CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178405 (94537)

Formula C₁₉H₂₂O₆

MW 346.38

InChIKey JPKVJHFTLRHPOD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.5542

PSA 88.38

MR 92.3426

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.61292

PM7_Total_Energy_ev -4401.84853

PM7_Electronic_Energy_ev -35211.69477

PM7_Dipole_Debye 4.90542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -0.149

PM7_COSMO_Area_square_ang 342.13

PM7_COSMO_Volue_cubic_ang 405.11

PM7_Electron_Affinity_ev 0.149

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.3582651240512065

OPENEYE_Name (2~{R},3~{S},4~{S})-5-methoxy-2-(4-methoxyphenyl)-6,8-dimethyl-chromane-3,4,7-triol

SMILES c1cc(ccc1C2C(C(c3c(c(c(c(c3OC)C)O)C)O2)O)O)OC

Canonical_SMILES COc1ccc(cc1)[C@H]1Oc2c(C)c(O)c(c(c2[C@@H]([C@@H]1O)O)OC)C

InChI 1/C19H22O6/c1-9-14(20)10(2)18-13(17(9)24-4)15(21)16(22)19(25-18)11-5-7-12(23-3)8-6-11/h5-8,15-16,19-22H,1-4H3

InChI_3D 1S/C19H22O6/c1-9-14(20)10(2)18-13(17(9)24-4)15(21)16(22)19(25-18)11-5-7-12(23-3)8-6-11/h5-8,15-16,19-22H,1-4H3/t15-,16-,19+/m0/s1

AuxInfo 1/0/N:17,16,18,19,1,2,3,4,8,7,5,10,6,12,14,15,11,9,13,21,22,23,24,25,20/E:(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;s5;s6;s13s14;s7;s8;;;s9s13;s12;s14;s15;s10s18;s11s19;s1;s2;s3;s4;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;-1.5143,-.8772,0;5.8444,4.9393,0;1.7329,-2.7483,0;2.6052,1.5109,0;-.8675,1.5031,0;3.7232,-1.8474,0;5.2002,.2965,0;4.8591,4.7683,0;.8671,-2.2478,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;.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;5.9299,4.4466,0;5.7589,5.4319,0;6.337,5.0248,0;1.9831,-2.3154,0;2.1657,-2.9985,0;1.4826,-3.1811,0;-1.2998,1.2518,0;3.5507,-2.3167,0;5.5207,-.0873,0;

Duplicates ChEBI178405

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178405.sdf

Formula	C₁₉H₂₂O₆
MW	346.38
InChIKey	JPKVJHFTLRHPOD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.5542
PSA	88.38
MR	92.3426
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.61292
PM7_Total_Energy_ev	-4401.84853
PM7_Electronic_Energy_ev	-35211.69477
PM7_Dipole_Debye	4.90542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-0.149
PM7_COSMO_Area_square_ang	342.13
PM7_COSMO_Volue_cubic_ang	405.11
PM7_Electron_Affinity_ev	0.149
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.3582651240512065
OPENEYE_Name	(2~{R},3~{S},4~{S})-5-methoxy-2-(4-methoxyphenyl)-6,8-dimethyl-chromane-3,4,7-triol
SMILES	c1cc(ccc1C2C(C(c3c(c(c(c(c3OC)C)O)C)O2)O)O)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1Oc2c(C)c(O)c(c(c2[C@@H]([C@@H]1O)O)OC)C
InChI	1/C19H22O6/c1-9-14(20)10(2)18-13(17(9)24-4)15(21)16(22)19(25-18)11-5-7-12(23-3)8-6-11/h5-8,15-16,19-22H,1-4H3
InChI_3D	1S/C19H22O6/c1-9-14(20)10(2)18-13(17(9)24-4)15(21)16(22)19(25-18)11-5-7-12(23-3)8-6-11/h5-8,15-16,19-22H,1-4H3/t15-,16-,19+/m0/s1
AuxInfo	1/0/N:17,16,18,19,1,2,3,4,8,7,5,10,6,12,14,15,11,9,13,21,22,23,24,25,20/E:(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s7;s3d4;s6d8;d7s8;s5;s6;s13s14;s7;s8;;;s9s13;s12;s14;s15;s10s18;s11s19;s1;s2;s3;s4;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;-1.5143,-.8772,0;5.8444,4.9393,0;1.7329,-2.7483,0;2.6052,1.5109,0;-.8675,1.5031,0;3.7232,-1.8474,0;5.2002,.2965,0;4.8591,4.7683,0;.8671,-2.2478,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;.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;5.9299,4.4466,0;5.7589,5.4319,0;6.337,5.0248,0;1.9831,-2.3154,0;2.1657,-2.9985,0;1.4826,-3.1811,0;-1.2998,1.2518,0;3.5507,-2.3167,0;5.5207,-.0873,0;
Duplicates	ChEBI178405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178405.sdf