CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193527 (106859)

Formula C₁₇H₂₂O₅

MW 306.36

InChIKey ANDMAXODDOSMJZ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 3.7368

PSA 97.99

MR 86.7513

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.61495

PM7_Total_Energy_ev -3861.77916

PM7_Electronic_Energy_ev -29031.8737

PM7_Dipole_Debye 1.94866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 315.72

PM7_COSMO_Volue_cubic_ang 389.83

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 2.6850303183275925

OPENEYE_Name 2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-3,4,6-trihydroxy-benzoic acid

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

Canonical_SMILES C/C(=CCc1c(O)c(O)cc(c1C(=O)O)O)/CCC=C(C)C

InChI 1/C17H22O5/c1-10(2)5-4-6-11(3)7-8-12-15(17(21)22)13(18)9-14(19)16(12)20/h5,7,9,18-20H,4,6,8H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C17H22O5/c1-10(2)5-4-6-11(3)7-8-12-15(17(21)22)13(18)9-14(19)16(12)20/h5,7,9,18-20H,4,6,8H2,1-3H3,(H,21,22)/b11-7+

AuxInfo 1/1/N:13,14,12,16,8,17,7,15,1,11,10,3,4,5,2,6,9,19,20,21,18,22/E:(1,2)(21,22)/F:13,14,12,16,8,17,7,15,1,11,10,3,4,5,2,6,9,19,20,21,22,18/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;;;s2;w7;d8;s10;s11;s11;s3s7;s8;s10s16;d9;s4;s5;s6;s9;s1;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;.0118,5.0052,0;1.7328,-.0038,0;2.6054,3.4976,0;.0148,6.0052,0;3.4729,3.995,0;-.8498,6.5078,0;.8823,6.5027,0;1.735,2.0001,0;.8764,4.5027,0;1.7409,4.0001,0;1.7313,-1.0038,0;0,-1,0;-1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;-1.3001,.2469,0;3.0348,2.2463,0;-.4219,4.7565,0;3.7217,3.5613,0;3.2242,4.4288,0;3.9067,4.2437,0;-1.1011,6.0755,0;-1.2821,6.7591,0;-.5985,6.9401,0;.6335,6.9364,0;1.131,6.0689,0;1.316,6.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;.6251,4.0704,0;1.1276,4.935,0;1.9922,4.4324,0;1.4896,3.5679,0;.433,-1.25,0;-2.1673,1.7489,0;-.433,3.2604,0;3.0322,.2444,0;

Duplicates ChEBI193527

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193527.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193527.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193527.sdf

Formula	C₁₇H₂₂O₅
MW	306.36
InChIKey	ANDMAXODDOSMJZ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	3.7368
PSA	97.99
MR	86.7513
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.61495
PM7_Total_Energy_ev	-3861.77916
PM7_Electronic_Energy_ev	-29031.8737
PM7_Dipole_Debye	1.94866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	315.72
PM7_COSMO_Volue_cubic_ang	389.83
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	2.6850303183275925
OPENEYE_Name	2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-3,4,6-trihydroxy-benzoic acid
SMILES	c1c(c(c(c(c1O)O)CC=C(C)CCC=C(C)C)C(=O)O)O
Canonical_SMILES	C/C(=CCc1c(O)c(O)cc(c1C(=O)O)O)/CCC=C(C)C
InChI	1/C17H22O5/c1-10(2)5-4-6-11(3)7-8-12-15(17(21)22)13(18)9-14(19)16(12)20/h5,7,9,18-20H,4,6,8H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C17H22O5/c1-10(2)5-4-6-11(3)7-8-12-15(17(21)22)13(18)9-14(19)16(12)20/h5,7,9,18-20H,4,6,8H2,1-3H3,(H,21,22)/b11-7+
AuxInfo	1/1/N:13,14,12,16,8,17,7,15,1,11,10,3,4,5,2,6,9,19,20,21,18,22/E:(1,2)(21,22)/F:13,14,12,16,8,17,7,15,1,11,10,3,4,5,2,6,9,19,20,21,22,18/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;;;s2;w7;d8;s10;s11;s11;s3s7;s8;s10s16;d9;s4;s5;s6;s9;s1;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;.0118,5.0052,0;1.7328,-.0038,0;2.6054,3.4976,0;.0148,6.0052,0;3.4729,3.995,0;-.8498,6.5078,0;.8823,6.5027,0;1.735,2.0001,0;.8764,4.5027,0;1.7409,4.0001,0;1.7313,-1.0038,0;0,-1,0;-1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;-1.3001,.2469,0;3.0348,2.2463,0;-.4219,4.7565,0;3.7217,3.5613,0;3.2242,4.4288,0;3.9067,4.2437,0;-1.1011,6.0755,0;-1.2821,6.7591,0;-.5985,6.9401,0;.6335,6.9364,0;1.131,6.0689,0;1.316,6.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;.6251,4.0704,0;1.1276,4.935,0;1.9922,4.4324,0;1.4896,3.5679,0;.433,-1.25,0;-2.1673,1.7489,0;-.433,3.2604,0;3.0322,.2444,0;
Duplicates	ChEBI193527
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193527.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193527.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193527.sdf