CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190486_s0 (2532718)

Formula C₁₄H₂₀O₅

MW 268.31

InChIKey HGIHDUILBYERQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.0797

PSA 86.99

MR 70.7306

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.00193

PM7_Total_Energy_ev -3466.85181

PM7_Electronic_Energy_ev -24192.24066

PM7_Dipole_Debye 4.7228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -0.104

PM7_COSMO_Area_square_ang 290.45

PM7_COSMO_Volue_cubic_ang 333.32

PM7_Electron_Affinity_ev 0.104

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 9.231

PM7_Global_Hardness_ev 4.6155

PM7_Global_Softness_ev 0.2166612501354133

PM7_Chemical_Potential_ev -4.7195

PM7_Electronigativity_ev 4.7195

PM7_Back_Donation_Energy_ev -1.153875

PM7_Electrophilicity_ev 2.4129217040407323

OPENEYE_Name [(2~{S})-2,3-dihydroxy-2-(2-hydroxy-4-methyl-phenyl)propyl] 2-methylpropanoate

SMILES c1cc(c(cc1C)O)C(CO)(COC(=O)C(C)C)O

Canonical_SMILES OC[C@@](c1ccc(cc1O)C)(COC(=O)C(C)C)O

InChI 1/C14H20O5/c1-9(2)13(17)19-8-14(18,7-15)11-5-4-10(3)6-12(11)16/h4-6,9,15-16,18H,7-8H2,1-3H3

InChI_3D 1S/C14H20O5/c1-9(2)13(17)19-8-14(18,7-15)11-5-4-10(3)6-12(11)16/h4-6,9,15-16,18H,7-8H2,1-3H3/t14-/m0/s1

AuxInfo 1/0/N:9,10,8,1,2,3,11,12,13,4,5,6,7,14,17,16,15,18,19/E:(1,2)/rA:39cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;;;;;s7s9s10;s5s11s12;d7;s6;s11;s14;s7s12;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.2427,4.5997,0;1.7328,-.0038,0;-1.6127,5.9646,0;.1223,4.9697,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-.7452,5.4672,0;-1.735,2.0001,0;-2.2427,4.5967,0;0,3.0104,0;-2.7299,.2651,0;-2.6025,2.4976,0;-.7401,3.7351,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.8614,5.5309,0;-1.364,6.3984,0;-2.0465,6.2133,0;-.1264,4.536,0;.371,5.4035,0;.556,4.721,0;-1.7987,.8839,0;-2.6662,1.3814,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.4965,5.9009,0;.433,3.2604,0;-2.4786,-.1671,0;-3.0348,2.2463,0;

Duplicates CHEMBL5190486_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190486_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190486_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190486_s0.sdf

Formula	C₁₄H₂₀O₅
MW	268.31
InChIKey	HGIHDUILBYERQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.0797
PSA	86.99
MR	70.7306
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.00193
PM7_Total_Energy_ev	-3466.85181
PM7_Electronic_Energy_ev	-24192.24066
PM7_Dipole_Debye	4.7228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-0.104
PM7_COSMO_Area_square_ang	290.45
PM7_COSMO_Volue_cubic_ang	333.32
PM7_Electron_Affinity_ev	0.104
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	9.231
PM7_Global_Hardness_ev	4.6155
PM7_Global_Softness_ev	0.2166612501354133
PM7_Chemical_Potential_ev	-4.7195
PM7_Electronigativity_ev	4.7195
PM7_Back_Donation_Energy_ev	-1.153875
PM7_Electrophilicity_ev	2.4129217040407323
OPENEYE_Name	[(2~{S})-2,3-dihydroxy-2-(2-hydroxy-4-methyl-phenyl)propyl] 2-methylpropanoate
SMILES	c1cc(c(cc1C)O)C(CO)(COC(=O)C(C)C)O
Canonical_SMILES	OC[C@@](c1ccc(cc1O)C)(COC(=O)C(C)C)O
InChI	1/C14H20O5/c1-9(2)13(17)19-8-14(18,7-15)11-5-4-10(3)6-12(11)16/h4-6,9,15-16,18H,7-8H2,1-3H3
InChI_3D	1S/C14H20O5/c1-9(2)13(17)19-8-14(18,7-15)11-5-4-10(3)6-12(11)16/h4-6,9,15-16,18H,7-8H2,1-3H3/t14-/m0/s1
AuxInfo	1/0/N:9,10,8,1,2,3,11,12,13,4,5,6,7,14,17,16,15,18,19/E:(1,2)/rA:39cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;;;;;s7s9s10;s5s11s12;d7;s6;s11;s14;s7s12;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.2427,4.5997,0;1.7328,-.0038,0;-1.6127,5.9646,0;.1223,4.9697,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-.7452,5.4672,0;-1.735,2.0001,0;-2.2427,4.5967,0;0,3.0104,0;-2.7299,.2651,0;-2.6025,2.4976,0;-.7401,3.7351,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.8614,5.5309,0;-1.364,6.3984,0;-2.0465,6.2133,0;-.1264,4.536,0;.371,5.4035,0;.556,4.721,0;-1.7987,.8839,0;-2.6662,1.3814,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.4965,5.9009,0;.433,3.2604,0;-2.4786,-.1671,0;-3.0348,2.2463,0;
Duplicates	CHEMBL5190486_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190486_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190486_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190486_s0.sdf