CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184015 (98750)

Formula C₁₄H₁₀O₄

MW 242.23

InChIKey NSKDBUBAOLSDRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 4

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 2.53

logP 3.104

PSA 52.58

MR 67.888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.99163

PM7_Total_Energy_ev -3032.81295

PM7_Electronic_Energy_ev -18604.6332

PM7_Dipole_Debye 6.11467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 260.6

PM7_COSMO_Volue_cubic_ang 276.48

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 3.2378478770513155

OPENEYE_Name 9-allyloxyfuro[3,2-g]chromen-7-one

SMILES c1coc2c1cc3c(c2OCC=C)oc(=O)cc3

Canonical_SMILES C=CCOc1c2occc2cc2c1oc(=O)cc2

InChI 1/C14H10O4/c1-2-6-16-14-12-10(5-7-17-12)8-9-3-4-11(15)18-13(9)14/h2-5,7-8H,1,6H2

InChI_3D 1S/C14H10O4/c1-2-6-16-14-12-10(5-7-17-12)8-9-3-4-11(15)18-13(9)14/h2-5,7-8H,1,6H2

AuxInfo 1/0/N:12,13,9,10,1,14,3,2,5,4,11,6,7,8,15,18,16,17/rA:28nCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s1d2;s2;s4;d5;d6s7;s5;d9;s10;;d12;s13;d11;s3s6;s7s11;s8s14;s1;s2;s3;s9;s10;s12;s12;s13;s14;s14;/rC:4.4354,-.3289,0;2.6096,-.5114,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;4.3393,4.5046,0;4.3403,3.5046,0;3.4748,3.0037,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6093,2.5028,0;4.5875,-.8052,0;2.609,-1.0114,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;4.7721,4.755,0;3.906,4.7541,0;4.7736,3.255,0;3.2244,3.4364,0;3.7252,2.5709,0;

Duplicates ChEBI184015

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184015.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184015.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184015.sdf

Formula	C₁₄H₁₀O₄
MW	242.23
InChIKey	NSKDBUBAOLSDRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	4
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	2.53
logP	3.104
PSA	52.58
MR	67.888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.99163
PM7_Total_Energy_ev	-3032.81295
PM7_Electronic_Energy_ev	-18604.6332
PM7_Dipole_Debye	6.11467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	260.6
PM7_COSMO_Volue_cubic_ang	276.48
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	3.2378478770513155
OPENEYE_Name	9-allyloxyfuro[3,2-g]chromen-7-one
SMILES	c1coc2c1cc3c(c2OCC=C)oc(=O)cc3
Canonical_SMILES	C=CCOc1c2occc2cc2c1oc(=O)cc2
InChI	1/C14H10O4/c1-2-6-16-14-12-10(5-7-17-12)8-9-3-4-11(15)18-13(9)14/h2-5,7-8H,1,6H2
InChI_3D	1S/C14H10O4/c1-2-6-16-14-12-10(5-7-17-12)8-9-3-4-11(15)18-13(9)14/h2-5,7-8H,1,6H2
AuxInfo	1/0/N:12,13,9,10,1,14,3,2,5,4,11,6,7,8,15,18,16,17/rA:28nCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s1d2;s2;s4;d5;d6s7;s5;d9;s10;;d12;s13;d11;s3s6;s7s11;s8s14;s1;s2;s3;s9;s10;s12;s12;s13;s14;s14;/rC:4.4354,-.3289,0;2.6096,-.5114,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;4.3393,4.5046,0;4.3403,3.5046,0;3.4748,3.0037,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;2.6093,2.5028,0;4.5875,-.8052,0;2.609,-1.0114,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;4.7721,4.755,0;3.906,4.7541,0;4.7736,3.255,0;3.2244,3.4364,0;3.7252,2.5709,0;
Duplicates	ChEBI184015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184015.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184015.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184015.sdf