CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10136 (4675)

Formula C₁₇H₂₆O₄

MW 294.39

InChIKey NLDDIKRKFXEWBK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 12

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 3

logP 3.2338

PSA 66.76

MR 84.5478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.58148

PM7_Total_Energy_ev -3620.86326

PM7_Electronic_Energy_ev -25284.33818

PM7_Dipole_Debye 3.95066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 363

PM7_COSMO_Volue_cubic_ang 389.03

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 8.614

PM7_Global_Hardness_ev 4.307

PM7_Global_Softness_ev 0.23218017181332715

PM7_Chemical_Potential_ev -4.233

PM7_Electronigativity_ev 4.233

PM7_Back_Donation_Energy_ev -1.07675

PM7_Electrophilicity_ev 2.080135709310425

OPENEYE_Name (5~{S})-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)decan-3-one

SMILES c1cc(c(cc1CCC(=O)CC(CCCCC)O)OC)O

Canonical_SMILES CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O

InChI 1/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3

InChI_3D 1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:8,9,13,14,15,16,10,1,11,2,3,12,4,17,7,5,6,20,18,19,21/rA:47cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s7s10;s7;s8;s13;s14;s15;s12s16;d7;s5;s17;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;9.5306,2.4849,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;8.6639,1.9862,0;7.7971,1.4874,0;6.9304,.9887,0;6.0636,.49,0;5.1969,-.0088,0;3.4619,-2.0063,0;-1.735,2.0001,0;5.6956,-.8755,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.78,2.0516,0;9.2813,2.9183,0;9.964,2.7343,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.5795,-.9409,0;4.0808,-.0741,0;8.4145,2.4196,0;8.9133,1.5528,0;7.5478,1.9208,0;8.0465,1.0541,0;6.681,1.4221,0;7.1798,.5553,0;5.8143,.9233,0;6.313,.0566,0;4.9475,.4246,0;-2.1673,1.7489,0;5.445,-1.3082,0;

Duplicates ChEBI10136;ChEBI181480

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10136.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10136.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10136.sdf

Formula	C₁₇H₂₆O₄
MW	294.39
InChIKey	NLDDIKRKFXEWBK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	12
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	3
logP	3.2338
PSA	66.76
MR	84.5478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.58148
PM7_Total_Energy_ev	-3620.86326
PM7_Electronic_Energy_ev	-25284.33818
PM7_Dipole_Debye	3.95066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	363
PM7_COSMO_Volue_cubic_ang	389.03
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	8.614
PM7_Global_Hardness_ev	4.307
PM7_Global_Softness_ev	0.23218017181332715
PM7_Chemical_Potential_ev	-4.233
PM7_Electronigativity_ev	4.233
PM7_Back_Donation_Energy_ev	-1.07675
PM7_Electrophilicity_ev	2.080135709310425
OPENEYE_Name	(5~{S})-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)decan-3-one
SMILES	c1cc(c(cc1CCC(=O)CC(CCCCC)O)OC)O
Canonical_SMILES	CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O
InChI	1/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
InChI_3D	1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:8,9,13,14,15,16,10,1,11,2,3,12,4,17,7,5,6,20,18,19,21/rA:47cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4;s7s10;s7;s8;s13;s14;s15;s12s16;d7;s5;s17;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;9.5306,2.4849,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;8.6639,1.9862,0;7.7971,1.4874,0;6.9304,.9887,0;6.0636,.49,0;5.1969,-.0088,0;3.4619,-2.0063,0;-1.735,2.0001,0;5.6956,-.8755,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.78,2.0516,0;9.2813,2.9183,0;9.964,2.7343,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.5795,-.9409,0;4.0808,-.0741,0;8.4145,2.4196,0;8.9133,1.5528,0;7.5478,1.9208,0;8.0465,1.0541,0;6.681,1.4221,0;7.1798,.5553,0;5.8143,.9233,0;6.313,.0566,0;4.9475,.4246,0;-2.1673,1.7489,0;5.445,-1.3082,0;
Duplicates	ChEBI10136;ChEBI181480
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10136.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10136.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10136.sdf