CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193327 (106681)

Formula C₁₉H₂₀O₅

MW 328.36

InChIKey JXDAZSBDJMZHPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 3.8937

PSA 101.15

MR 95.647

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.85069

PM7_Total_Energy_ev -4080.00223

PM7_Electronic_Energy_ev -28764.52822

PM7_Dipole_Debye 5.19921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 360.33

PM7_COSMO_Volue_cubic_ang 397.06

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 2.4732958001448226

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

SMILES c1c(cc(c(c1O)CC=C(C)C)O)C=Cc2c(cc(cc2O)O)O

Canonical_SMILES CC(=CCc1c(O)cc(cc1O)/C=C/c1c(O)cc(cc1O)O)C

InChI 1/C19H20O5/c1-11(2)3-5-14-16(21)7-12(8-17(14)22)4-6-15-18(23)9-13(20)10-19(15)24/h3-4,6-10,20-24H,5H2,1-2H3

InChI_3D 1S/C19H20O5/c1-11(2)3-5-14-16(21)7-12(8-17(14)22)4-6-15-18(23)9-13(20)10-19(15)24/h3-4,6-10,20-24H,5H2,1-2H3/b6-4+

AuxInfo 1/0/N:17,18,15,13,19,14,1,2,3,4,16,5,10,7,6,8,9,11,12,22,20,21,23,24/E:(1,2)(7,8)(9,10)(16,17)(18,19)(21,22)(23,24)/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;;s1d7;d2s7;d3s4;s3d6;d4s6;s5;s6w13;;d15;s16;s16;s7s15;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:;-.8675,1.5027,0;-3.4575,-3.0115,0;-4.3316,-1.5126,0;-.8675,.4975,0;-2.5966,-1.505,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.3272,-2.5178,0;-2.5922,-2.5102,0;-3.4664,-1.0011,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;2.6025,2.4976,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-5.1903,-3.0229,0;-1.7247,-3.0076,0;-3.4708,-.0011,0;0,-.5,0;-1.3012,1.7514,0;-3.4553,-3.5115,0;-4.7665,-1.2658,0;-2.1662,.2456,0;-1.298,-1.2531,0;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;2.1662,.2456,0;-.433,3.2604,0;-5.1874,-3.5229,0;-1.2925,-2.7564,0;-3.9049,.2469,0;

Duplicates ChEBI193327

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193327.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193327.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193327.sdf

Formula	C₁₉H₂₀O₅
MW	328.36
InChIKey	JXDAZSBDJMZHPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	3.8937
PSA	101.15
MR	95.647
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.85069
PM7_Total_Energy_ev	-4080.00223
PM7_Electronic_Energy_ev	-28764.52822
PM7_Dipole_Debye	5.19921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	360.33
PM7_COSMO_Volue_cubic_ang	397.06
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	2.4732958001448226
OPENEYE_Name	2-[(~{E})-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]vinyl]benzene-1,3,5-triol
SMILES	c1c(cc(c(c1O)CC=C(C)C)O)C=Cc2c(cc(cc2O)O)O
Canonical_SMILES	CC(=CCc1c(O)cc(cc1O)/C=C/c1c(O)cc(cc1O)O)C
InChI	1/C19H20O5/c1-11(2)3-5-14-16(21)7-12(8-17(14)22)4-6-15-18(23)9-13(20)10-19(15)24/h3-4,6-10,20-24H,5H2,1-2H3
InChI_3D	1S/C19H20O5/c1-11(2)3-5-14-16(21)7-12(8-17(14)22)4-6-15-18(23)9-13(20)10-19(15)24/h3-4,6-10,20-24H,5H2,1-2H3/b6-4+
AuxInfo	1/0/N:17,18,15,13,19,14,1,2,3,4,16,5,10,7,6,8,9,11,12,22,20,21,23,24/E:(1,2)(7,8)(9,10)(16,17)(18,19)(21,22)(23,24)/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;;s1d7;d2s7;d3s4;s3d6;d4s6;s5;s6w13;;d15;s16;s16;s7s15;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s24;/rC:;-.8675,1.5027,0;-3.4575,-3.0115,0;-4.3316,-1.5126,0;-.8675,.4975,0;-2.5966,-1.505,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-4.3272,-2.5178,0;-2.5922,-2.5102,0;-3.4664,-1.0011,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;2.6025,2.4976,0;3.467,1.995,0;4.3345,2.4925,0;3.4641,.995,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-5.1903,-3.0229,0;-1.7247,-3.0076,0;-3.4708,-.0011,0;0,-.5,0;-1.3012,1.7514,0;-3.4553,-3.5115,0;-4.7665,-1.2658,0;-2.1662,.2456,0;-1.298,-1.2531,0;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;2.1662,.2456,0;-.433,3.2604,0;-5.1874,-3.5229,0;-1.2925,-2.7564,0;-3.9049,.2469,0;
Duplicates	ChEBI193327
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193327.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193327.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193327.sdf