CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10002 (4588)

Formula C₁₃H₁₀O₄

MW 230.22

InChIKey NZVQLVGOZRELTG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

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 1.67

logP 2.8562

PSA 52.58

MR 63.714

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.56709

PM7_Total_Energy_ev -2911.08969

PM7_Electronic_Energy_ev -17712.82631

PM7_Dipole_Debye 3.43945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 238.4

PM7_COSMO_Volue_cubic_ang 255.78

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.168

PM7_Global_Hardness_ev 4.084

PM7_Global_Softness_ev 0.24485798237022527

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.021

PM7_Electrophilicity_ev 2.952732737512243

OPENEYE_Name 4-methoxy-7-methyl-furo[3,2-g]chromen-5-one

SMILES c1coc2c1c(c3c(c2)oc(cc3=O)C)OC

Canonical_SMILES COc1c2c(=O)cc(oc2cc2c1cco2)C

InChI 1/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3

InChI_3D 1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3

AuxInfo 1/0/N:12,13,1,3,9,2,11,4,10,6,7,5,8,14,17,15,16/rA:27nCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;;s5s9;d9;s11;;d10;s3s6;s7s11;s8s13;s1;s2;s3;s9;s12;s12;s12;s13;s13;s13;/rC:4.4354,-.3289,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;;.8635,-.5044,0;.005,1.0056,0;-.8597,1.5079,0;3.474,-2.0124,0;.8552,-1.5044,0;4.4438,1.3027,0;.8737,1.5068,0;2.6085,-1.5114,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;-.4343,-.2478,0;-1.1108,1.0755,0;-1.2921,1.759,0;-.6086,1.9402,0;3.7244,-1.5796,0;3.2235,-2.4451,0;3.9067,-2.2628,0;

Duplicates ChEBI10002

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10002.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10002.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10002.sdf

Formula	C₁₃H₁₀O₄
MW	230.22
InChIKey	NZVQLVGOZRELTG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
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	1.67
logP	2.8562
PSA	52.58
MR	63.714
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.56709
PM7_Total_Energy_ev	-2911.08969
PM7_Electronic_Energy_ev	-17712.82631
PM7_Dipole_Debye	3.43945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	238.4
PM7_COSMO_Volue_cubic_ang	255.78
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.168
PM7_Global_Hardness_ev	4.084
PM7_Global_Softness_ev	0.24485798237022527
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.021
PM7_Electrophilicity_ev	2.952732737512243
OPENEYE_Name	4-methoxy-7-methyl-furo[3,2-g]chromen-5-one
SMILES	c1coc2c1c(c3c(c2)oc(cc3=O)C)OC
Canonical_SMILES	COc1c2c(=O)cc(oc2cc2c1cco2)C
InChI	1/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3
InChI_3D	1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3
AuxInfo	1/0/N:12,13,1,3,9,2,11,4,10,6,7,5,8,14,17,15,16/rA:27nCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;;s5s9;d9;s11;;d10;s3s6;s7s11;s8s13;s1;s2;s3;s9;s12;s12;s12;s13;s13;s13;/rC:4.4354,-.3289,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;;.8635,-.5044,0;.005,1.0056,0;-.8597,1.5079,0;3.474,-2.0124,0;.8552,-1.5044,0;4.4438,1.3027,0;.8737,1.5068,0;2.6085,-1.5114,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;-.4343,-.2478,0;-1.1108,1.0755,0;-1.2921,1.759,0;-.6086,1.9402,0;3.7244,-1.5796,0;3.2235,-2.4451,0;3.9067,-2.2628,0;
Duplicates	ChEBI10002
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10002.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10002.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10002.sdf