CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185728 (100325)

Formula C₁₇H₁₈O₅

MW 302.33

InChIKey NMMYBAVYBMEWOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.1813

PSA 68.15

MR 82.11

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.64588

PM7_Total_Energy_ev -3806.8206

PM7_Electronic_Energy_ev -26641.97666

PM7_Dipole_Debye 1.11325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 322.41

PM7_COSMO_Volue_cubic_ang 346.55

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.2205

PM7_Electronigativity_ev 4.2205

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.078242941313732

OPENEYE_Name (2~{S})-2-(3,4-dimethoxyphenyl)chromane-5,7-diol

SMILES c1cc(c(cc1C2CCc3c(cc(cc3O)O)O2)OC)OC

Canonical_SMILES COc1ccc(cc1OC)[C@@H]1CCc2c(O1)cc(cc2O)O

InChI 1/C17H18O5/c1-20-15-5-3-10(7-17(15)21-2)14-6-4-12-13(19)8-11(18)9-16(12)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3

InChI_3D 1S/C17H18O5/c1-20-15-5-3-10(7-17(15)21-2)14-6-4-12-13(19)8-11(18)9-16(12)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:16,17,1,13,2,14,3,5,4,6,11,7,12,15,9,8,10,19,20,21,22,18/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s13;s6s14;;;s8s15;s11;s12;s9s16;s10s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:3.1823,2.7109,0;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;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.2092,5.5297,0;6.4908,4.1693,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8533,4.7648,0;6.1476,3.23,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.8267,5.2077,0;4.5917,5.8518,0;3.8872,5.9122,0;6.0212,4.3408,0;6.9604,3.9977,0;6.6624,4.6389,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI185728

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185728.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185728.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185728.sdf

Formula	C₁₇H₁₈O₅
MW	302.33
InChIKey	NMMYBAVYBMEWOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.1813
PSA	68.15
MR	82.11
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.64588
PM7_Total_Energy_ev	-3806.8206
PM7_Electronic_Energy_ev	-26641.97666
PM7_Dipole_Debye	1.11325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	322.41
PM7_COSMO_Volue_cubic_ang	346.55
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.2205
PM7_Electronigativity_ev	4.2205
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.078242941313732
OPENEYE_Name	(2~{S})-2-(3,4-dimethoxyphenyl)chromane-5,7-diol
SMILES	c1cc(c(cc1C2CCc3c(cc(cc3O)O)O2)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)[C@@H]1CCc2c(O1)cc(cc2O)O
InChI	1/C17H18O5/c1-20-15-5-3-10(7-17(15)21-2)14-6-4-12-13(19)8-11(18)9-16(12)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3
InChI_3D	1S/C17H18O5/c1-20-15-5-3-10(7-17(15)21-2)14-6-4-12-13(19)8-11(18)9-16(12)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:16,17,1,13,2,14,3,5,4,6,11,7,12,15,9,8,10,19,20,21,22,18/rA:40cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;s13;s6s14;;;s8s15;s11;s12;s9s16;s10s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:3.1823,2.7109,0;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;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.2092,5.5297,0;6.4908,4.1693,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8533,4.7648,0;6.1476,3.23,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.8267,5.2077,0;4.5917,5.8518,0;3.8872,5.9122,0;6.0212,4.3408,0;6.9604,3.9977,0;6.6624,4.6389,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI185728
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185728.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185728.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185728.sdf