CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10135_t0 (4673)

Formula C₁₇H₂₄O₄

MW 292.37

InChIKey KMNVXQHNIWUUSE-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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.442

PSA 63.6

MR 83.586

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.58223

PM7_Total_Energy_ev -3593.57033

PM7_Electronic_Energy_ev -27647.85718

PM7_Dipole_Debye 3.65032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.001

PM7_COSMO_Area_square_ang 306.2

PM7_COSMO_Volue_cubic_ang 393.93

PM7_Electron_Affinity_ev 0.001

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.3155

PM7_Electronigativity_ev 4.3155

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.1582501158882836

OPENEYE_Name 1-(4-hydroxy-3-methoxy-phenyl)decane-3,5-dione

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

Canonical_SMILES CCCCCC(=O)CC(=O)CCc1ccc(c(c1)OC)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/h8,10-11,20H,3-7,9,12H2,1-2H3

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/h8,10-11,20H,3-7,9,12H2,1-2H3

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;s7s8;s7s11;s8;s9;s14;s15s16;d7;d8;s5;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;5.1969,-.0088,0;5.2042,4.9912,0;.866,3.5104,0;1.7328,-.0038,0;4.3301,-.5075,0;2.5981,-.505,0;5.1983,.9912,0;5.2027,3.9912,0;5.1998,1.9912,0;5.2013,2.9912,0;3.4619,-2.0063,0;6.0622,-.51,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.7042,4.9919,0;5.7042,4.9905,0;5.2049,5.4912,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;4.0808,-.0741,0;4.5795,-.9409,0;2.8487,-.0724,0;2.3475,-.9377,0;4.6983,.9919,0;5.6983,.9905,0;5.7027,3.9905,0;4.7027,3.9919,0;4.6998,1.9919,0;5.6998,1.9905,0;5.7012,2.9905,0;4.7013,2.9919,0;-2.1673,1.7489,0;

Duplicates ChEBI10135_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10135_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10135_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10135_t0.sdf

Formula	C₁₇H₂₄O₄
MW	292.37
InChIKey	KMNVXQHNIWUUSE-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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.442
PSA	63.6
MR	83.586
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.58223
PM7_Total_Energy_ev	-3593.57033
PM7_Electronic_Energy_ev	-27647.85718
PM7_Dipole_Debye	3.65032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.001
PM7_COSMO_Area_square_ang	306.2
PM7_COSMO_Volue_cubic_ang	393.93
PM7_Electron_Affinity_ev	0.001
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.3155
PM7_Electronigativity_ev	4.3155
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.1582501158882836
OPENEYE_Name	1-(4-hydroxy-3-methoxy-phenyl)decane-3,5-dione
SMILES	c1cc(c(cc1CCC(=O)CC(=O)CCCCC)OC)O
Canonical_SMILES	CCCCCC(=O)CC(=O)CCc1ccc(c(c1)OC)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/h8,10-11,20H,3-7,9,12H2,1-2H3
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/h8,10-11,20H,3-7,9,12H2,1-2H3
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;s7s8;s7s11;s8;s9;s14;s15s16;d7;d8;s5;s6s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;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;5.1969,-.0088,0;5.2042,4.9912,0;.866,3.5104,0;1.7328,-.0038,0;4.3301,-.5075,0;2.5981,-.505,0;5.1983,.9912,0;5.2027,3.9912,0;5.1998,1.9912,0;5.2013,2.9912,0;3.4619,-2.0063,0;6.0622,-.51,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.7042,4.9919,0;5.7042,4.9905,0;5.2049,5.4912,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;4.0808,-.0741,0;4.5795,-.9409,0;2.8487,-.0724,0;2.3475,-.9377,0;4.6983,.9919,0;5.6983,.9905,0;5.7027,3.9905,0;4.7027,3.9919,0;4.6998,1.9919,0;5.6998,1.9905,0;5.7012,2.9905,0;4.7013,2.9919,0;-2.1673,1.7489,0;
Duplicates	ChEBI10135_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10135_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10135_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10135_t0.sdf