CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186990 (101451)

Formula C₁₈H₁₆O₅

MW 312.32

InChIKey LSODPLCBFFZIHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.2282

PSA 72.83

MR 84.37

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.9754

PM7_Total_Energy_ev -3902.27875

PM7_Electronic_Energy_ev -28296.40016

PM7_Dipole_Debye 2.51711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 317.1

PM7_COSMO_Volue_cubic_ang 359.63

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 3.0678748567499428

OPENEYE_Name (2~{S})-7-hydroxy-5-methoxy-6-methyl-4-oxo-2-phenyl-chromane-8-carbaldehyde

SMILES c1ccc(cc1)C2CC(=O)c3c(c(c(c(c3OC)C)O)C=O)O2

Canonical_SMILES O=Cc1c2O[C@@H](CC(=O)c2c(c(c1O)C)OC)c1ccccc1

InChI 1/C18H16O5/c1-10-16(21)12(9-19)18-15(17(10)22-2)13(20)8-14(23-18)11-6-4-3-5-7-11/h3-7,9,14,21H,8H2,1-2H3

InChI_3D 1S/C18H16O5/c1-10-16(21)12(9-19)18-15(17(10)22-2)13(20)8-14(23-18)11-6-4-3-5-7-11/h3-7,9,14,21H,8H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,15,14,9,8,7,13,16,6,12,11,10,20,19,22,23,21/E:(4,5)(6,7)/rA:39cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s6;s7;s13;s8s15;s9;;d13;d14;s10s16;s12;s11s18;s1;s2;s3;s4;s5;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s22;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;1.736,-.0012,0;.868,1.5138,0;3.8219,1.9422,0;;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8676,2.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.5143,-.8772,0;.0012,-1.9973,0;2.5998,-1.5032,0;1.7335,3.0141,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.4345,2.7636,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.251,-2.4305,0;-.2486,-1.5642,0;-.4319,-2.2471,0;-1.2998,1.2518,0;

Duplicates ChEBI186990

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186990.sdf

Formula	C₁₈H₁₆O₅
MW	312.32
InChIKey	LSODPLCBFFZIHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.2282
PSA	72.83
MR	84.37
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.9754
PM7_Total_Energy_ev	-3902.27875
PM7_Electronic_Energy_ev	-28296.40016
PM7_Dipole_Debye	2.51711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	317.1
PM7_COSMO_Volue_cubic_ang	359.63
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	3.0678748567499428
OPENEYE_Name	(2~{S})-7-hydroxy-5-methoxy-6-methyl-4-oxo-2-phenyl-chromane-8-carbaldehyde
SMILES	c1ccc(cc1)C2CC(=O)c3c(c(c(c(c3OC)C)O)C=O)O2
Canonical_SMILES	O=Cc1c2O[C@@H](CC(=O)c2c(c(c1O)C)OC)c1ccccc1
InChI	1/C18H16O5/c1-10-16(21)12(9-19)18-15(17(10)22-2)13(20)8-14(23-18)11-6-4-3-5-7-11/h3-7,9,14,21H,8H2,1-2H3
InChI_3D	1S/C18H16O5/c1-10-16(21)12(9-19)18-15(17(10)22-2)13(20)8-14(23-18)11-6-4-3-5-7-11/h3-7,9,14,21H,8H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,15,14,9,8,7,13,16,6,12,11,10,20,19,22,23,21/E:(4,5)(6,7)/rA:39cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s6;s7;s13;s8s15;s9;;d13;d14;s10s16;s12;s11s18;s1;s2;s3;s4;s5;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s22;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;1.736,-.0012,0;.868,1.5138,0;3.8219,1.9422,0;;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;.8676,2.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.5143,-.8772,0;.0012,-1.9973,0;2.5998,-1.5032,0;1.7335,3.0141,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.4345,2.7636,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.251,-2.4305,0;-.2486,-1.5642,0;-.4319,-2.2471,0;-1.2998,1.2518,0;
Duplicates	ChEBI186990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186990.sdf