CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6586 (2915)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey XYPWCJWXFYYGPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.9858

PSA 48.67

MR 73.097

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.99229

PM7_Total_Energy_ev -3211.20104

PM7_Electronic_Energy_ev -21491.89651

PM7_Dipole_Debye 7.01407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 272.77

PM7_COSMO_Volue_cubic_ang 303.24

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 7.995

PM7_Global_Hardness_ev 3.9975

PM7_Global_Softness_ev 0.2501563477173233

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -0.999375

PM7_Electrophilicity_ev 3.103857692307692

OPENEYE_Name 10-methoxy-2,2-dimethyl-pyrano[3,2-g]chromen-8-one

SMILES c1c2c(c(c3c1C=CC(O3)(C)C)OC)oc(=O)cc2

Canonical_SMILES COc1c2OC(C)(C)C=Cc2cc2c1oc(=O)cc2

InChI 1/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3

InChI_3D 1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3

AuxInfo 1/0/N:13,14,15,7,9,8,10,1,2,3,11,4,5,6,12,16,19,17,18/E:(1,2)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;s3;d7;d8;s9;s10;s12;s12;;d11;s4s11;s5s12;s6s15;s1;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.6012,.5067,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0056,0;3.4738,-1.0059,0;2.6038,-1.5045,0;.8679,.5078,0;4.3415,.5093,0;;5.2154,.0028,0;0,-1.0056,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;3.4684,-3.0053,0;-.8653,-1.5068,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6028,-2.5045,0;2.5999,1.0067,0;.8679,1.0078,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,.2525,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;3.7188,-2.5725,0;3.9012,-3.2557,0;3.218,-3.4381,0;

Duplicates ChEBI6586

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6586.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6586.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6586.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	XYPWCJWXFYYGPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.9858
PSA	48.67
MR	73.097
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.99229
PM7_Total_Energy_ev	-3211.20104
PM7_Electronic_Energy_ev	-21491.89651
PM7_Dipole_Debye	7.01407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	272.77
PM7_COSMO_Volue_cubic_ang	303.24
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	7.995
PM7_Global_Hardness_ev	3.9975
PM7_Global_Softness_ev	0.2501563477173233
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-0.999375
PM7_Electrophilicity_ev	3.103857692307692
OPENEYE_Name	10-methoxy-2,2-dimethyl-pyrano[3,2-g]chromen-8-one
SMILES	c1c2c(c(c3c1C=CC(O3)(C)C)OC)oc(=O)cc2
Canonical_SMILES	COc1c2OC(C)(C)C=Cc2cc2c1oc(=O)cc2
InChI	1/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3
InChI_3D	1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3
AuxInfo	1/0/N:13,14,15,7,9,8,10,1,2,3,11,4,5,6,12,16,19,17,18/E:(1,2)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;s3;d7;d8;s9;s10;s12;s12;;d11;s4s11;s5s12;s6s15;s1;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.6012,.5067,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0056,0;3.4738,-1.0059,0;2.6038,-1.5045,0;.8679,.5078,0;4.3415,.5093,0;;5.2154,.0028,0;0,-1.0056,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;3.4684,-3.0053,0;-.8653,-1.5068,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6028,-2.5045,0;2.5999,1.0067,0;.8679,1.0078,0;4.3406,1.0093,0;-.4337,.2487,0;5.6486,.2525,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;3.7188,-2.5725,0;3.9012,-3.2557,0;3.218,-3.4381,0;
Duplicates	ChEBI6586
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6586.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6586.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6586.sdf