CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1736 (389)

Formula C₁₉H₂₀O₄

MW 312.36

InChIKey FEHGVKWVMWWVQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 4.1881

PSA 80.92

MR 93.624

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.00097

PM7_Total_Energy_ev -3784.61146

PM7_Electronic_Energy_ev -26321.88692

PM7_Dipole_Debye 3.97012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 352.49

PM7_COSMO_Volue_cubic_ang 386.23

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 2.6315213059472717

OPENEYE_Name 5-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

SMILES c1cc(cc(c1C=Cc2cc(c(c(c2)O)CC=C(C)C)O)O)O

Canonical_SMILES CC(=CCc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)C

InChI 1/C19H20O4/c1-12(2)3-8-16-18(22)9-13(10-19(16)23)4-5-14-6-7-15(20)11-17(14)21/h3-7,9-11,20-23H,8H2,1-2H3

InChI_3D 1S/C19H20O4/c1-12(2)3-8-16-18(22)9-13(10-19(16)23)4-5-14-6-7-15(20)11-17(14)21/h3-7,9-11,20-23H,8H2,1-2H3/b5-4+

AuxInfo 1/0/N:17,18,15,14,13,1,2,19,3,4,5,16,7,6,9,8,12,10,11,20,23,21,22/E:(1,2)(9,10)(18,19)(22,23)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;;s2d5;s3d8;d4s8;s5d6;s6;s7w13;;d15;s16;s16;s8s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;/rC:-.8675,.4975,0;;-3.4707,2.9963,0;-2.6099,4.5028,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6054,3.4976,0;-4.3449,4.4951,0;.8675,.4975,0;-4.3404,3.4899,0;-3.4796,5.0066,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;-6.0842,5.4824,0;-6.9465,4.976,0;-7.8162,5.4696,0;-6.9392,3.976,0;-5.2145,4.9888,0;1.7328,-.0038,0;-5.2035,2.9849,0;-3.484,6.0066,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-3.4685,2.4963,0;-2.1772,4.7534,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.3057,3.2514,0;-6.0879,5.9824,0;-7.5694,5.9045,0;-8.063,5.0348,0;-8.2511,5.7164,0;-7.4392,3.9724,0;-6.4392,3.9797,0;-6.9355,3.4761,0;-4.9677,5.4236,0;-5.4613,4.5539,0;2.1662,.2456,0;-5.638,3.2323,0;-3.0521,6.2585,0;.433,3.2604,0;

Duplicates ChEBI1736

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1736.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1736.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1736.sdf

Formula	C₁₉H₂₀O₄
MW	312.36
InChIKey	FEHGVKWVMWWVQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	4.1881
PSA	80.92
MR	93.624
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.00097
PM7_Total_Energy_ev	-3784.61146
PM7_Electronic_Energy_ev	-26321.88692
PM7_Dipole_Debye	3.97012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	352.49
PM7_COSMO_Volue_cubic_ang	386.23
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	2.6315213059472717
OPENEYE_Name	5-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
SMILES	c1cc(cc(c1C=Cc2cc(c(c(c2)O)CC=C(C)C)O)O)O
Canonical_SMILES	CC(=CCc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)C
InChI	1/C19H20O4/c1-12(2)3-8-16-18(22)9-13(10-19(16)23)4-5-14-6-7-15(20)11-17(14)21/h3-7,9-11,20-23H,8H2,1-2H3
InChI_3D	1S/C19H20O4/c1-12(2)3-8-16-18(22)9-13(10-19(16)23)4-5-14-6-7-15(20)11-17(14)21/h3-7,9-11,20-23H,8H2,1-2H3/b5-4+
AuxInfo	1/0/N:17,18,15,14,13,1,2,19,3,4,5,16,7,6,9,8,12,10,11,20,23,21,22/E:(1,2)(9,10)(18,19)(22,23)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;;s2d5;s3d8;d4s8;s5d6;s6;s7w13;;d15;s16;s16;s8s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;/rC:-.8675,.4975,0;;-3.4707,2.9963,0;-2.6099,4.5028,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6054,3.4976,0;-4.3449,4.4951,0;.8675,.4975,0;-4.3404,3.4899,0;-3.4796,5.0066,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;-6.0842,5.4824,0;-6.9465,4.976,0;-7.8162,5.4696,0;-6.9392,3.976,0;-5.2145,4.9888,0;1.7328,-.0038,0;-5.2035,2.9849,0;-3.484,6.0066,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-3.4685,2.4963,0;-2.1772,4.7534,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.3057,3.2514,0;-6.0879,5.9824,0;-7.5694,5.9045,0;-8.063,5.0348,0;-8.2511,5.7164,0;-7.4392,3.9724,0;-6.4392,3.9797,0;-6.9355,3.4761,0;-4.9677,5.4236,0;-5.4613,4.5539,0;2.1662,.2456,0;-5.638,3.2323,0;-3.0521,6.2585,0;.433,3.2604,0;
Duplicates	ChEBI1736
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1736.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1736.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1736.sdf