CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183574_s0 (98380)

Formula C₁₅H₁₆O₅

MW 276.29

InChIKey XIKQYAHMPAXNBL-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 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.4939

PSA 72.2

MR 73.3408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.49937

PM7_Total_Energy_ev -3532.89535

PM7_Electronic_Energy_ev -24151.50643

PM7_Dipole_Debye 5.34121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 290.3

PM7_COSMO_Volue_cubic_ang 324

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 3.038040591623665

OPENEYE_Name 8-[[(2~{R},3~{S})-3-(hydroxymethyl)-3-methyl-oxiran-2-yl]methyl]-7-methoxy-chromen-2-one

SMILES c1cc(c(c2c1ccc(=O)o2)CC3C(O3)(C)CO)OC

Canonical_SMILES OC[C@]1(C)O[C@@H]1Cc1c(OC)ccc2c1oc(=O)cc2

InChI 1/C15H16O5/c1-15(8-16)12(20-15)7-10-11(18-2)5-3-9-4-6-13(17)19-14(9)10/h3-6,12,16H,7-8H2,1-2H3

InChI_3D 1S/C15H16O5/c1-15(8-16)12(20-15)7-10-11(18-2)5-3-9-4-6-13(17)19-14(9)10/h3-6,12,16H,7-8H2,1-2H3/t12-,15+/m1/s1

AuxInfo 1/0/N:12,13,1,7,2,8,14,15,3,4,6,10,9,5,11,19,16,20,17,18/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;s10;s11;;s4s10;s11;d9;s5s9;s10s11;s15;s6s13;s1;s2;s7;s8;s10;s12;s12;s12;s13;s13;s13;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;1.8676,2.5142,0;2.0406,3.4991,0;2.5393,4.3658,0;-1.732,1.0005,0;.8676,2.5138,0;.3955,4.0959,0;4.3446,1.5014,0;2.6052,1.5109,0;2.8092,2.8565,0;-.5446,4.4369,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.9545,2.0217,0;2.9727,4.1164,0;2.106,4.6152,0;2.7887,4.7992,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.8675,3.0138,0;.3676,2.5136,0;.566,4.5659,0;.225,3.6258,0;-.6319,4.9292,0;

Duplicates ChEBI183574_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183574_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183574_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183574_s0.sdf

Formula	C₁₅H₁₆O₅
MW	276.29
InChIKey	XIKQYAHMPAXNBL-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	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.4939
PSA	72.2
MR	73.3408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.49937
PM7_Total_Energy_ev	-3532.89535
PM7_Electronic_Energy_ev	-24151.50643
PM7_Dipole_Debye	5.34121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	290.3
PM7_COSMO_Volue_cubic_ang	324
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	3.038040591623665
OPENEYE_Name	8-[[(2~{R},3~{S})-3-(hydroxymethyl)-3-methyl-oxiran-2-yl]methyl]-7-methoxy-chromen-2-one
SMILES	c1cc(c(c2c1ccc(=O)o2)CC3C(O3)(C)CO)OC
Canonical_SMILES	OC[C@]1(C)O[C@@H]1Cc1c(OC)ccc2c1oc(=O)cc2
InChI	1/C15H16O5/c1-15(8-16)12(20-15)7-10-11(18-2)5-3-9-4-6-13(17)19-14(9)10/h3-6,12,16H,7-8H2,1-2H3
InChI_3D	1S/C15H16O5/c1-15(8-16)12(20-15)7-10-11(18-2)5-3-9-4-6-13(17)19-14(9)10/h3-6,12,16H,7-8H2,1-2H3/t12-,15+/m1/s1
AuxInfo	1/0/N:12,13,1,7,2,8,14,15,3,4,6,10,9,5,11,19,16,20,17,18/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;s10;s11;;s4s10;s11;d9;s5s9;s10s11;s15;s6s13;s1;s2;s7;s8;s10;s12;s12;s12;s13;s13;s13;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;1.8676,2.5142,0;2.0406,3.4991,0;2.5393,4.3658,0;-1.732,1.0005,0;.8676,2.5138,0;.3955,4.0959,0;4.3446,1.5014,0;2.6052,1.5109,0;2.8092,2.8565,0;-.5446,4.4369,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.9545,2.0217,0;2.9727,4.1164,0;2.106,4.6152,0;2.7887,4.7992,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.8675,3.0138,0;.3676,2.5136,0;.566,4.5659,0;.225,3.6258,0;-.6319,4.9292,0;
Duplicates	ChEBI183574_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183574_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183574_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183574_s0.sdf