CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5382_s0 (2281)

Formula C₁₉H₂₂O₃

MW 298.38

InChIKey NOPHUFYTJFIALJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

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 2.39

logP 3.3625

PSA 60.69

MR 89.6298

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.46156

PM7_Total_Energy_ev -3516.47303

PM7_Electronic_Energy_ev -25373.93319

PM7_Dipole_Debye 1.87582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev 0.059

PM7_COSMO_Area_square_ang 346.41

PM7_COSMO_Volue_cubic_ang 390.83

PM7_Electron_Affinity_ev -0.059

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 9.202

PM7_Global_Hardness_ev 4.601

PM7_Global_Softness_ev 0.21734405564007825

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -1.15025

PM7_Electrophilicity_ev 2.2418782873288414

OPENEYE_Name 2-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]-5-(2-phenylethyl)benzene-1,3-diol

SMILES c1ccc(cc1)CCc2cc(c(c(c2)O)CC(C(=C)C)O)O

Canonical_SMILES O[C@@H](C(=C)C)Cc1c(O)cc(cc1O)CCc1ccccc1

InChI 1/C19H22O3/c1-13(2)17(20)12-16-18(21)10-15(11-19(16)22)9-8-14-6-4-3-5-7-14/h3-7,10-11,17,20-22H,1,8-9,12H2,2H3

InChI_3D 1S/C19H22O3/c1-13(2)17(20)12-16-18(21)10-15(11-19(16)22)9-8-14-6-4-3-5-7-14/h3-7,10-11,17,20-22H,1,8-9,12H2,2H3/t17-/m1/s1

AuxInfo 1/0/N:13,15,1,2,3,4,5,16,17,6,7,18,14,8,9,10,19,11,12,22,20,21/E:(4,5)(6,7)(10,11)(18,19)(21,22)/rA:44cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;d13;s14;s8;s9s16;s10;s14s18;s11;s12;s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,3.1451,0;-2.2539,4.8802,0;0,2.0104,0;-1.75,4.0104,0;-3.7552,4.0105,0;-3.2513,3.1407,0;-3.259,4.8847,0;-7.2589,4.8611,0;-6.7551,3.9973,0;-7.2513,3.1291,0;0,3.0104,0;0,4.0104,0;-4.7551,4.0061,0;-5.7551,4.0017,0;-3.7488,2.2732,0;-3.7603,5.75,0;-5.7595,5.0017,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,2.7124,0;-2.0032,5.3128,0;-7.0108,5.2952,0;-7.7589,4.8589,0;-7.6854,3.3772,0;-6.8172,2.881,0;-7.4994,2.695,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;0,4.5104,0;-4.7573,4.5061,0;-4.7529,3.5061,0;-5.7529,3.5017,0;-4.2488,2.2718,0;-3.5109,6.1833,0;-5.3276,5.2536,0;

Duplicates ChEBI5382_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5382_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5382_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5382_s0.sdf

Formula	C₁₉H₂₂O₃
MW	298.38
InChIKey	NOPHUFYTJFIALJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
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	2.39
logP	3.3625
PSA	60.69
MR	89.6298
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.46156
PM7_Total_Energy_ev	-3516.47303
PM7_Electronic_Energy_ev	-25373.93319
PM7_Dipole_Debye	1.87582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	0.059
PM7_COSMO_Area_square_ang	346.41
PM7_COSMO_Volue_cubic_ang	390.83
PM7_Electron_Affinity_ev	-0.059
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	9.202
PM7_Global_Hardness_ev	4.601
PM7_Global_Softness_ev	0.21734405564007825
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-1.15025
PM7_Electrophilicity_ev	2.2418782873288414
OPENEYE_Name	2-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]-5-(2-phenylethyl)benzene-1,3-diol
SMILES	c1ccc(cc1)CCc2cc(c(c(c2)O)CC(C(=C)C)O)O
Canonical_SMILES	O[C@@H](C(=C)C)Cc1c(O)cc(cc1O)CCc1ccccc1
InChI	1/C19H22O3/c1-13(2)17(20)12-16-18(21)10-15(11-19(16)22)9-8-14-6-4-3-5-7-14/h3-7,10-11,17,20-22H,1,8-9,12H2,2H3
InChI_3D	1S/C19H22O3/c1-13(2)17(20)12-16-18(21)10-15(11-19(16)22)9-8-14-6-4-3-5-7-14/h3-7,10-11,17,20-22H,1,8-9,12H2,2H3/t17-/m1/s1
AuxInfo	1/0/N:13,15,1,2,3,4,5,16,17,6,7,18,14,8,9,10,19,11,12,22,20,21/E:(4,5)(6,7)(10,11)(18,19)(21,22)/rA:44cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;d13;s14;s8;s9s16;s10;s14s18;s11;s12;s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,3.1451,0;-2.2539,4.8802,0;0,2.0104,0;-1.75,4.0104,0;-3.7552,4.0105,0;-3.2513,3.1407,0;-3.259,4.8847,0;-7.2589,4.8611,0;-6.7551,3.9973,0;-7.2513,3.1291,0;0,3.0104,0;0,4.0104,0;-4.7551,4.0061,0;-5.7551,4.0017,0;-3.7488,2.2732,0;-3.7603,5.75,0;-5.7595,5.0017,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,2.7124,0;-2.0032,5.3128,0;-7.0108,5.2952,0;-7.7589,4.8589,0;-7.6854,3.3772,0;-6.8172,2.881,0;-7.4994,2.695,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;0,4.5104,0;-4.7573,4.5061,0;-4.7529,3.5061,0;-5.7529,3.5017,0;-4.2488,2.2718,0;-3.5109,6.1833,0;-5.3276,5.2536,0;
Duplicates	ChEBI5382_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5382_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5382_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5382_s0.sdf