CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31035_s0 (9071)

Formula C₁₅H₁₆O₃

MW 244.29

InChIKey ODPHPWGPPAECAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.548

PSA 60.69

MR 70.5998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.22343

PM7_Total_Energy_ev -2944.29146

PM7_Electronic_Energy_ev -19569.59736

PM7_Dipole_Debye 1.62371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 264.45

PM7_COSMO_Volue_cubic_ang 306.73

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 9.039

PM7_Global_Hardness_ev 4.5195

PM7_Global_Softness_ev 0.22126341409447947

PM7_Chemical_Potential_ev -4.4455

PM7_Electronigativity_ev 4.4455

PM7_Back_Donation_Energy_ev -1.129875

PM7_Electrophilicity_ev 2.1863558192277908

OPENEYE_Name 4-[(2~{S})-2-hydroxy-2-(4-hydroxyphenyl)propyl]phenol

SMILES c1cc(ccc1CC(c2ccc(cc2)O)(C)O)O

Canonical_SMILES Oc1ccc(cc1)C[C@@](c1ccc(cc1)O)(O)C

InChI 1/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3

InChI_3D 1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,14,9,10,11,12,15,16,17,18/E:(2,3)(4,5)(6,7)(8,9)/rA:34cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10s13s14;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-4.2475,0;-.8675,-4.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.2527,0;-.8675,-5.2527,0;;0,-3.75,0;0,2.0104,0;0,-5.7604,0;-1,-2,0;0,-1,0;0,-2,0;0,3.0104,0;0,-6.7604,0;1,-2,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.9969,0;-1.3001,-3.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.5014,0;-1.3012,-5.5014,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;.433,-7.0104,0;1.25,-1.567,0;

Duplicates ChEBI31035_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31035_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31035_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31035_s0.sdf

Formula	C₁₅H₁₆O₃
MW	244.29
InChIKey	ODPHPWGPPAECAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.548
PSA	60.69
MR	70.5998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.22343
PM7_Total_Energy_ev	-2944.29146
PM7_Electronic_Energy_ev	-19569.59736
PM7_Dipole_Debye	1.62371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	264.45
PM7_COSMO_Volue_cubic_ang	306.73
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	9.039
PM7_Global_Hardness_ev	4.5195
PM7_Global_Softness_ev	0.22126341409447947
PM7_Chemical_Potential_ev	-4.4455
PM7_Electronigativity_ev	4.4455
PM7_Back_Donation_Energy_ev	-1.129875
PM7_Electrophilicity_ev	2.1863558192277908
OPENEYE_Name	4-[(2~{S})-2-hydroxy-2-(4-hydroxyphenyl)propyl]phenol
SMILES	c1cc(ccc1CC(c2ccc(cc2)O)(C)O)O
Canonical_SMILES	Oc1ccc(cc1)C[C@@](c1ccc(cc1)O)(O)C
InChI	1/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3
InChI_3D	1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,14,9,10,11,12,15,16,17,18/E:(2,3)(4,5)(6,7)(8,9)/rA:34cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10s13s14;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-4.2475,0;-.8675,-4.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.2527,0;-.8675,-5.2527,0;;0,-3.75,0;0,2.0104,0;0,-5.7604,0;-1,-2,0;0,-1,0;0,-2,0;0,3.0104,0;0,-6.7604,0;1,-2,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.9969,0;-1.3001,-3.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.5014,0;-1.3012,-5.5014,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;.433,-7.0104,0;1.25,-1.567,0;
Duplicates	ChEBI31035_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31035_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31035_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31035_s0.sdf