CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2245 (506)

Formula C₁₆H₁₆O₃

MW 256.3

InChIKey GDHZZZRERDPSTA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.4725

PSA 49.69

MR 74.092

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.6579

PM7_Total_Energy_ev -3067.18189

PM7_Electronic_Energy_ev -20583.07051

PM7_Dipole_Debye 2.03561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 280.1

PM7_COSMO_Volue_cubic_ang 308.11

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.751

PM7_Global_Hardness_ev 4.3755

PM7_Global_Softness_ev 0.22854530910753057

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.093875

PM7_Electrophilicity_ev 2.269499742886527

OPENEYE_Name (2~{S})-2-(4-hydroxyphenyl)-8-methyl-chroman-7-ol

SMILES c1cc(ccc1C2CCc3ccc(c(c3O2)C)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1CCc2c(O1)c(C)c(cc2)O

InChI 1/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3

InChI_3D 1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:16,1,2,3,13,4,5,6,14,9,7,8,11,12,15,10,18,19,17/E:(2,3)(6,7)/rA:35cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;d8s9;s4d5;s6d9;s8;s13;s7s14;s9;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s18;s19;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;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;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;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;4.5388,5.1521,0;-1.2998,1.2518,0;

Duplicates ChEBI2245

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2245.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2245.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2245.sdf

Formula	C₁₆H₁₆O₃
MW	256.3
InChIKey	GDHZZZRERDPSTA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.4725
PSA	49.69
MR	74.092
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.6579
PM7_Total_Energy_ev	-3067.18189
PM7_Electronic_Energy_ev	-20583.07051
PM7_Dipole_Debye	2.03561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	280.1
PM7_COSMO_Volue_cubic_ang	308.11
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.751
PM7_Global_Hardness_ev	4.3755
PM7_Global_Softness_ev	0.22854530910753057
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.093875
PM7_Electrophilicity_ev	2.269499742886527
OPENEYE_Name	(2~{S})-2-(4-hydroxyphenyl)-8-methyl-chroman-7-ol
SMILES	c1cc(ccc1C2CCc3ccc(c(c3O2)C)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1CCc2c(O1)c(C)c(cc2)O
InChI	1/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3
InChI_3D	1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:16,1,2,3,13,4,5,6,14,9,7,8,11,12,15,10,18,19,17/E:(2,3)(6,7)/rA:35cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;d8s9;s4d5;s6d9;s8;s13;s7s14;s9;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s18;s19;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;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;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;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;4.5388,5.1521,0;-1.2998,1.2518,0;
Duplicates	ChEBI2245
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2245.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2245.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2245.sdf