CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187633 (102045)

Formula C₂₀H₂₄O₆

MW 360.41

InChIKey RCABCWRSNHSFDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.5486

PSA 55.38

MR 96.34

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.51213

PM7_Total_Energy_ev -4549.9316

PM7_Electronic_Energy_ev -36898.72931

PM7_Dipole_Debye 3.11615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev 0.043

PM7_COSMO_Area_square_ang 370.37

PM7_COSMO_Volue_cubic_ang 436.54

PM7_Electron_Affinity_ev -0.043

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -4.242

PM7_Electronigativity_ev 4.242

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 2.0997157526254377

OPENEYE_Name (2~{R},3~{S},4~{S})-2-(3,4-dimethoxyphenyl)-3,4,7-trimethoxy-chromane

SMILES c1cc(c(cc1C2C(C(c3ccc(cc3O2)OC)OC)OC)OC)OC

Canonical_SMILES COc1ccc2c(c1)O[C@@H]([C@H]([C@H]2OC)OC)c1ccc(c(c1)OC)OC

InChI 1/C20H24O6/c1-21-13-7-8-14-16(11-13)26-18(20(25-5)19(14)24-4)12-6-9-15(22-2)17(10-12)23-3/h6-11,18-20H,1-5H3

InChI_3D 1S/C20H24O6/c1-21-13-7-8-14-16(11-13)26-18(20(25-5)19(14)24-4)12-6-9-15(22-2)17(10-12)23-3/h6-11,18-20H,1-5H3/t18-,19+,20-/m1/s1

AuxInfo 1/0/N:16,17,18,19,20,1,4,2,3,5,6,7,10,8,11,9,12,13,14,15,22,23,24,25,26,21/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s7;s8;s13s14;;;;;;s9s13;s10s16;s11s17;s12s18;s14s19;s15s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:3.1823,2.7109,0;.868,-.4978,0;3.5228,3.6512,0;;4.8121,2.1155,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8705,2.5031,0;5.8378,4.9401,0;6.7895,2.4632,0;4.3635,-2.6154,0;6.1854,.4679,0;2.6052,1.5109,0;-.8675,1.5031,0;4.8533,4.7648,0;6.1476,3.23,0;3.7232,-1.8474,0;5.2002,.2965,0;2.6898,2.6247,0;.8677,-.9978,0;3.2013,4.0341,0;-.4327,-.2506,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;5.9255,4.4479,0;6.3301,5.0278,0;5.7501,5.4324,0;6.406,2.1422,0;7.1729,2.7841,0;7.1104,2.0797,0;3.9795,-2.9356,0;4.7476,-2.2953,0;4.6837,-2.9995,0;6.0996,.9605,0;6.2711,-.0247,0;6.678,.5537,0;

Duplicates ChEBI187633

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187633.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187633.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187633.sdf

Formula	C₂₀H₂₄O₆
MW	360.41
InChIKey	RCABCWRSNHSFDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.5486
PSA	55.38
MR	96.34
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.51213
PM7_Total_Energy_ev	-4549.9316
PM7_Electronic_Energy_ev	-36898.72931
PM7_Dipole_Debye	3.11615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	0.043
PM7_COSMO_Area_square_ang	370.37
PM7_COSMO_Volue_cubic_ang	436.54
PM7_Electron_Affinity_ev	-0.043
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-4.242
PM7_Electronigativity_ev	4.242
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	2.0997157526254377
OPENEYE_Name	(2~{R},3~{S},4~{S})-2-(3,4-dimethoxyphenyl)-3,4,7-trimethoxy-chromane
SMILES	c1cc(c(cc1C2C(C(c3ccc(cc3O2)OC)OC)OC)OC)OC
Canonical_SMILES	COc1ccc2c(c1)O[C@@H]([C@H]([C@H]2OC)OC)c1ccc(c(c1)OC)OC
InChI	1/C20H24O6/c1-21-13-7-8-14-16(11-13)26-18(20(25-5)19(14)24-4)12-6-9-15(22-2)17(10-12)23-3/h6-11,18-20H,1-5H3
InChI_3D	1S/C20H24O6/c1-21-13-7-8-14-16(11-13)26-18(20(25-5)19(14)24-4)12-6-9-15(22-2)17(10-12)23-3/h6-11,18-20H,1-5H3/t18-,19+,20-/m1/s1
AuxInfo	1/0/N:16,17,18,19,20,1,4,2,3,5,6,7,10,8,11,9,12,13,14,15,22,23,24,25,26,21/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;s7;s8;s13s14;;;;;;s9s13;s10s16;s11s17;s12s18;s14s19;s15s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:3.1823,2.7109,0;.868,-.4978,0;3.5228,3.6512,0;;4.8121,2.1155,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8705,2.5031,0;5.8378,4.9401,0;6.7895,2.4632,0;4.3635,-2.6154,0;6.1854,.4679,0;2.6052,1.5109,0;-.8675,1.5031,0;4.8533,4.7648,0;6.1476,3.23,0;3.7232,-1.8474,0;5.2002,.2965,0;2.6898,2.6247,0;.8677,-.9978,0;3.2013,4.0341,0;-.4327,-.2506,0;5.1319,1.7311,0;.8678,2.0138,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;5.9255,4.4479,0;6.3301,5.0278,0;5.7501,5.4324,0;6.406,2.1422,0;7.1729,2.7841,0;7.1104,2.0797,0;3.9795,-2.9356,0;4.7476,-2.2953,0;4.6837,-2.9995,0;6.0996,.9605,0;6.2711,-.0247,0;6.678,.5537,0;
Duplicates	ChEBI187633
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187633.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187633.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187633.sdf