CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI115 (19)

Formula C₁₇H₁₈O₄

MW 286.33

InChIKey TUXCLJQCYVCGDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.1281

PSA 47.92

MR 80.087

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.96981

PM7_Total_Energy_ev -3511.50894

PM7_Electronic_Energy_ev -24463.21048

PM7_Dipole_Debye 4.6604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev 0.038

PM7_COSMO_Area_square_ang 310.76

PM7_COSMO_Volue_cubic_ang 342.52

PM7_Electron_Affinity_ev -0.038

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -4.3205

PM7_Electronigativity_ev 4.3205

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 2.1414156533210966

OPENEYE_Name (3~{R})-3-(2,4-dimethoxyphenyl)chroman-7-ol

SMILES c1cc(cc2c1CC(CO2)c3ccc(cc3OC)OC)O

Canonical_SMILES COc1cc(OC)ccc1[C@@H]1COc2c(C1)ccc(c2)O

InChI 1/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3

InChI_3D 1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:16,17,1,3,4,2,13,5,6,14,7,15,10,11,8,9,12,19,20,21,18/rA:39cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s7;;s8s13s14;;;s9s14;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:.868,-.4978,0;5.8423,-.4769,0;;6.8276,-.3055,0;.868,1.5138,0;6.535,1.4048,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;0,1.0057,0;7.1772,.6315,0;5.5433,1.2413,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.5113,1.736,0;5.2513,2.9485,0;2.6052,1.5109,0;-.8675,1.5031,0;8.1631,.7986,0;4.9044,2.0106,0;.8677,-.9978,0;5.6696,-.9461,0;-.4327,-.2506,0;7.147,-.6901,0;.8678,2.0138,0;6.7098,1.8733,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;8.0426,1.9101,0;8.98,1.5619,0;8.6854,2.2047,0;5.7203,2.7751,0;4.7824,3.122,0;5.4247,3.4175,0;-1.2998,1.2518,0;

Duplicates ChEBI115

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI115.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI115.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI115.sdf

Formula	C₁₇H₁₈O₄
MW	286.33
InChIKey	TUXCLJQCYVCGDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.1281
PSA	47.92
MR	80.087
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.96981
PM7_Total_Energy_ev	-3511.50894
PM7_Electronic_Energy_ev	-24463.21048
PM7_Dipole_Debye	4.6604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	0.038
PM7_COSMO_Area_square_ang	310.76
PM7_COSMO_Volue_cubic_ang	342.52
PM7_Electron_Affinity_ev	-0.038
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-4.3205
PM7_Electronigativity_ev	4.3205
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	2.1414156533210966
OPENEYE_Name	(3~{R})-3-(2,4-dimethoxyphenyl)chroman-7-ol
SMILES	c1cc(cc2c1CC(CO2)c3ccc(cc3OC)OC)O
Canonical_SMILES	COc1cc(OC)ccc1[C@@H]1COc2c(C1)ccc(c2)O
InChI	1/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3
InChI_3D	1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:16,17,1,3,4,2,13,5,6,14,7,15,10,11,8,9,12,19,20,21,18/rA:39cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s3d5;s4d6;s6d8;s7;;s8s13s14;;;s9s14;s10;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;/rC:.868,-.4978,0;5.8423,-.4769,0;;6.8276,-.3055,0;.868,1.5138,0;6.535,1.4048,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;0,1.0057,0;7.1772,.6315,0;5.5433,1.2413,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;8.5113,1.736,0;5.2513,2.9485,0;2.6052,1.5109,0;-.8675,1.5031,0;8.1631,.7986,0;4.9044,2.0106,0;.8677,-.9978,0;5.6696,-.9461,0;-.4327,-.2506,0;7.147,-.6901,0;.8678,2.0138,0;6.7098,1.8733,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;8.0426,1.9101,0;8.98,1.5619,0;8.6854,2.2047,0;5.7203,2.7751,0;4.7824,3.122,0;5.4247,3.4175,0;-1.2998,1.2518,0;
Duplicates	ChEBI115
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI115.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI115.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI115.sdf