CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10135_t1 (4674)

Formula C₁₇H₂₄O₄

MW 292.37

InChIKey GLDLHWDGRIFOKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.9247

PSA 66.76

MR 84.4838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.89333

PM7_Total_Energy_ev -3593.5712

PM7_Electronic_Energy_ev -27590.67868

PM7_Dipole_Debye 0.93089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.032

PM7_COSMO_Area_square_ang 305.73

PM7_COSMO_Volue_cubic_ang 391.66

PM7_Electron_Affinity_ev 0.032

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -4.398

PM7_Electronigativity_ev 4.398

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 2.2151172698121853

OPENEYE_Name (~{Z})-3-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)dec-3-en-5-one

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

Canonical_SMILES CCCCCC(=O)/C=C(/CCc1ccc(c(c1)OC)O)O

InChI 1/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-12,19-20H,3-7,9H2,1-2H3

InChI_3D 1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-12,19-20H,3-7,9H2,1-2H3/b15-12-

AuxInfo 1/0/N:9,10,15,17,16,14,11,1,13,2,3,12,4,8,7,5,6,19,18,20,21/rA:45nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;w7s8;s7s11;s8;s9;s14;s15s16;s7;d8;s5;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;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;5.1954,-1.0088,0;9.5292,1.4849,0;.866,3.5104,0;1.7328,-.0038,0;4.3301,-.5075,0;2.5981,-.505,0;6.0622,-.51,0;8.6624,.9862,0;6.9289,-.0113,0;7.7957,.4875,0;3.4619,-2.0063,0;5.194,-2.0088,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.2798,1.9183,0;9.7786,1.0516,0;9.9626,1.7343,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;4.3309,-.0075,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8128,-.0767,0;6.3116,-.9434,0;8.9118,.5528,0;8.4131,1.4196,0;6.6796,.4221,0;7.1783,-.4447,0;8.0451,.0541,0;7.5463,.9208,0;3.8946,-2.2569,0;-2.1673,1.7489,0;

Duplicates ChEBI10135_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10135_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10135_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10135_t1.sdf

Formula	C₁₇H₂₄O₄
MW	292.37
InChIKey	GLDLHWDGRIFOKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.9247
PSA	66.76
MR	84.4838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.89333
PM7_Total_Energy_ev	-3593.5712
PM7_Electronic_Energy_ev	-27590.67868
PM7_Dipole_Debye	0.93089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.032
PM7_COSMO_Area_square_ang	305.73
PM7_COSMO_Volue_cubic_ang	391.66
PM7_Electron_Affinity_ev	0.032
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-4.398
PM7_Electronigativity_ev	4.398
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	2.2151172698121853
OPENEYE_Name	(~{Z})-3-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)dec-3-en-5-one
SMILES	c1cc(c(cc1CCC(=CC(=O)CCCCC)O)OC)O
Canonical_SMILES	CCCCCC(=O)/C=C(/CCc1ccc(c(c1)OC)O)O
InChI	1/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-12,19-20H,3-7,9H2,1-2H3
InChI_3D	1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-12,19-20H,3-7,9H2,1-2H3/b15-12-
AuxInfo	1/0/N:9,10,15,17,16,14,11,1,13,2,3,12,4,8,7,5,6,19,18,20,21/rA:45nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;w7s8;s7s11;s8;s9;s14;s15s16;s7;d8;s5;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;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;5.1954,-1.0088,0;9.5292,1.4849,0;.866,3.5104,0;1.7328,-.0038,0;4.3301,-.5075,0;2.5981,-.505,0;6.0622,-.51,0;8.6624,.9862,0;6.9289,-.0113,0;7.7957,.4875,0;3.4619,-2.0063,0;5.194,-2.0088,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.2798,1.9183,0;9.7786,1.0516,0;9.9626,1.7343,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;4.3309,-.0075,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8128,-.0767,0;6.3116,-.9434,0;8.9118,.5528,0;8.4131,1.4196,0;6.6796,.4221,0;7.1783,-.4447,0;8.0451,.0541,0;7.5463,.9208,0;3.8946,-2.2569,0;-2.1673,1.7489,0;
Duplicates	ChEBI10135_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10135_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10135_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10135_t1.sdf