CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183070_s0 (97947)

Formula C₂₁H₂₄O₅

MW 356.42

InChIKey KIRQMFOOLNMKGC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.6297

PSA 97.99

MR 102.836

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.53723

PM7_Total_Energy_ev -4379.75137

PM7_Electronic_Energy_ev -33855.68409

PM7_Dipole_Debye 3.89811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 381.25

PM7_COSMO_Volue_cubic_ang 446.56

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 2.632840315560392

OPENEYE_Name 3-[(~{E},3~{R})-5-(2,5-dihydroxyphenyl)-3-hydroxy-3-methyl-pent-4-enyl]-6-hydroxy-2,4-dimethyl-benzaldehyde

SMILES c1cc(c(cc1O)C=CC(C)(CCc2c(cc(c(c2C)C=O)O)C)O)O

Canonical_SMILES O=Cc1c(O)cc(c(c1C)CC[C@](/C=C/c1cc(O)ccc1O)(O)C)C

InChI 1/C21H24O5/c1-13-10-20(25)18(12-22)14(2)17(13)7-9-21(3,26)8-6-15-11-16(23)4-5-19(15)24/h4-6,8,10-12,23-26H,7,9H2,1-3H3

InChI_3D 1S/C21H24O5/c1-13-10-20(25)18(12-22)14(2)17(13)7-9-21(3,26)8-6-15-11-16(23)4-5-19(15)24/h4-6,8,10-12,23-26H,7,9H2,1-3H3/b8-6+/t21-/m0/s1

AuxInfo 1/0/N:16,17,18,1,2,13,19,15,20,4,3,14,7,8,5,10,9,6,11,12,21,22,23,24,25,26/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;d4;s6;s7d8;s1d3;s2d5;s4d6;s5;s6;w13;s7;s8;;s9;s19;s15s18s20;d14;s10;s11;s12;s21;s1;s2;s3;s4;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;1.1182,7.8352,0;.8675,1.5027,0;-.3869,6.9721,0;1.6182,6.9632,0;.1131,6.1001,0;1.1131,6.1001,0;;0,2.0104,0;.1131,7.8441,0;1.735,2.0001,0;-1.3869,6.9721,0;1.7379,3.0001,0;2.6182,6.9588,0;-.7642,4.5859,0;3.1029,2.6301,0;1.6106,5.2326,0;2.108,4.3651,0;2.6054,3.4976,0;-1.8869,6.1061,0;0,-1,0;0,3.0104,0;-.3844,8.7116,0;3.4729,3.995,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3707,8.2667,0;2.1673,1.7489,0;-1.6369,7.4051,0;1.3057,3.2514,0;2.616,6.4588,0;2.6204,7.4588,0;3.1182,6.9566,0;-.3315,4.3352,0;-1.1968,4.8365,0;-1.0148,4.1533,0;2.6691,2.3814,0;3.5366,2.8788,0;3.3516,2.1963,0;1.1768,4.9839,0;2.0443,5.4813,0;1.6743,4.1164,0;2.5418,4.6138,0;.433,-1.25,0;-.433,3.2604,0;-.1331,9.1439,0;3.9052,3.7437,0;

Duplicates ChEBI183070_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183070_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183070_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183070_s0.sdf

Formula	C₂₁H₂₄O₅
MW	356.42
InChIKey	KIRQMFOOLNMKGC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.6297
PSA	97.99
MR	102.836
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.53723
PM7_Total_Energy_ev	-4379.75137
PM7_Electronic_Energy_ev	-33855.68409
PM7_Dipole_Debye	3.89811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	381.25
PM7_COSMO_Volue_cubic_ang	446.56
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	2.632840315560392
OPENEYE_Name	3-[(~{E},3~{R})-5-(2,5-dihydroxyphenyl)-3-hydroxy-3-methyl-pent-4-enyl]-6-hydroxy-2,4-dimethyl-benzaldehyde
SMILES	c1cc(c(cc1O)C=CC(C)(CCc2c(cc(c(c2C)C=O)O)C)O)O
Canonical_SMILES	O=Cc1c(O)cc(c(c1C)CC[C@](/C=C/c1cc(O)ccc1O)(O)C)C
InChI	1/C21H24O5/c1-13-10-20(25)18(12-22)14(2)17(13)7-9-21(3,26)8-6-15-11-16(23)4-5-19(15)24/h4-6,8,10-12,23-26H,7,9H2,1-3H3
InChI_3D	1S/C21H24O5/c1-13-10-20(25)18(12-22)14(2)17(13)7-9-21(3,26)8-6-15-11-16(23)4-5-19(15)24/h4-6,8,10-12,23-26H,7,9H2,1-3H3/b8-6+/t21-/m0/s1
AuxInfo	1/0/N:16,17,18,1,2,13,19,15,20,4,3,14,7,8,5,10,9,6,11,12,21,22,23,24,25,26/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;d4;s6;s7d8;s1d3;s2d5;s4d6;s5;s6;w13;s7;s8;;s9;s19;s15s18s20;d14;s10;s11;s12;s21;s1;s2;s3;s4;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;1.1182,7.8352,0;.8675,1.5027,0;-.3869,6.9721,0;1.6182,6.9632,0;.1131,6.1001,0;1.1131,6.1001,0;;0,2.0104,0;.1131,7.8441,0;1.735,2.0001,0;-1.3869,6.9721,0;1.7379,3.0001,0;2.6182,6.9588,0;-.7642,4.5859,0;3.1029,2.6301,0;1.6106,5.2326,0;2.108,4.3651,0;2.6054,3.4976,0;-1.8869,6.1061,0;0,-1,0;0,3.0104,0;-.3844,8.7116,0;3.4729,3.995,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3707,8.2667,0;2.1673,1.7489,0;-1.6369,7.4051,0;1.3057,3.2514,0;2.616,6.4588,0;2.6204,7.4588,0;3.1182,6.9566,0;-.3315,4.3352,0;-1.1968,4.8365,0;-1.0148,4.1533,0;2.6691,2.3814,0;3.5366,2.8788,0;3.3516,2.1963,0;1.1768,4.9839,0;2.0443,5.4813,0;1.6743,4.1164,0;2.5418,4.6138,0;.433,-1.25,0;-.433,3.2604,0;-.1331,9.1439,0;3.9052,3.7437,0;
Duplicates	ChEBI183070_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183070_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183070_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183070_s0.sdf