CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197965_s0 (2540871)

Formula C₁₇H₁₈O₆

MW 318.33

InChIKey KVJZTPHJCIMWTR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 2.174

PSA 93.06

MR 83.032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.79619

PM7_Total_Energy_ev -4101.0605

PM7_Electronic_Energy_ev -30363.46523

PM7_Dipole_Debye 5.85135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 311.87

PM7_COSMO_Volue_cubic_ang 376.81

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 2.7852083282785394

OPENEYE_Name (~{E})-5-[(2~{S})-2-(2,5-dihydroxyphenyl)-5-oxo-2~{H}-furan-4-yl]-2-(methoxymethyl)pent-2-enal

SMILES c1cc(c(cc1O)C2C=C(C(=O)O2)CCC=C(C=O)COC)O

Canonical_SMILES COC/C(=CCCC1=C[C@H](OC1=O)c1cc(O)ccc1O)/C=O

InChI 1/C17H18O6/c1-22-10-11(9-18)3-2-4-12-7-16(23-17(12)21)14-8-13(19)5-6-15(14)20/h3,5-9,16,19-20H,2,4,10H2,1H3

InChI_3D 1S/C17H18O6/c1-22-10-11(9-18)3-2-4-12-7-16(23-17(12)21)14-8-13(19)5-6-15(14)20/h3,5-9,16,19-20H,2,4,10H2,1H3/b11-3-/t16-/m0/s1

AuxInfo 1/0/N:14,16,10,15,1,2,7,3,11,17,12,8,5,4,6,13,9,19,21,22,18,23,20/rA:41cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s8;;;w10s11;s4s7;;s8;s10s15;s12;d9;d11;s9s13;s5;s6;s14s17;s1;s2;s3;s7;s10;s11;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;/rC:1.8094,3.5572,0;2.3136,2.6876,0;.3085,2.6869,0;.8127,1.8173,0;.8094,3.5524,0;1.8179,1.8133,0;;-1.0015,0,0;-1.308,.9518,0;-2.768,-2.4247,0;-4.3513,-3.1271,0;-3.7624,-2.3189,0;.3118,.9518,0;-4.979,.4233,0;-1.5903,-.8082,0;-2.1792,-1.6165,0;-4.168,-1.4048,0;-2.2592,1.2604,0;-5.3457,-3.0213,0;-.5007,1.5426,0;.3077,4.4175,0;2.3195,.9482,0;-4.5735,-.4907,0;2.0579,3.991,0;2.8136,2.69,0;-.1915,2.6867,0;.2934,-.4049,0;-2.5653,-2.8818,0;-4.1485,-3.5842,0;.7682,.7476,0;-5.4361,.2206,0;-4.522,.6261,0;-5.1818,.8804,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-2.5833,-1.3221,0;-1.7751,-1.9109,0;-4.625,-1.6076,0;-3.7109,-1.2021,0;-.1923,4.4166,0;2.8195,.9491,0;

Duplicates CHEMBL5197965_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197965_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197965_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197965_s0.sdf

Formula	C₁₇H₁₈O₆
MW	318.33
InChIKey	KVJZTPHJCIMWTR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	2.174
PSA	93.06
MR	83.032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.79619
PM7_Total_Energy_ev	-4101.0605
PM7_Electronic_Energy_ev	-30363.46523
PM7_Dipole_Debye	5.85135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	311.87
PM7_COSMO_Volue_cubic_ang	376.81
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	2.7852083282785394
OPENEYE_Name	(~{E})-5-[(2~{S})-2-(2,5-dihydroxyphenyl)-5-oxo-2~{H}-furan-4-yl]-2-(methoxymethyl)pent-2-enal
SMILES	c1cc(c(cc1O)C2C=C(C(=O)O2)CCC=C(C=O)COC)O
Canonical_SMILES	COC/C(=CCCC1=C[C@H](OC1=O)c1cc(O)ccc1O)/C=O
InChI	1/C17H18O6/c1-22-10-11(9-18)3-2-4-12-7-16(23-17(12)21)14-8-13(19)5-6-15(14)20/h3,5-9,16,19-20H,2,4,10H2,1H3
InChI_3D	1S/C17H18O6/c1-22-10-11(9-18)3-2-4-12-7-16(23-17(12)21)14-8-13(19)5-6-15(14)20/h3,5-9,16,19-20H,2,4,10H2,1H3/b11-3-/t16-/m0/s1
AuxInfo	1/0/N:14,16,10,15,1,2,7,3,11,17,12,8,5,4,6,13,9,19,21,22,18,23,20/rA:41cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s8;;;w10s11;s4s7;;s8;s10s15;s12;d9;d11;s9s13;s5;s6;s14s17;s1;s2;s3;s7;s10;s11;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;/rC:1.8094,3.5572,0;2.3136,2.6876,0;.3085,2.6869,0;.8127,1.8173,0;.8094,3.5524,0;1.8179,1.8133,0;;-1.0015,0,0;-1.308,.9518,0;-2.768,-2.4247,0;-4.3513,-3.1271,0;-3.7624,-2.3189,0;.3118,.9518,0;-4.979,.4233,0;-1.5903,-.8082,0;-2.1792,-1.6165,0;-4.168,-1.4048,0;-2.2592,1.2604,0;-5.3457,-3.0213,0;-.5007,1.5426,0;.3077,4.4175,0;2.3195,.9482,0;-4.5735,-.4907,0;2.0579,3.991,0;2.8136,2.69,0;-.1915,2.6867,0;.2934,-.4049,0;-2.5653,-2.8818,0;-4.1485,-3.5842,0;.7682,.7476,0;-5.4361,.2206,0;-4.522,.6261,0;-5.1818,.8804,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-2.5833,-1.3221,0;-1.7751,-1.9109,0;-4.625,-1.6076,0;-3.7109,-1.2021,0;-.1923,4.4166,0;2.8195,.9491,0;
Duplicates	CHEMBL5197965_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197965_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197965_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197965_s0.sdf