CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181492_s0 (97024)

Formula C₁₅H₁₆O₅

MW 276.29

InChIKey DKEANOQWICTXTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.772

PSA 79.9

MR 75.0196

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.55802

PM7_Total_Energy_ev -3533.45801

PM7_Electronic_Energy_ev -24707.42936

PM7_Dipole_Debye 8.64486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 280.07

PM7_COSMO_Volue_cubic_ang 330.06

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -5.34

PM7_Electronigativity_ev 5.34

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 3.404441260744986

OPENEYE_Name 8-[(1~{S},2~{S})-1,2-dihydroxy-3-methyl-but-3-enyl]-7-methoxy-chromen-2-one

SMILES c1cc(c(c2c1ccc(=O)o2)C(C(C(=C)C)O)O)OC

Canonical_SMILES COc1ccc2c(c1[C@@H]([C@H](C(=C)C)O)O)oc(=O)cc2

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

InChI_3D 1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3/t13-,14-/m0/s1

AuxInfo 1/0/N:10,12,13,1,7,2,8,11,3,6,9,4,15,14,5,16,19,18,20,17/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;d10;s11;;s4;s11s14;d9;s5s9;s14;s15;s6s13;s1;s2;s7;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;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;1.7328,5.0141,0;.8669,4.5138,0;.0007,5.0135,0;-1.732,1.0005,0;.8676,2.5138,0;.8673,3.5138,0;4.3446,1.5014,0;2.6052,1.5109,0;-.1324,2.5134,0;1.8673,3.5142,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1659,4.7643,0;1.7326,5.5141,0;.2506,5.4466,0;-.2491,4.5804,0;-.4324,5.2633,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3676,2.514,0;.3673,3.5136,0;-.3825,2.9464,0;2.1174,3.0812,0;

Duplicates ChEBI181492_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181492_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181492_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181492_s0.sdf

Formula	C₁₅H₁₆O₅
MW	276.29
InChIKey	DKEANOQWICTXTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.772
PSA	79.9
MR	75.0196
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.55802
PM7_Total_Energy_ev	-3533.45801
PM7_Electronic_Energy_ev	-24707.42936
PM7_Dipole_Debye	8.64486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	280.07
PM7_COSMO_Volue_cubic_ang	330.06
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-5.34
PM7_Electronigativity_ev	5.34
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	3.404441260744986
OPENEYE_Name	8-[(1~{S},2~{S})-1,2-dihydroxy-3-methyl-but-3-enyl]-7-methoxy-chromen-2-one
SMILES	c1cc(c(c2c1ccc(=O)o2)C(C(C(=C)C)O)O)OC
Canonical_SMILES	COc1ccc2c(c1[C@@H]([C@H](C(=C)C)O)O)oc(=O)cc2
InChI	1/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3
InChI_3D	1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3/t13-,14-/m0/s1
AuxInfo	1/0/N:10,12,13,1,7,2,8,11,3,6,9,4,15,14,5,16,19,18,20,17/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;d7;s8;;d10;s11;;s4;s11s14;d9;s5s9;s14;s15;s6s13;s1;s2;s7;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;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;1.7328,5.0141,0;.8669,4.5138,0;.0007,5.0135,0;-1.732,1.0005,0;.8676,2.5138,0;.8673,3.5138,0;4.3446,1.5014,0;2.6052,1.5109,0;-.1324,2.5134,0;1.8673,3.5142,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;2.1659,4.7643,0;1.7326,5.5141,0;.2506,5.4466,0;-.2491,4.5804,0;-.4324,5.2633,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3676,2.514,0;.3673,3.5136,0;-.3825,2.9464,0;2.1174,3.0812,0;
Duplicates	ChEBI181492_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181492_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181492_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181492_s0.sdf