CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35055 (11456)

Formula C₁₈H₂₀O₃

MW 284.35

InChIKey MOVGOKPAVPTKIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

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 2.96

logP 4.5342

PSA 60.69

MR 87.109

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.87916

PM7_Total_Energy_ev -3366.61787

PM7_Electronic_Energy_ev -24377.31217

PM7_Dipole_Debye 1.49174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -0.107

PM7_COSMO_Area_square_ang 307.11

PM7_COSMO_Volue_cubic_ang 359.19

PM7_Electron_Affinity_ev 0.107

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 8.64

PM7_Global_Hardness_ev 4.32

PM7_Global_Softness_ev 0.23148148148148148

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.08

PM7_Electrophilicity_ev 2.268325115740741

OPENEYE_Name 4-[(~{E})-1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]benzene-1,2-diol

SMILES c1cc(ccc1C(=C(c2ccc(c(c2)O)O)CC)CC)O

Canonical_SMILES CC/C(=C(c1ccc(cc1)O)/CC)/c1ccc(c(c1)O)O

InChI 1/C18H20O3/c1-3-15(12-5-8-14(19)9-6-12)16(4-2)13-7-10-17(20)18(21)11-13/h5-11,19-21H,3-4H2,1-2H3

InChI_3D 1S/C18H20O3/c1-3-15(12-5-8-14(19)9-6-12)16(4-2)13-7-10-17(20)18(21)11-13/h5-11,19-21H,3-4H2,1-2H3/b16-15+

AuxInfo 1/0/N:15,16,17,18,1,2,3,4,5,6,7,8,9,10,13,14,11,12,19,20,21/E:(5,6)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s9w13;;;s13s15;s14s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.0007,-4.5013,0;-.8675,1.5027,0;.8675,1.5027,0;.0037,-5.5013,0;-1.7358,-4.5039,0;;-.866,-4,0;0,2.0104,0;-.8661,-6.0052,0;-1.7403,-5.509,0;0,-1.75,0;-.866,-2.25,0;1.7321,-2.75,0;-2.5981,-1.25,0;.866,-2.25,0;-1.7321,-1.75,0;0,3.0104,0;-.8617,-7.0051,0;-2.6056,-6.0103,0;-1.3001,.2469,0;1.3001,.2469,0;.432,-4.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4374,-5.75,0;-2.1685,-4.2532,0;1.9821,-2.317,0;1.4821,-3.183,0;2.1651,-3,0;-2.8481,-1.683,0;-2.3481,-.817,0;-3.0311,-1,0;1.116,-1.817,0;.616,-2.683,0;-1.4821,-1.317,0;-1.9821,-2.183,0;-.433,3.2604,0;-.4276,-7.2532,0;-2.6049,-6.5103,0;

Duplicates ChEBI35055

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35055.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35055.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35055.sdf

Formula	C₁₈H₂₀O₃
MW	284.35
InChIKey	MOVGOKPAVPTKIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
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	2.96
logP	4.5342
PSA	60.69
MR	87.109
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.87916
PM7_Total_Energy_ev	-3366.61787
PM7_Electronic_Energy_ev	-24377.31217
PM7_Dipole_Debye	1.49174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-0.107
PM7_COSMO_Area_square_ang	307.11
PM7_COSMO_Volue_cubic_ang	359.19
PM7_Electron_Affinity_ev	0.107
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	8.64
PM7_Global_Hardness_ev	4.32
PM7_Global_Softness_ev	0.23148148148148148
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.08
PM7_Electrophilicity_ev	2.268325115740741
OPENEYE_Name	4-[(~{E})-1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]benzene-1,2-diol
SMILES	c1cc(ccc1C(=C(c2ccc(c(c2)O)O)CC)CC)O
Canonical_SMILES	CC/C(=C(c1ccc(cc1)O)/CC)/c1ccc(c(c1)O)O
InChI	1/C18H20O3/c1-3-15(12-5-8-14(19)9-6-12)16(4-2)13-7-10-17(20)18(21)11-13/h5-11,19-21H,3-4H2,1-2H3
InChI_3D	1S/C18H20O3/c1-3-15(12-5-8-14(19)9-6-12)16(4-2)13-7-10-17(20)18(21)11-13/h5-11,19-21H,3-4H2,1-2H3/b16-15+
AuxInfo	1/0/N:15,16,17,18,1,2,3,4,5,6,7,8,9,10,13,14,11,12,19,20,21/E:(5,6)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s9w13;;;s13s15;s14s16;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.0007,-4.5013,0;-.8675,1.5027,0;.8675,1.5027,0;.0037,-5.5013,0;-1.7358,-4.5039,0;;-.866,-4,0;0,2.0104,0;-.8661,-6.0052,0;-1.7403,-5.509,0;0,-1.75,0;-.866,-2.25,0;1.7321,-2.75,0;-2.5981,-1.25,0;.866,-2.25,0;-1.7321,-1.75,0;0,3.0104,0;-.8617,-7.0051,0;-2.6056,-6.0103,0;-1.3001,.2469,0;1.3001,.2469,0;.432,-4.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4374,-5.75,0;-2.1685,-4.2532,0;1.9821,-2.317,0;1.4821,-3.183,0;2.1651,-3,0;-2.8481,-1.683,0;-2.3481,-.817,0;-3.0311,-1,0;1.116,-1.817,0;.616,-2.683,0;-1.4821,-1.317,0;-1.9821,-2.183,0;-.433,3.2604,0;-.4276,-7.2532,0;-2.6049,-6.5103,0;
Duplicates	ChEBI35055
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35055.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35055.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35055.sdf