CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183554_s0 (98364)

Formula C₁₅H₁₆O₅

MW 276.29

InChIKey ROOSRIZPTCVPLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.2271

PSA 72.2

MR 74.202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.27541

PM7_Total_Energy_ev -3533.05834

PM7_Electronic_Energy_ev -24188.81638

PM7_Dipole_Debye 3.351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 289.49

PM7_COSMO_Volue_cubic_ang 325.13

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 3.3843366002773227

OPENEYE_Name 8-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]-6-hydroxy-7-methoxy-chromen-2-one

SMILES c1c2c(c(c(c1O)OC)CC3C(O3)(C)C)oc(=O)cc2

Canonical_SMILES COc1c(O)cc2c(c1C[C@H]1OC1(C)C)oc(=O)cc2

InChI 1/C15H16O5/c1-15(2)11(20-15)7-9-13-8(4-5-12(17)19-13)6-10(16)14(9)18-3/h4-6,11,16H,7H2,1-3H3

InChI_3D 1S/C15H16O5/c1-15(2)11(20-15)7-9-13-8(4-5-12(17)19-13)6-10(16)14(9)18-3/h4-6,11,16H,7H2,1-3H3/t11-/m1/s1

AuxInfo 1/0/N:12,13,14,7,8,1,15,2,3,5,10,9,4,6,11,19,16,20,17,18/E:(1,2)/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s1;s3d5;s2;d7;s8;;s10;s11;s11;;s3s10;d9;s4s9;s10s11;s5;s6s14;s1;s7;s8;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;/rC:.868,-.4978,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8673,3.5138,0;1.2083,4.4539,0;1.8497,5.2211,0;-.3085,5.3267,0;-2.3827,1.3736,0;.8676,2.5138,0;4.3446,1.5014,0;2.6052,1.5109,0;1.854,3.6878,0;-.8653,-.5013,0;-1.5182,1.8762,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;.3748,3.6003,0;2.2333,4.9004,0;2.1704,5.6047,0;1.4661,5.5418,0;-.0591,5.7601,0;-.5579,4.8933,0;-.7419,5.5761,0;-2.1314,.9413,0;-2.634,1.8058,0;-2.8149,1.1223,0;1.3676,2.514,0;.3676,2.5136,0;-.8646,-1.0013,0;

Duplicates ChEBI183554_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183554_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183554_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183554_s0.sdf

Formula	C₁₅H₁₆O₅
MW	276.29
InChIKey	ROOSRIZPTCVPLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.2271
PSA	72.2
MR	74.202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.27541
PM7_Total_Energy_ev	-3533.05834
PM7_Electronic_Energy_ev	-24188.81638
PM7_Dipole_Debye	3.351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	289.49
PM7_COSMO_Volue_cubic_ang	325.13
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	3.3843366002773227
OPENEYE_Name	8-[[(2~{R})-3,3-dimethyloxiran-2-yl]methyl]-6-hydroxy-7-methoxy-chromen-2-one
SMILES	c1c2c(c(c(c1O)OC)CC3C(O3)(C)C)oc(=O)cc2
Canonical_SMILES	COc1c(O)cc2c(c1C[C@H]1OC1(C)C)oc(=O)cc2
InChI	1/C15H16O5/c1-15(2)11(20-15)7-9-13-8(4-5-12(17)19-13)6-10(16)14(9)18-3/h4-6,11,16H,7H2,1-3H3
InChI_3D	1S/C15H16O5/c1-15(2)11(20-15)7-9-13-8(4-5-12(17)19-13)6-10(16)14(9)18-3/h4-6,11,16H,7H2,1-3H3/t11-/m1/s1
AuxInfo	1/0/N:12,13,14,7,8,1,15,2,3,5,10,9,4,6,11,19,16,20,17,18/E:(1,2)/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s1;s3d5;s2;d7;s8;;s10;s11;s11;;s3s10;d9;s4s9;s10s11;s5;s6s14;s1;s7;s8;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;/rC:.868,-.4978,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8673,3.5138,0;1.2083,4.4539,0;1.8497,5.2211,0;-.3085,5.3267,0;-2.3827,1.3736,0;.8676,2.5138,0;4.3446,1.5014,0;2.6052,1.5109,0;1.854,3.6878,0;-.8653,-.5013,0;-1.5182,1.8762,0;.8677,-.9978,0;2.6012,-1.0032,0;3.9084,-.2548,0;.3748,3.6003,0;2.2333,4.9004,0;2.1704,5.6047,0;1.4661,5.5418,0;-.0591,5.7601,0;-.5579,4.8933,0;-.7419,5.5761,0;-2.1314,.9413,0;-2.634,1.8058,0;-2.8149,1.1223,0;1.3676,2.514,0;.3676,2.5136,0;-.8646,-1.0013,0;
Duplicates	ChEBI183554_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183554_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183554_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183554_s0.sdf