CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191701 (105467)

Formula C₂₂H₃₂O₃

MW 344.49

InChIKey BACDZNLMIXNCOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 6.0735

PSA 60.69

MR 108.319

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.43686

PM7_Total_Energy_ev -4020.27298

PM7_Electronic_Energy_ev -35391.91574

PM7_Dipole_Debye 3.03231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev 0.185

PM7_COSMO_Area_square_ang 368.48

PM7_COSMO_Volue_cubic_ang 486.99

PM7_Electron_Affinity_ev -0.185

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 8.942

PM7_Global_Hardness_ev 4.471

PM7_Global_Softness_ev 0.22366360993066428

PM7_Chemical_Potential_ev -4.286

PM7_Electronigativity_ev 4.286

PM7_Back_Donation_Energy_ev -1.11775

PM7_Electrophilicity_ev 2.0543274435249383

OPENEYE_Name 5-methyl-4-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol

SMILES c1c(c(c(c(c1O)O)O)CC=C(C)CCC=C(C)CCC=C(C)C)C

Canonical_SMILES C/C(=CCc1c(C)cc(c(c1O)O)O)/CC/C=C(/CCC=C(C)C)C

InChI 1/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(23)22(25)21(19)24/h8,10,12,14,23-25H,6-7,9,11,13H2,1-5H3

InChI_3D 1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(23)22(25)21(19)24/h8,10,12,14,23-25H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+

AuxInfo 1/0/N:15,16,17,14,13,19,20,8,22,9,21,7,18,1,11,12,10,2,3,4,5,6,23,24,25/E:(1,2)/rA:57nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;;;w7;d8;w9;s2;s10;s11;s11;s12;s3s7;s8;s9;s10s20;s12s19;s4;s5;s6;s1;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;3.459,-4.0063,0;6.0607,-1.51,0;3.4648,-.0063,0;2.5937,-3.505,0;6.0593,-2.51,0;0,-1,0;3.4663,.9937,0;2.5952,-2.505,0;1.727,-4.0038,0;6.9246,-3.0113,0;1.7328,-.0038,0;4.3258,-3.5075,0;5.1954,-1.0088,0;4.3301,-.5075,0;5.1925,-3.0088,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;2.5974,-1.005,0;3.4583,-4.5063,0;6.4941,-1.2607,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.5959,-2.005,0;1.4776,-3.5704,0;1.9764,-4.4371,0;1.2936,-4.2531,0;7.1752,-2.5786,0;6.674,-3.4439,0;7.3572,-3.2619,0;1.4822,-.4364,0;1.9834,.4289,0;4.0764,-3.0741,0;4.5752,-3.9409,0;4.9448,-1.4414,0;5.4461,-.5761,0;4.5808,-.0749,0;4.0795,-.9402,0;5.4419,-3.4422,0;4.9432,-2.5754,0;-2.1673,1.7489,0;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI191701

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191701.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191701.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191701.sdf

Formula	C₂₂H₃₂O₃
MW	344.49
InChIKey	BACDZNLMIXNCOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	6.0735
PSA	60.69
MR	108.319
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.43686
PM7_Total_Energy_ev	-4020.27298
PM7_Electronic_Energy_ev	-35391.91574
PM7_Dipole_Debye	3.03231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	0.185
PM7_COSMO_Area_square_ang	368.48
PM7_COSMO_Volue_cubic_ang	486.99
PM7_Electron_Affinity_ev	-0.185
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	8.942
PM7_Global_Hardness_ev	4.471
PM7_Global_Softness_ev	0.22366360993066428
PM7_Chemical_Potential_ev	-4.286
PM7_Electronigativity_ev	4.286
PM7_Back_Donation_Energy_ev	-1.11775
PM7_Electrophilicity_ev	2.0543274435249383
OPENEYE_Name	5-methyl-4-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol
SMILES	c1c(c(c(c(c1O)O)O)CC=C(C)CCC=C(C)CCC=C(C)C)C
Canonical_SMILES	C/C(=CCc1c(C)cc(c(c1O)O)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(23)22(25)21(19)24/h8,10,12,14,23-25H,6-7,9,11,13H2,1-5H3
InChI_3D	1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(23)22(25)21(19)24/h8,10,12,14,23-25H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
AuxInfo	1/0/N:15,16,17,14,13,19,20,8,22,9,21,7,18,1,11,12,10,2,3,4,5,6,23,24,25/E:(1,2)/rA:57nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;;;w7;d8;w9;s2;s10;s11;s11;s12;s3s7;s8;s9;s10s20;s12s19;s4;s5;s6;s1;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;3.459,-4.0063,0;6.0607,-1.51,0;3.4648,-.0063,0;2.5937,-3.505,0;6.0593,-2.51,0;0,-1,0;3.4663,.9937,0;2.5952,-2.505,0;1.727,-4.0038,0;6.9246,-3.0113,0;1.7328,-.0038,0;4.3258,-3.5075,0;5.1954,-1.0088,0;4.3301,-.5075,0;5.1925,-3.0088,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;2.5974,-1.005,0;3.4583,-4.5063,0;6.4941,-1.2607,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;3.0952,-2.5057,0;2.0952,-2.5043,0;2.5959,-2.005,0;1.4776,-3.5704,0;1.9764,-4.4371,0;1.2936,-4.2531,0;7.1752,-2.5786,0;6.674,-3.4439,0;7.3572,-3.2619,0;1.4822,-.4364,0;1.9834,.4289,0;4.0764,-3.0741,0;4.5752,-3.9409,0;4.9448,-1.4414,0;5.4461,-.5761,0;4.5808,-.0749,0;4.0795,-.9402,0;5.4419,-3.4422,0;4.9432,-2.5754,0;-2.1673,1.7489,0;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI191701
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191701.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191701.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191701.sdf