CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8034 (3590)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey YQBNJPACAUPNLV-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 2

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 2.83

logP 3.6712

PSA 52.58

MR 73.328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.71117

PM7_Total_Energy_ev -3211.00001

PM7_Electronic_Energy_ev -20898.27345

PM7_Dipole_Debye 5.79318

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 279.56

PM7_COSMO_Volue_cubic_ang 298.56

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 7.404

PM7_Global_Hardness_ev 3.702

PM7_Global_Softness_ev 0.2701242571582928

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -0.9255

PM7_Electrophilicity_ev 3.2826715289032955

OPENEYE_Name 2-isopropyl-3-methoxy-furo[3,2-g]chromen-7-one

SMILES c1c2c(cc3c1ccc(=O)o3)oc(c2OC)C(C)C

Canonical_SMILES COc1c(oc2c1cc1ccc(=O)oc1c2)C(C)C

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

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

AuxInfo 1/0/N:12,13,14,9,10,1,2,15,4,3,6,5,11,8,7,16,19,18,17/E:(1,2)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s4;d9;s10;;;;s8s12s13;d11;s5s8;s6s11;s7s14;s1;s2;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:2.6096,-.5114,0;2.6103,1.5028,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;4.4354,-.3289,0;5.0324,.4839,0;.8635,-.5044,0;;.005,1.0056,0;6.0375,1.4788,0;6.0273,-.5212,0;4.0666,-2.0212,0;6.0324,.4788,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;4.7395,-1.2815,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-.4343,-.2478,0;5.5375,1.4813,0;6.5375,1.4762,0;6.0401,1.9788,0;6.5273,-.5238,0;5.5273,-.5186,0;6.0247,-1.0212,0;3.6968,-1.6848,0;4.4365,-2.3577,0;3.7302,-2.3911,0;6.5324,.4762,0;

Duplicates ChEBI8034

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8034.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8034.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8034.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	YQBNJPACAUPNLV-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	2
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	2.83
logP	3.6712
PSA	52.58
MR	73.328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.71117
PM7_Total_Energy_ev	-3211.00001
PM7_Electronic_Energy_ev	-20898.27345
PM7_Dipole_Debye	5.79318
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	279.56
PM7_COSMO_Volue_cubic_ang	298.56
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	7.404
PM7_Global_Hardness_ev	3.702
PM7_Global_Softness_ev	0.2701242571582928
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-0.9255
PM7_Electrophilicity_ev	3.2826715289032955
OPENEYE_Name	2-isopropyl-3-methoxy-furo[3,2-g]chromen-7-one
SMILES	c1c2c(cc3c1ccc(=O)o3)oc(c2OC)C(C)C
Canonical_SMILES	COc1c(oc2c1cc1ccc(=O)oc1c2)C(C)C
InChI	1/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3
InChI_3D	1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3
AuxInfo	1/0/N:12,13,14,9,10,1,2,15,4,3,6,5,11,8,7,16,19,18,17/E:(1,2)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s4;d9;s10;;;;s8s12s13;d11;s5s8;s6s11;s7s14;s1;s2;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:2.6096,-.5114,0;2.6103,1.5028,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;4.4354,-.3289,0;5.0324,.4839,0;.8635,-.5044,0;;.005,1.0056,0;6.0375,1.4788,0;6.0273,-.5212,0;4.0666,-2.0212,0;6.0324,.4788,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;4.7395,-1.2815,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-.4343,-.2478,0;5.5375,1.4813,0;6.5375,1.4762,0;6.0401,1.9788,0;6.5273,-.5238,0;5.5273,-.5186,0;6.0247,-1.0212,0;3.6968,-1.6848,0;4.4365,-2.3577,0;3.7302,-2.3911,0;6.5324,.4762,0;
Duplicates	ChEBI8034
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8034.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8034.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8034.sdf