CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193462_s0 (106801)

Formula C₁₉H₁₆O₆

MW 340.33

InChIKey GADKVHCGHFDOPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.4765

PSA 78.13

MR 89.4193

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.302

PM7_Total_Energy_ev -4319.0027

PM7_Electronic_Energy_ev -31113.46862

PM7_Dipole_Debye 6.08427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 336.88

PM7_COSMO_Volue_cubic_ang 381.51

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 3.033592462311558

OPENEYE_Name (3~{R})-1-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-methoxybenzofuran-5-yl)propan-1-one

SMILES c1cc2c(cc1C(=O)CC(c3ccc4c(c3OC)cco4)O)OCO2

Canonical_SMILES COc1c(ccc2c1cco2)[C@@H](CC(=O)c1ccc2c(c1)OCO2)O

InChI 1/C19H16O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-8,15,21H,9-10H2,1H3

InChI_3D 1S/C19H16O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-8,15,21H,9-10H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:17,1,2,4,3,5,7,6,18,16,9,10,8,15,19,11,12,13,14,20,24,25,21,22,23/rA:41cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d2;d1;;;d5;s5;s1d6;s2;s3d8;s4;s6d12;s8d10;s9;;;s15;s10s18;d15;s7s11;s12s16;s13s16;s19;s14s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s17;s18;s18;s19;s24;/rC:;-4.3366,-.5135,0;-5.2105,-.0158,0;.868,.5079,0;-4.5417,2.4785,0;.868,-1.5037,0;-5.5433,2.5839,0;-4.3324,1.4934,0;0,-1.0058,0;-3.4655,-.0107,0;-5.2045,.9899,0;1.736,0,0;1.736,-1.0071,0;-3.4683,.99,0;-.8653,-1.507,0;3.2858,-.5036,0;-2.6015,2.4895,0;-1.732,-1.0082,0;-2.5988,-.5094,0;-.8639,-2.507,0;-5.9528,1.6639,0;2.6938,.311,0;2.6938,-1.3184,0;-3.0976,-1.3762,0;-2.602,1.4895,0;-.4337,.2487,0;-4.3351,-1.0135,0;-5.6435,-.2658,0;.868,1.0079,0;-4.2071,2.8501,0;.8677,-2.0037,0;-5.7933,3.0169,0;3.6573,-.169,0;3.6574,-.8382,0;-3.1015,2.4897,0;-2.1015,2.4892,0;-2.6012,2.9895,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.3494,-.0761,0;-2.847,-1.8088,0;

Duplicates ChEBI193462_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193462_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193462_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193462_s0.sdf

Formula	C₁₉H₁₆O₆
MW	340.33
InChIKey	GADKVHCGHFDOPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.4765
PSA	78.13
MR	89.4193
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.302
PM7_Total_Energy_ev	-4319.0027
PM7_Electronic_Energy_ev	-31113.46862
PM7_Dipole_Debye	6.08427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	336.88
PM7_COSMO_Volue_cubic_ang	381.51
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	3.033592462311558
OPENEYE_Name	(3~{R})-1-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-methoxybenzofuran-5-yl)propan-1-one
SMILES	c1cc2c(cc1C(=O)CC(c3ccc4c(c3OC)cco4)O)OCO2
Canonical_SMILES	COc1c(ccc2c1cco2)[C@@H](CC(=O)c1ccc2c(c1)OCO2)O
InChI	1/C19H16O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-8,15,21H,9-10H2,1H3
InChI_3D	1S/C19H16O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-8,15,21H,9-10H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:17,1,2,4,3,5,7,6,18,16,9,10,8,15,19,11,12,13,14,20,24,25,21,22,23/rA:41cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d2;d1;;;d5;s5;s1d6;s2;s3d8;s4;s6d12;s8d10;s9;;;s15;s10s18;d15;s7s11;s12s16;s13s16;s19;s14s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s17;s18;s18;s19;s24;/rC:;-4.3366,-.5135,0;-5.2105,-.0158,0;.868,.5079,0;-4.5417,2.4785,0;.868,-1.5037,0;-5.5433,2.5839,0;-4.3324,1.4934,0;0,-1.0058,0;-3.4655,-.0107,0;-5.2045,.9899,0;1.736,0,0;1.736,-1.0071,0;-3.4683,.99,0;-.8653,-1.507,0;3.2858,-.5036,0;-2.6015,2.4895,0;-1.732,-1.0082,0;-2.5988,-.5094,0;-.8639,-2.507,0;-5.9528,1.6639,0;2.6938,.311,0;2.6938,-1.3184,0;-3.0976,-1.3762,0;-2.602,1.4895,0;-.4337,.2487,0;-4.3351,-1.0135,0;-5.6435,-.2658,0;.868,1.0079,0;-4.2071,2.8501,0;.8677,-2.0037,0;-5.7933,3.0169,0;3.6573,-.169,0;3.6574,-.8382,0;-3.1015,2.4897,0;-2.1015,2.4892,0;-2.6012,2.9895,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.3494,-.0761,0;-2.847,-1.8088,0;
Duplicates	ChEBI193462_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193462_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193462_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193462_s0.sdf