CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3186 (1085)

Formula C₂₀H₂₄O₃

MW 312.41

InChIKey CMOZGCJOTGLPKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

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 3.01

logP 4.4874

PSA 60.69

MR 95.298

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.44133

PM7_Total_Energy_ev -3666.80942

PM7_Electronic_Energy_ev -27147.4354

PM7_Dipole_Debye 2.39446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 363.07

PM7_COSMO_Volue_cubic_ang 407.79

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.2500064856451054

OPENEYE_Name 4-[3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propyl]benzene-1,3-diol

SMILES c1cc(c(cc1CCCc2ccc(cc2O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(CCCc2ccc(cc2O)O)ccc1O)C

InChI 1/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3

InChI_3D 1S/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3

AuxInfo 1/0/N:15,16,20,18,19,13,1,17,2,4,3,5,6,14,7,8,9,10,11,12,21,22,23/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s5;s4d6;s3d9;s6d8;;d13;s14;s14;s9s13;s7;s8;s18s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:-.8675,.4975,0;-.872,-4.5,0;-.8675,1.5027,0;-.8721,-5.5001,0;.8675,.4975,0;.8631,-5.5051,0;;0,-4,0;.8675,1.5027,0;-.0089,-6.0051,0;0,2.0104,0;.872,-4.5,0;2.6025,2.4976,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,-1,0;0,-3,0;0,-2,0;-.0133,-7.0051,0;0,3.0104,0;1.7395,-4.0026,0;-1.3001,.2469,0;-1.3046,-4.2494,0;-1.3012,1.7514,0;-1.3058,-5.7488,0;1.3001,.2469,0;1.2946,-5.7577,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,-1,0;-.5,-1,0;-.5,-3,0;.5,-3,0;.5,-2,0;-.5,-2,0;.4186,-7.257,0;-.433,3.2604,0;1.7409,-3.5026,0;

Duplicates ChEBI3186

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3186.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3186.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3186.sdf

Formula	C₂₀H₂₄O₃
MW	312.41
InChIKey	CMOZGCJOTGLPKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
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	3.01
logP	4.4874
PSA	60.69
MR	95.298
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.44133
PM7_Total_Energy_ev	-3666.80942
PM7_Electronic_Energy_ev	-27147.4354
PM7_Dipole_Debye	2.39446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	363.07
PM7_COSMO_Volue_cubic_ang	407.79
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.2500064856451054
OPENEYE_Name	4-[3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propyl]benzene-1,3-diol
SMILES	c1cc(c(cc1CCCc2ccc(cc2O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(CCCc2ccc(cc2O)O)ccc1O)C
InChI	1/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3
InChI_3D	1S/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3
AuxInfo	1/0/N:15,16,20,18,19,13,1,17,2,4,3,5,6,14,7,8,9,10,11,12,21,22,23/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s5;s4d6;s3d9;s6d8;;d13;s14;s14;s9s13;s7;s8;s18s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:-.8675,.4975,0;-.872,-4.5,0;-.8675,1.5027,0;-.8721,-5.5001,0;.8675,.4975,0;.8631,-5.5051,0;;0,-4,0;.8675,1.5027,0;-.0089,-6.0051,0;0,2.0104,0;.872,-4.5,0;2.6025,2.4976,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;0,-1,0;0,-3,0;0,-2,0;-.0133,-7.0051,0;0,3.0104,0;1.7395,-4.0026,0;-1.3001,.2469,0;-1.3046,-4.2494,0;-1.3012,1.7514,0;-1.3058,-5.7488,0;1.3001,.2469,0;1.2946,-5.7577,0;2.604,2.9976,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,-1,0;-.5,-1,0;-.5,-3,0;.5,-3,0;.5,-2,0;-.5,-2,0;.4186,-7.257,0;-.433,3.2604,0;1.7409,-3.5026,0;
Duplicates	ChEBI3186
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3186.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3186.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3186.sdf