CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183066 (97943)

Formula C₂₂H₂₈O₃

MW 340.46

InChIKey FFAKJAIQHPBXPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 5.1532

PSA 49.69

MR 104.892

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.9619

PM7_Total_Energy_ev -3966.29479

PM7_Electronic_Energy_ev -31647.89927

PM7_Dipole_Debye 0.22741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 387.67

PM7_COSMO_Volue_cubic_ang 446.65

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -4.2745

PM7_Electronigativity_ev 4.2745

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 2.213367686250757

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

SMILES c1cc(c(cc1O)CC=C(C)CCc2c(cc(c(c2C)C)OC)C)O

Canonical_SMILES COc1cc(C)c(c(c1C)C)CC/C(=C/Cc1cc(O)ccc1O)/C

InChI 1/C22H28O3/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/h6,9,11-13,23-24H,7-8,10H2,1-5H3

InChI_3D 1S/C22H28O3/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/h6,9,11-13,23-24H,7-8,10H2,1-5H3/b14-6+

AuxInfo 1/0/N:18,15,16,17,19,13,22,20,1,21,2,3,4,14,5,7,9,6,10,8,11,12,23,24,25/rA:53nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s5d7;s7;s1d4;s2d6;s3d9;;w13;s5;s7;s9;s14;;s6s13;s8;s14s21;s10;s11;s12s19;s1;s2;s3;s4;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;4.3213,-2.5102,0;.8675,.4975,0;4.3242,-1.505,0;.8675,1.5027,0;2.5892,-1.4999,0;3.4582,-1.005,0;2.5863,-2.5051,0;;0,2.0104,0;3.4523,-3.0153,0;2.6025,2.4976,0;3.467,1.995,0;5.191,-1.0063,0;1.7254,-.9961,0;1.7173,-3,0;4.3345,2.4925,0;4.3139,-4.5179,0;1.735,2.0001,0;3.4611,-.005,0;3.4641,.995,0;0,-1,0;0,3.0104,0;3.4493,-4.0153,0;-1.3001,.2469,0;-1.3012,1.7514,0;4.7543,-2.7602,0;1.3001,.2469,0;2.604,2.9976,0;4.9416,-.5729,0;5.4403,-1.4397,0;5.6244,-.757,0;1.4735,-1.428,0;1.9773,-.5642,0;1.2935,-.7442,0;1.9647,-3.4345,0;1.2828,-3.2474,0;1.4699,-2.5655,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;4.5651,-4.0856,0;4.0626,-4.9502,0;4.7461,-4.7692,0;1.4863,2.4339,0;1.9837,1.5664,0;2.9611,-.0035,0;3.9611,-.0064,0;3.9641,.9936,0;2.9641,.9965,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI183066

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183066.sdf

Formula	C₂₂H₂₈O₃
MW	340.46
InChIKey	FFAKJAIQHPBXPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	5.1532
PSA	49.69
MR	104.892
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.9619
PM7_Total_Energy_ev	-3966.29479
PM7_Electronic_Energy_ev	-31647.89927
PM7_Dipole_Debye	0.22741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	387.67
PM7_COSMO_Volue_cubic_ang	446.65
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-4.2745
PM7_Electronigativity_ev	4.2745
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	2.213367686250757
OPENEYE_Name	2-[(~{E})-5-(4-methoxy-2,3,6-trimethyl-phenyl)-3-methyl-pent-2-enyl]benzene-1,4-diol
SMILES	c1cc(c(cc1O)CC=C(C)CCc2c(cc(c(c2C)C)OC)C)O
Canonical_SMILES	COc1cc(C)c(c(c1C)C)CC/C(=C/Cc1cc(O)ccc1O)/C
InChI	1/C22H28O3/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/h6,9,11-13,23-24H,7-8,10H2,1-5H3
InChI_3D	1S/C22H28O3/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/h6,9,11-13,23-24H,7-8,10H2,1-5H3/b14-6+
AuxInfo	1/0/N:18,15,16,17,19,13,22,20,1,21,2,3,4,14,5,7,9,6,10,8,11,12,23,24,25/rA:53nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s5d7;s7;s1d4;s2d6;s3d9;;w13;s5;s7;s9;s14;;s6s13;s8;s14s21;s10;s11;s12s19;s1;s2;s3;s4;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:-.8675,.4975,0;-.8675,1.5027,0;4.3213,-2.5102,0;.8675,.4975,0;4.3242,-1.505,0;.8675,1.5027,0;2.5892,-1.4999,0;3.4582,-1.005,0;2.5863,-2.5051,0;;0,2.0104,0;3.4523,-3.0153,0;2.6025,2.4976,0;3.467,1.995,0;5.191,-1.0063,0;1.7254,-.9961,0;1.7173,-3,0;4.3345,2.4925,0;4.3139,-4.5179,0;1.735,2.0001,0;3.4611,-.005,0;3.4641,.995,0;0,-1,0;0,3.0104,0;3.4493,-4.0153,0;-1.3001,.2469,0;-1.3012,1.7514,0;4.7543,-2.7602,0;1.3001,.2469,0;2.604,2.9976,0;4.9416,-.5729,0;5.4403,-1.4397,0;5.6244,-.757,0;1.4735,-1.428,0;1.9773,-.5642,0;1.2935,-.7442,0;1.9647,-3.4345,0;1.2828,-3.2474,0;1.4699,-2.5655,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;4.5651,-4.0856,0;4.0626,-4.9502,0;4.7461,-4.7692,0;1.4863,2.4339,0;1.9837,1.5664,0;2.9611,-.0035,0;3.9611,-.0064,0;3.9641,.9936,0;2.9641,.9965,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI183066
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183066.sdf