CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183065 (97942)

Formula C₂₂H₂₆O₃

MW 338.45

InChIKey NXLCEZDPQUVCRS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.5238

PSA 43.37

MR 102.539

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.51239

PM7_Total_Energy_ev -3938.17865

PM7_Electronic_Energy_ev -30504.29473

PM7_Dipole_Debye 1.40427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -1.917

PM7_COSMO_Area_square_ang 388.17

PM7_COSMO_Volue_cubic_ang 442.52

PM7_Electron_Affinity_ev 1.917

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 6.569

PM7_Global_Hardness_ev 3.2845

PM7_Global_Softness_ev 0.3044603440401888

PM7_Chemical_Potential_ev -5.2015

PM7_Electronigativity_ev 5.2015

PM7_Back_Donation_Energy_ev -0.821125

PM7_Electrophilicity_ev 4.1186789846247525

OPENEYE_Name 2-[(~{E})-5-(4-methoxy-2,3,6-trimethyl-phenyl)-3-methyl-pent-2-enyl]-1,4-benzoquinone

SMILES c1c(c(c(c(c1OC)C)C)CCC(=CCC2=CC(=O)C=CC2=O)C)C

Canonical_SMILES COc1cc(C)c(c(c1C)C)CC/C(=C/CC1=CC(=O)C=CC1=O)/C

InChI 1/C22H26O3/c1-14(6-8-18-13-19(23)9-11-21(18)24)7-10-20-15(2)12-22(25-5)17(4)16(20)3/h6,9,11-13H,7-8,10H2,1-5H3

InChI_3D 1S/C22H26O3/c1-14(6-8-18-13-19(23)9-11-21(18)24)7-10-20-15(2)12-22(25-5)17(4)16(20)3/h6,9,11-13H,7-8,10H2,1-5H3/b14-6+

AuxInfo 1/0/N:18,15,16,17,19,13,22,21,7,20,8,1,9,14,2,3,5,10,11,4,12,6,23,24,25/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;s1d5;;d7;;d9;s7s9;s8s10;;w13;s2;s3;s5;s14;;s4;s10s13;s14s20;d11;d12;s6s19;s1;s7;s8;s9;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-4.3301,-1.4897,0;-4.3331,-2.4949,0;-2.5951,-1.4948,0;-2.5981,-2.5,0;-3.4611,-.9947,0;-3.4671,-3.0051,0;-.866,-3.5,0;0,-3,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;.866,-3.5,0;-.866,3.5104,0;0,-1,0;-1.7321,-3,0;0,-2,0;-3.4582,.0052,0;-3.47,-4.0051,0;0,3.0104,0;-1.3012,1.7514,0;-4.762,-1.2378,0;-4.7675,-2.7423,0;-2.1617,-1.2455,0;-.866,-4,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.5,-1,0;.5,-1,0;-1.9821,-3.433,0;-1.4821,-2.567,0;.5,-2,0;-.5,-2,0;

Duplicates ChEBI183065

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183065.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183065.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183065.sdf

Formula	C₂₂H₂₆O₃
MW	338.45
InChIKey	NXLCEZDPQUVCRS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.5238
PSA	43.37
MR	102.539
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.51239
PM7_Total_Energy_ev	-3938.17865
PM7_Electronic_Energy_ev	-30504.29473
PM7_Dipole_Debye	1.40427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-1.917
PM7_COSMO_Area_square_ang	388.17
PM7_COSMO_Volue_cubic_ang	442.52
PM7_Electron_Affinity_ev	1.917
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	6.569
PM7_Global_Hardness_ev	3.2845
PM7_Global_Softness_ev	0.3044603440401888
PM7_Chemical_Potential_ev	-5.2015
PM7_Electronigativity_ev	5.2015
PM7_Back_Donation_Energy_ev	-0.821125
PM7_Electrophilicity_ev	4.1186789846247525
OPENEYE_Name	2-[(~{E})-5-(4-methoxy-2,3,6-trimethyl-phenyl)-3-methyl-pent-2-enyl]-1,4-benzoquinone
SMILES	c1c(c(c(c(c1OC)C)C)CCC(=CCC2=CC(=O)C=CC2=O)C)C
Canonical_SMILES	COc1cc(C)c(c(c1C)C)CC/C(=C/CC1=CC(=O)C=CC1=O)/C
InChI	1/C22H26O3/c1-14(6-8-18-13-19(23)9-11-21(18)24)7-10-20-15(2)12-22(25-5)17(4)16(20)3/h6,9,11-13H,7-8,10H2,1-5H3
InChI_3D	1S/C22H26O3/c1-14(6-8-18-13-19(23)9-11-21(18)24)7-10-20-15(2)12-22(25-5)17(4)16(20)3/h6,9,11-13H,7-8,10H2,1-5H3/b14-6+
AuxInfo	1/0/N:18,15,16,17,19,13,22,21,7,20,8,1,9,14,2,3,5,10,11,4,12,6,23,24,25/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;s1d5;;d7;;d9;s7s9;s8s10;;w13;s2;s3;s5;s14;;s4;s10s13;s14s20;d11;d12;s6s19;s1;s7;s8;s9;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-4.3301,-1.4897,0;-4.3331,-2.4949,0;-2.5951,-1.4948,0;-2.5981,-2.5,0;-3.4611,-.9947,0;-3.4671,-3.0051,0;-.866,-3.5,0;0,-3,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;.866,-3.5,0;-.866,3.5104,0;0,-1,0;-1.7321,-3,0;0,-2,0;-3.4582,.0052,0;-3.47,-4.0051,0;0,3.0104,0;-1.3012,1.7514,0;-4.762,-1.2378,0;-4.7675,-2.7423,0;-2.1617,-1.2455,0;-.866,-4,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.616,-3.933,0;1.116,-3.067,0;1.299,-3.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.5,-1,0;.5,-1,0;-1.9821,-3.433,0;-1.4821,-2.567,0;.5,-2,0;-.5,-2,0;
Duplicates	ChEBI183065
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183065.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183065.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183065.sdf