CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1927 (425)

Formula C₁₉H₂₀O₃

MW 296.37

InChIKey WWFOQQIWOKJBSJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

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 3.09

logP 4.4825

PSA 60.69

MR 91.601

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.45833

PM7_Total_Energy_ev -3489.18715

PM7_Electronic_Energy_ev -24085.94776

PM7_Dipole_Debye 2.18032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 344.28

PM7_COSMO_Volue_cubic_ang 376.28

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 2.6489530533429884

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

SMILES c1cc(ccc1C=Cc2cc(c(c(c2)O)CC=C(C)C)O)O

Canonical_SMILES CC(=CCc1c(O)cc(cc1O)/C=C/c1ccc(cc1)O)C

InChI 1/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-9,11-12,20-22H,10H2,1-2H3

InChI_3D 1S/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-9,11-12,20-22H,10H2,1-2H3/b5-4+

AuxInfo 1/0/N:17,18,15,13,14,1,2,3,4,19,5,6,16,7,8,10,9,11,12,20,21,22/E:(1,2)(6,7)(8,9)(11,12)(18,19)(21,22)/rA:42nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;;s3d4;s5d9;d6s9;s7;s8w13;;d15;s16;s16;s9s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;1.7358,-3.0039,0;;.866,-2.5,0;.8661,-4.5052,0;0,2.0104,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;1.8584,-6.2595,0;2.3546,-7.1278,0;3.3546,-7.1322,0;1.8508,-7.9916,0;.8584,-6.2551,0;0,3.0104,0;-.8711,-4.4988,0;2.6056,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;2.1685,-2.7532,0;-.433,-1.25,0;1.299,-1.25,0;2.1103,-5.8276,0;3.3568,-6.6322,0;3.3524,-7.6322,0;3.8546,-7.1344,0;2.2827,-8.2435,0;1.4189,-7.7397,0;1.5989,-8.4235,0;.8562,-6.7551,0;.3584,-6.2529,0;-.433,3.2604,0;-.8726,-4.9988,0;3.039,-4.2609,0;

Duplicates ChEBI1927;ChEBI174824

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1927.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1927.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1927.sdf

Formula	C₁₉H₂₀O₃
MW	296.37
InChIKey	WWFOQQIWOKJBSJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
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	3.09
logP	4.4825
PSA	60.69
MR	91.601
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.45833
PM7_Total_Energy_ev	-3489.18715
PM7_Electronic_Energy_ev	-24085.94776
PM7_Dipole_Debye	2.18032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	344.28
PM7_COSMO_Volue_cubic_ang	376.28
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	2.6489530533429884
OPENEYE_Name	5-[(~{E})-2-(4-hydroxyphenyl)vinyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
SMILES	c1cc(ccc1C=Cc2cc(c(c(c2)O)CC=C(C)C)O)O
Canonical_SMILES	CC(=CCc1c(O)cc(cc1O)/C=C/c1ccc(cc1)O)C
InChI	1/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-9,11-12,20-22H,10H2,1-2H3
InChI_3D	1S/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-9,11-12,20-22H,10H2,1-2H3/b5-4+
AuxInfo	1/0/N:17,18,15,13,14,1,2,3,4,19,5,6,16,7,8,10,9,11,12,20,21,22/E:(1,2)(6,7)(8,9)(11,12)(18,19)(21,22)/rA:42nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;;s3d4;s5d9;d6s9;s7;s8w13;;d15;s16;s16;s9s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;1.7358,-3.0039,0;;.866,-2.5,0;.8661,-4.5052,0;0,2.0104,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;1.8584,-6.2595,0;2.3546,-7.1278,0;3.3546,-7.1322,0;1.8508,-7.9916,0;.8584,-6.2551,0;0,3.0104,0;-.8711,-4.4988,0;2.6056,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;2.1685,-2.7532,0;-.433,-1.25,0;1.299,-1.25,0;2.1103,-5.8276,0;3.3568,-6.6322,0;3.3524,-7.6322,0;3.8546,-7.1344,0;2.2827,-8.2435,0;1.4189,-7.7397,0;1.5989,-8.4235,0;.8562,-6.7551,0;.3584,-6.2529,0;-.433,3.2604,0;-.8726,-4.9988,0;3.039,-4.2609,0;
Duplicates	ChEBI1927;ChEBI174824
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1927.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1927.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1927.sdf