CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34319_s0 (10855)

Formula C₁₈H₂₂O₄

MW 302.37

InChIKey SQJDIVYCVVFMOZ-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 2

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 4.1964

PSA 80.92

MR 88.022

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.5527

PM7_Total_Energy_ev -3689.00871

PM7_Electronic_Energy_ev -27921.26592

PM7_Dipole_Debye 2.93505

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -0.048

PM7_COSMO_Area_square_ang 320.8

PM7_COSMO_Volue_cubic_ang 382.42

PM7_Electron_Affinity_ev 0.048

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 2.2135160200900588

OPENEYE_Name 4-[(1~{S},2~{S})-2-(3,4-dihydroxyphenyl)-1-ethyl-butyl]benzene-1,2-diol

SMILES c1cc(c(cc1C(CC)C(c2ccc(c(c2)O)O)CC)O)O

Canonical_SMILES CC[C@@H]([C@@H](c1ccc(c(c1)O)O)CC)c1ccc(c(c1)O)O

InChI 1/C18H22O4/c1-3-13(11-5-7-15(19)17(21)9-11)14(4-2)12-6-8-16(20)18(22)10-12/h5-10,13-14,19-22H,3-4H2,1-2H3

InChI_3D 1S/C18H22O4/c1-3-13(11-5-7-15(19)17(21)9-11)14(4-2)12-6-8-16(20)18(22)10-12/h5-10,13-14,19-22H,3-4H2,1-2H3/t13-,14-/m1/s1

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,17,18,9,10,11,12,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:44cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s13;s14;s7s15;s8s16s17;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;4.2623,-1.6247,0;-.8675,.4975,0;5.1298,-2.1222,0;.8675,1.5027,0;3.3948,-3.1274,0;.8675,.4975,0;3.3948,-2.1222,0;-.8675,1.5027,0;5.1298,-3.1274,0;0,2.0104,0;4.2623,-3.6351,0;3.3843,1.3509,0;.878,-2.9756,0;2.883,.4856,0;1.3793,-2.1103,0;2.3818,-.3797,0;1.8805,-1.245,0;-1.735,2.0001,0;5.9973,-3.6248,0;0,3.0104,0;4.2623,-4.6351,0;0,-.5,0;4.2623,-1.1247,0;-1.3001,.2469,0;5.5624,-1.8716,0;1.3012,1.7514,0;2.961,-3.3761,0;3.8169,1.1003,0;2.9516,1.6015,0;3.6349,1.7836,0;1.3107,-3.2262,0;.4454,-2.725,0;.6274,-3.4082,0;2.4504,.7362,0;3.3157,.235,0;.9466,-1.8597,0;1.8119,-2.3609,0;2.8144,-.6303,0;1.4479,-.9944,0;-2.1673,1.7489,0;6.4296,-3.3736,0;-.433,3.2604,0;4.6953,-4.8851,0;

Duplicates ChEBI34319_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34319_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34319_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34319_s0.sdf

Formula	C₁₈H₂₂O₄
MW	302.37
InChIKey	SQJDIVYCVVFMOZ-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	2
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	4.1964
PSA	80.92
MR	88.022
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.5527
PM7_Total_Energy_ev	-3689.00871
PM7_Electronic_Energy_ev	-27921.26592
PM7_Dipole_Debye	2.93505
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-0.048
PM7_COSMO_Area_square_ang	320.8
PM7_COSMO_Volue_cubic_ang	382.42
PM7_Electron_Affinity_ev	0.048
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	2.2135160200900588
OPENEYE_Name	4-[(1~{S},2~{S})-2-(3,4-dihydroxyphenyl)-1-ethyl-butyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C(CC)C(c2ccc(c(c2)O)O)CC)O)O
Canonical_SMILES	CC[C@@H]([C@@H](c1ccc(c(c1)O)O)CC)c1ccc(c(c1)O)O
InChI	1/C18H22O4/c1-3-13(11-5-7-15(19)17(21)9-11)14(4-2)12-6-8-16(20)18(22)10-12/h5-10,13-14,19-22H,3-4H2,1-2H3
InChI_3D	1S/C18H22O4/c1-3-13(11-5-7-15(19)17(21)9-11)14(4-2)12-6-8-16(20)18(22)10-12/h5-10,13-14,19-22H,3-4H2,1-2H3/t13-,14-/m1/s1
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,17,18,9,10,11,12,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:44cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s13;s14;s7s15;s8s16s17;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;4.2623,-1.6247,0;-.8675,.4975,0;5.1298,-2.1222,0;.8675,1.5027,0;3.3948,-3.1274,0;.8675,.4975,0;3.3948,-2.1222,0;-.8675,1.5027,0;5.1298,-3.1274,0;0,2.0104,0;4.2623,-3.6351,0;3.3843,1.3509,0;.878,-2.9756,0;2.883,.4856,0;1.3793,-2.1103,0;2.3818,-.3797,0;1.8805,-1.245,0;-1.735,2.0001,0;5.9973,-3.6248,0;0,3.0104,0;4.2623,-4.6351,0;0,-.5,0;4.2623,-1.1247,0;-1.3001,.2469,0;5.5624,-1.8716,0;1.3012,1.7514,0;2.961,-3.3761,0;3.8169,1.1003,0;2.9516,1.6015,0;3.6349,1.7836,0;1.3107,-3.2262,0;.4454,-2.725,0;.6274,-3.4082,0;2.4504,.7362,0;3.3157,.235,0;.9466,-1.8597,0;1.8119,-2.3609,0;2.8144,-.6303,0;1.4479,-.9944,0;-2.1673,1.7489,0;6.4296,-3.3736,0;-.433,3.2604,0;4.6953,-4.8851,0;
Duplicates	ChEBI34319_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34319_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34319_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34319_s0.sdf