CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189383_s0 (103621)

Formula C₁₈H₂₈O₄

MW 308.42

InChIKey QZJWPGBULYDTPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 3.9065

PSA 66.76

MR 88.9763

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.88127

PM7_Total_Energy_ev -3771.33882

PM7_Electronic_Energy_ev -26458.39612

PM7_Dipole_Debye 2.26043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 383.64

PM7_COSMO_Volue_cubic_ang 410.92

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 9.156

PM7_Global_Hardness_ev 4.578

PM7_Global_Softness_ev 0.218435998252512

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -1.1445

PM7_Electrophilicity_ev 2.7930590869375274

OPENEYE_Name [(3~{S})-3-hydroxy-9-methyl-decyl] 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)OCCC(CCCCCC(C)C)O)O

Canonical_SMILES O[C@@H](CCCCCC(C)C)CCOC(=O)c1ccc(cc1)O

InChI 1/C18H28O4/c1-14(2)6-4-3-5-7-16(19)12-13-22-18(21)15-8-10-17(20)11-9-15/h8-11,14,16,19-20H,3-7,12-13H2,1-2H3

InChI_3D 1S/C18H28O4/c1-14(2)6-4-3-5-7-16(19)12-13-22-18(21)15-8-10-17(20)11-9-15/h8-11,14,16,19-20H,3-7,12-13H2,1-2H3/t16-/m0/s1

AuxInfo 1/0/N:8,9,10,11,12,13,14,1,2,3,4,15,16,17,5,18,6,7,21,20,19,22/E:(1,2)(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s11;s12;;s15;s8s9s13;s14s15;d7;s6;s18;s7s16;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;3.866,-6.5,0;4.866,-7.5,0;.866,-7.5,0;1.866,-7.5,0;.866,-6.5,0;2.866,-7.5,0;.866,-5.5,0;.866,-3.5,0;.866,-2.5,0;3.866,-7.5,0;.866,-4.5,0;-.866,-1.5,0;0,3.0104,0;-.134,-4.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.366,-6.5,0;4.366,-6.5,0;3.866,-6,0;4.866,-7,0;4.866,-8,0;5.366,-7.5,0;.366,-7.5,0;.866,-8,0;1.866,-7,0;1.866,-8,0;.366,-6.5,0;1.366,-6.5,0;2.866,-7,0;2.866,-8,0;.366,-5.5,0;1.366,-5.5,0;1.366,-3.5,0;.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;3.866,-8,0;1.366,-4.5,0;-.433,3.2604,0;-.384,-4.933,0;

Duplicates ChEBI189383_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189383_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189383_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189383_s0.sdf

Formula	C₁₈H₂₈O₄
MW	308.42
InChIKey	QZJWPGBULYDTPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	3.9065
PSA	66.76
MR	88.9763
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.88127
PM7_Total_Energy_ev	-3771.33882
PM7_Electronic_Energy_ev	-26458.39612
PM7_Dipole_Debye	2.26043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	383.64
PM7_COSMO_Volue_cubic_ang	410.92
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	9.156
PM7_Global_Hardness_ev	4.578
PM7_Global_Softness_ev	0.218435998252512
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-1.1445
PM7_Electrophilicity_ev	2.7930590869375274
OPENEYE_Name	[(3~{S})-3-hydroxy-9-methyl-decyl] 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)OCCC(CCCCCC(C)C)O)O
Canonical_SMILES	O[C@@H](CCCCCC(C)C)CCOC(=O)c1ccc(cc1)O
InChI	1/C18H28O4/c1-14(2)6-4-3-5-7-16(19)12-13-22-18(21)15-8-10-17(20)11-9-15/h8-11,14,16,19-20H,3-7,12-13H2,1-2H3
InChI_3D	1S/C18H28O4/c1-14(2)6-4-3-5-7-16(19)12-13-22-18(21)15-8-10-17(20)11-9-15/h8-11,14,16,19-20H,3-7,12-13H2,1-2H3/t16-/m0/s1
AuxInfo	1/0/N:8,9,10,11,12,13,14,1,2,3,4,15,16,17,5,18,6,7,21,20,19,22/E:(1,2)(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s11;s12;;s15;s8s9s13;s14s15;d7;s6;s18;s7s16;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;3.866,-6.5,0;4.866,-7.5,0;.866,-7.5,0;1.866,-7.5,0;.866,-6.5,0;2.866,-7.5,0;.866,-5.5,0;.866,-3.5,0;.866,-2.5,0;3.866,-7.5,0;.866,-4.5,0;-.866,-1.5,0;0,3.0104,0;-.134,-4.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.366,-6.5,0;4.366,-6.5,0;3.866,-6,0;4.866,-7,0;4.866,-8,0;5.366,-7.5,0;.366,-7.5,0;.866,-8,0;1.866,-7,0;1.866,-8,0;.366,-6.5,0;1.366,-6.5,0;2.866,-7,0;2.866,-8,0;.366,-5.5,0;1.366,-5.5,0;1.366,-3.5,0;.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;3.866,-8,0;1.366,-4.5,0;-.433,3.2604,0;-.384,-4.933,0;
Duplicates	ChEBI189383_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189383_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189383_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189383_s0.sdf