CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189526 (103734)

Formula C₁₉H₁₈O₆

MW 342.35

InChIKey BXTNNJIQILYHJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.8773

PSA 85.22

MR 90.3495

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.70746

PM7_Total_Energy_ev -4348.05903

PM7_Electronic_Energy_ev -32020.63568

PM7_Dipole_Debye 1.85085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 337.1

PM7_COSMO_Volue_cubic_ang 380.6

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 2.7843240651965484

OPENEYE_Name (3~{R})-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethyl-chroman-4-one

SMILES c1cc2c(cc1CC3C(=O)c4c(c(c(c(c4O)C)O)C)OC3)OCO2

Canonical_SMILES O=C1[C@@H](COc2c1c(O)c(C)c(c2C)O)Cc1ccc2c(c1)OCO2

InChI 1/C19H18O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6,12,20-21H,5,7-8H2,1-2H3

InChI_3D 1S/C19H18O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6,12,20-21H,5,7-8H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:18,17,1,2,19,3,14,15,7,6,5,16,8,9,4,12,11,13,10,25,24,20,21,22,23/rA:43cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;s2;s3d8;d4s6;s4d7;d6s7;s4;;;s13s14;s6;s7;s5s16;d13;s10s14;s8s15;s9s15;s11;s12;s1;s2;s3;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s25;/rC:5.3983,-2.7698,0;5.7434,-3.7144,0;3.764,-3.3561,0;1.736,-.0012,0;4.4085,-2.5907,0;.868,1.5138,0;;5.0891,-4.4781,0;4.0981,-4.2987,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3175,-5.9134,0;3.4761,-.0036,0;.8676,2.5138,0;-1.5143,-.8772,0;4.0695,-1.6499,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2245,-5.476,0;3.6211,-5.1857,0;.8675,-1.4978,0;-.8675,1.5031,0;5.7203,-2.3873,0;6.2354,-3.8035,0;3.272,-3.2668,0;3.6497,1.4728,0;3.9696,.9156,0;4.5805,-6.3386,0;3.9221,-6.2195,0;3.9687,.0821,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;3.5991,-1.8195,0;4.5399,-1.4804,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI189526

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189526.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189526.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189526.sdf

Formula	C₁₉H₁₈O₆
MW	342.35
InChIKey	BXTNNJIQILYHJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.8773
PSA	85.22
MR	90.3495
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.70746
PM7_Total_Energy_ev	-4348.05903
PM7_Electronic_Energy_ev	-32020.63568
PM7_Dipole_Debye	1.85085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	337.1
PM7_COSMO_Volue_cubic_ang	380.6
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	2.7843240651965484
OPENEYE_Name	(3~{R})-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethyl-chroman-4-one
SMILES	c1cc2c(cc1CC3C(=O)c4c(c(c(c(c4O)C)O)C)OC3)OCO2
Canonical_SMILES	O=C1[C@@H](COc2c1c(O)c(C)c(c2C)O)Cc1ccc2c(c1)OCO2
InChI	1/C19H18O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6,12,20-21H,5,7-8H2,1-2H3
InChI_3D	1S/C19H18O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6,12,20-21H,5,7-8H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:18,17,1,2,19,3,14,15,7,6,5,16,8,9,4,12,11,13,10,25,24,20,21,22,23/rA:43cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;s2;s3d8;d4s6;s4d7;d6s7;s4;;;s13s14;s6;s7;s5s16;d13;s10s14;s8s15;s9s15;s11;s12;s1;s2;s3;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s25;/rC:5.3983,-2.7698,0;5.7434,-3.7144,0;3.764,-3.3561,0;1.736,-.0012,0;4.4085,-2.5907,0;.868,1.5138,0;;5.0891,-4.4781,0;4.0981,-4.2987,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3175,-5.9134,0;3.4761,-.0036,0;.8676,2.5138,0;-1.5143,-.8772,0;4.0695,-1.6499,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2245,-5.476,0;3.6211,-5.1857,0;.8675,-1.4978,0;-.8675,1.5031,0;5.7203,-2.3873,0;6.2354,-3.8035,0;3.272,-3.2668,0;3.6497,1.4728,0;3.9696,.9156,0;4.5805,-6.3386,0;3.9221,-6.2195,0;3.9687,.0821,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;3.5991,-1.8195,0;4.5399,-1.4804,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI189526
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189526.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189526.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189526.sdf