CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192119 (105780)

Formula C₁₆H₂₂O₄

MW 278.35

InChIKey YTVYDQKLMJPYFQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 2.7932

PSA 80.92

MR 81.1128

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.84636

PM7_Total_Energy_ev -3443.39395

PM7_Electronic_Energy_ev -24369.49685

PM7_Dipole_Debye 2.88127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev 0.145

PM7_COSMO_Area_square_ang 321.4

PM7_COSMO_Volue_cubic_ang 357.11

PM7_Electron_Affinity_ev -0.145

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 8.987

PM7_Global_Hardness_ev 4.4935

PM7_Global_Softness_ev 0.22254367419606097

PM7_Chemical_Potential_ev -4.3485

PM7_Electronigativity_ev 4.3485

PM7_Back_Donation_Energy_ev -1.123375

PM7_Electrophilicity_ev 2.104089490374986

OPENEYE_Name 2-[(~{E})-4-hydroxy-3-methyl-but-2-enyl]-4-(3-methylbut-2-enyl)benzene-1,3,5-triol

SMILES c1c(c(c(c(c1O)CC=C(C)CO)O)CC=C(C)C)O

Canonical_SMILES OC/C(=C/Cc1c(O)cc(c(c1O)CC=C(C)C)O)/C

InChI 1/C16H22O4/c1-10(2)4-6-12-14(18)8-15(19)13(16(12)20)7-5-11(3)9-17/h4-5,8,17-20H,6-7,9H2,1-3H3

InChI_3D 1S/C16H22O4/c1-10(2)4-6-12-14(18)8-15(19)13(16(12)20)7-5-11(3)9-17/h4-5,8,17-20H,6-7,9H2,1-3H3/b11-5+

AuxInfo 1/0/N:11,12,13,7,8,14,15,1,16,9,10,2,3,4,5,6,20,17,18,19/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;d7;w8;s9;s9;s10;s2s7;s3s8;s10;s4;s5;s6;s16;s1;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-3.467,1.995,0;3.467,1.995,0;-4.3345,2.4925,0;-3.4641,.995,0;4.3345,2.4925,0;-1.735,2.0001,0;1.735,2.0001,0;3.4641,.995,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.4611,-.005,0;0,-.5,0;-2.604,2.9976,0;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;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9641,.9936,0;2.9641,.9965,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;3.8934,-.2562,0;

Duplicates ChEBI192119

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192119.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192119.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192119.sdf

Formula	C₁₆H₂₂O₄
MW	278.35
InChIKey	YTVYDQKLMJPYFQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	2.7932
PSA	80.92
MR	81.1128
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.84636
PM7_Total_Energy_ev	-3443.39395
PM7_Electronic_Energy_ev	-24369.49685
PM7_Dipole_Debye	2.88127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	0.145
PM7_COSMO_Area_square_ang	321.4
PM7_COSMO_Volue_cubic_ang	357.11
PM7_Electron_Affinity_ev	-0.145
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	8.987
PM7_Global_Hardness_ev	4.4935
PM7_Global_Softness_ev	0.22254367419606097
PM7_Chemical_Potential_ev	-4.3485
PM7_Electronigativity_ev	4.3485
PM7_Back_Donation_Energy_ev	-1.123375
PM7_Electrophilicity_ev	2.104089490374986
OPENEYE_Name	2-[(~{E})-4-hydroxy-3-methyl-but-2-enyl]-4-(3-methylbut-2-enyl)benzene-1,3,5-triol
SMILES	c1c(c(c(c(c1O)CC=C(C)CO)O)CC=C(C)C)O
Canonical_SMILES	OC/C(=C/Cc1c(O)cc(c(c1O)CC=C(C)C)O)/C
InChI	1/C16H22O4/c1-10(2)4-6-12-14(18)8-15(19)13(16(12)20)7-5-11(3)9-17/h4-5,8,17-20H,6-7,9H2,1-3H3
InChI_3D	1S/C16H22O4/c1-10(2)4-6-12-14(18)8-15(19)13(16(12)20)7-5-11(3)9-17/h4-5,8,17-20H,6-7,9H2,1-3H3/b11-5+
AuxInfo	1/0/N:11,12,13,7,8,14,15,1,16,9,10,2,3,4,5,6,20,17,18,19/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;d7;w8;s9;s9;s10;s2s7;s3s8;s10;s4;s5;s6;s16;s1;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-3.467,1.995,0;3.467,1.995,0;-4.3345,2.4925,0;-3.4641,.995,0;4.3345,2.4925,0;-1.735,2.0001,0;1.735,2.0001,0;3.4641,.995,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.4611,-.005,0;0,-.5,0;-2.604,2.9976,0;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;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;3.9641,.9936,0;2.9641,.9965,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;3.8934,-.2562,0;
Duplicates	ChEBI192119
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192119.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192119.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192119.sdf