7693,1.1782,0;8.5901,.1944,0;9.1716,.5968,0;.4349,2.7634,0;4.7754,-1.7511,0;

Duplicates ChEBI2183

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2183.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2183.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2183.sdf

Formula	C₁₈H₁₄O₅
MW	310.31
InChIKey	NHNIESSJWQBRJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.5416
PSA	79.9
MR	88.157
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.12477
PM7_Total_Energy_ev	-3875.97292
PM7_Electronic_Energy_ev	-27518.23368
PM7_Dipole_Debye	2.69133
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	305.48
PM7_COSMO_Volue_cubic_ang	339.77
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	3.19344280155642
OPENEYE_Name	5,10-dihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one
SMILES	c1cc2c(c(c1)O)oc3cc4c(c(c3c2=O)O)C=CC(O4)(C)C
Canonical_SMILES	Oc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)c(O)ccc1)(C)C
InChI	1/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3
InChI_3D	1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,13,14,4,6,5,11,8,9,7,12,15,10,16,22,23,19,20,21/E:(1,2)/rA:37nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d4s6;s4d7;d5;d3s10;d6s7;s6;d13;s5s7;s14;s16;s16;d15;s9s10;s8s16;s11;s12;s1;s2;s3;s4;s13;s14;s17;s17;s17;s18;s18;s18;s22;s23;/rC:;.8679,-.4978,0;0,1.0056,0;4.3415,1.5149,0;1.7371,0,0;5.2104,0,0;3.4738,-.0002,0;5.2154,1.0084,0;3.4735,1.0078,0;1.7358,1.0056,0;.8679,1.5134,0;4.3422,-.5012,0;6.0765,-.5057,0;6.9531,-.0086,0;2.6038,-.4989,0;6.958,.9998,0;7.5668,2.6405,0;8.6797,.6863,0;2.6029,-1.4989,0;2.6012,1.5123,0;6.0865,1.5111,0;.8679,2.5134,0;4.3423,-1.5012,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2543,0;4.3406,2.0149,0;6.0733,-1.0057,0;7.3845,-.2613,0;7.0981,2.8144,0;8.0356,2.4665,0;7.7408,3.1092,0;8.7693,1.1782,0;8.5901,.1944,0;9.1716,.5968,0;.4349,2.7634,0;4.7754,-1.7511,0;
Duplicates	ChEBI2183
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2183.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2183.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2183.sdf