CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5678 (2430)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey HYQNKKAJVPMBDR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.4092

PSA 37.3

MR 72.5568

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.98617

PM7_Total_Energy_ev -2757.82852

PM7_Electronic_Energy_ev -19789.48122

PM7_Dipole_Debye 6.23366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.304

PM7_LUMO_Energy_ev -0.237

PM7_COSMO_Area_square_ang 288.84

PM7_COSMO_Volue_cubic_ang 328.83

PM7_Electron_Affinity_ev 0.237

PM7_Ionization_Energy_ev 9.304

PM7_Energy_Gap_ev 9.067

PM7_Global_Hardness_ev 4.5335

PM7_Global_Softness_ev 0.22058012573067168

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -1.133375

PM7_Electrophilicity_ev 2.509944882541083

OPENEYE_Name (6~{S})-6-[(1~{S})-1-hydroxy-1,5-dimethyl-hex-4-enyl]-3-methyl-cyclohex-2-en-1-one

SMILES C1=C(CCC(C1=O)C(C)(CCC=C(C)C)O)C

Canonical_SMILES CC(=CCC[C@@]([C@@H]1CCC(=CC1=O)C)(O)C)C

InChI 1/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3

InChI_3D 1S/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3/t13-,15+/m1/s1

AuxInfo 1/0/N:10,11,9,12,13,4,6,7,14,1,5,2,8,3,15,16,17/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;s3s7;s2;s5;s5;;s4;s13;s8s12s14;d3;s15;s1;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;/rC:.8675,-.4975,0;;1.735,0,0;5.155,1.6102,0;5.3248,.6247,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;-.8653,-.5013,0;6.2631,.279,0;4.5562,-.0151,0;1.4017,2.993,0;4.2167,1.9559,0;3.2783,2.3016,0;2.34,2.6473,0;2.6003,-.5013,0;2.6857,3.5856,0;.8675,-.9975,0;5.5393,1.93,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;6.436,.7481,0;6.0903,-.1902,0;6.7323,.1061,0;4.8761,-.3994,0;4.2363,.3692,0;4.1719,-.335,0;1.2288,2.5238,0;1.5745,3.4622,0;.9325,3.1659,0;4.0438,1.4867,0;4.3895,2.425,0;3.1055,1.8324,0;3.4512,2.7707,0;2.3658,3.9699,0;

Duplicates ChEBI5678

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5678.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	HYQNKKAJVPMBDR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.4092
PSA	37.3
MR	72.5568
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.98617
PM7_Total_Energy_ev	-2757.82852
PM7_Electronic_Energy_ev	-19789.48122
PM7_Dipole_Debye	6.23366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.304
PM7_LUMO_Energy_ev	-0.237
PM7_COSMO_Area_square_ang	288.84
PM7_COSMO_Volue_cubic_ang	328.83
PM7_Electron_Affinity_ev	0.237
PM7_Ionization_Energy_ev	9.304
PM7_Energy_Gap_ev	9.067
PM7_Global_Hardness_ev	4.5335
PM7_Global_Softness_ev	0.22058012573067168
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-1.133375
PM7_Electrophilicity_ev	2.509944882541083
OPENEYE_Name	(6~{S})-6-[(1~{S})-1-hydroxy-1,5-dimethyl-hex-4-enyl]-3-methyl-cyclohex-2-en-1-one
SMILES	C1=C(CCC(C1=O)C(C)(CCC=C(C)C)O)C
Canonical_SMILES	CC(=CCC[C@@]([C@@H]1CCC(=CC1=O)C)(O)C)C
InChI	1/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3
InChI_3D	1S/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3/t13-,15+/m1/s1
AuxInfo	1/0/N:10,11,9,12,13,4,6,7,14,1,5,2,8,3,15,16,17/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s6;s3s7;s2;s5;s5;;s4;s13;s8s12s14;d3;s15;s1;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;/rC:.8675,-.4975,0;;1.735,0,0;5.155,1.6102,0;5.3248,.6247,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;-.8653,-.5013,0;6.2631,.279,0;4.5562,-.0151,0;1.4017,2.993,0;4.2167,1.9559,0;3.2783,2.3016,0;2.34,2.6473,0;2.6003,-.5013,0;2.6857,3.5856,0;.8675,-.9975,0;5.5393,1.93,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;2.2272,.9174,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;6.436,.7481,0;6.0903,-.1902,0;6.7323,.1061,0;4.8761,-.3994,0;4.2363,.3692,0;4.1719,-.335,0;1.2288,2.5238,0;1.5745,3.4622,0;.9325,3.1659,0;4.0438,1.4867,0;4.3895,2.425,0;3.1055,1.8324,0;3.4512,2.7707,0;2.3658,3.9699,0;
Duplicates	ChEBI5678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5678.sdf