CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2244 (505)

Formula C₁₇H₁₈O₄

MW 286.33

InChIKey XVHKLOFEZNFSRF-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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.4811

PSA 58.92

MR 80.584

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.81556

PM7_Total_Energy_ev -3511.84501

PM7_Electronic_Energy_ev -24542.04505

PM7_Dipole_Debye 3.1305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 308.34

PM7_COSMO_Volue_cubic_ang 338.86

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 8.635

PM7_Global_Hardness_ev 4.3175

PM7_Global_Softness_ev 0.23161551823972207

PM7_Chemical_Potential_ev -4.3535

PM7_Electronigativity_ev 4.3535

PM7_Back_Donation_Energy_ev -1.079375

PM7_Electrophilicity_ev 2.1949000868558195

OPENEYE_Name (2~{S})-2-(3-hydroxy-4-methoxy-phenyl)-8-methyl-chroman-7-ol

SMILES c1cc(c(cc1C2CCc3ccc(c(c3O2)C)O)O)OC

Canonical_SMILES COc1ccc(cc1O)[C@@H]1CCc2c(O1)c(C)c(cc2)O

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

InChI_3D 1S/C17H18O4/c1-10-13(18)6-3-11-4-7-15(21-17(10)11)12-5-8-16(20-2)14(19)9-12/h3,5-6,8-9,15,18-19H,4,7H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:16,17,2,13,1,4,14,3,5,8,7,6,10,12,15,11,9,19,20,21,18/rA:39cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;;d7s8;s4d8;s3;s5d11;s7;s13;s6s14;s8;;s9s15;s10;s12;s11s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:3.1823,2.7109,0;.868,-.4978,0;3.5228,3.6512,0;;4.8121,2.1155,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;4.2092,5.5297,0;2.6052,1.5109,0;-.8675,1.5031,0;6.1476,3.23,0;4.8533,4.7648,0;2.6898,2.6247,0;.8677,-.9978,0;3.2013,4.0341,0;-.4327,-.2506,0;5.1319,1.7311,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;3.8267,5.2077,0;4.5917,5.8518,0;3.8872,5.9122,0;-1.2998,1.2518,0;6.3192,3.6996,0;

Duplicates ChEBI2244

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2244.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2244.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2244.sdf

Formula	C₁₇H₁₈O₄
MW	286.33
InChIKey	XVHKLOFEZNFSRF-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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.4811
PSA	58.92
MR	80.584
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.81556
PM7_Total_Energy_ev	-3511.84501
PM7_Electronic_Energy_ev	-24542.04505
PM7_Dipole_Debye	3.1305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	308.34
PM7_COSMO_Volue_cubic_ang	338.86
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	8.635
PM7_Global_Hardness_ev	4.3175
PM7_Global_Softness_ev	0.23161551823972207
PM7_Chemical_Potential_ev	-4.3535
PM7_Electronigativity_ev	4.3535
PM7_Back_Donation_Energy_ev	-1.079375
PM7_Electrophilicity_ev	2.1949000868558195
OPENEYE_Name	(2~{S})-2-(3-hydroxy-4-methoxy-phenyl)-8-methyl-chroman-7-ol
SMILES	c1cc(c(cc1C2CCc3ccc(c(c3O2)C)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)[C@@H]1CCc2c(O1)c(C)c(cc2)O
InChI	1/C17H18O4/c1-10-13(18)6-3-11-4-7-15(21-17(10)11)12-5-8-16(20-2)14(19)9-12/h3,5-6,8-9,15,18-19H,4,7H2,1-2H3
InChI_3D	1S/C17H18O4/c1-10-13(18)6-3-11-4-7-15(21-17(10)11)12-5-8-16(20-2)14(19)9-12/h3,5-6,8-9,15,18-19H,4,7H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:16,17,2,13,1,4,14,3,5,8,7,6,10,12,15,11,9,19,20,21,18/rA:39cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;;d7s8;s4d8;s3;s5d11;s7;s13;s6s14;s8;;s9s15;s10;s12;s11s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;/rC:3.1823,2.7109,0;.868,-.4978,0;3.5228,3.6512,0;;4.8121,2.1155,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;4.2092,5.5297,0;2.6052,1.5109,0;-.8675,1.5031,0;6.1476,3.23,0;4.8533,4.7648,0;2.6898,2.6247,0;.8677,-.9978,0;3.2013,4.0341,0;-.4327,-.2506,0;5.1319,1.7311,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;3.8267,5.2077,0;4.5917,5.8518,0;3.8872,5.9122,0;-1.2998,1.2518,0;6.3192,3.6996,0;
Duplicates	ChEBI2244
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2244.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2244.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2244.sdf