CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181366_s0 (96942)

Formula C₁₅H₂₂O₄

MW 266.34

InChIKey FIVNBWKMIJROKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.1481

PSA 55.76

MR 74.2528

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.41909

PM7_Total_Energy_ev -3319.13403

PM7_Electronic_Energy_ev -23013.08455

PM7_Dipole_Debye 4.93593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -0.108

PM7_COSMO_Area_square_ang 316.14

PM7_COSMO_Volue_cubic_ang 353.6

PM7_Electron_Affinity_ev 0.108

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 9.033

PM7_Global_Hardness_ev 4.5165

PM7_Global_Softness_ev 0.2214103841470165

PM7_Chemical_Potential_ev -4.6245

PM7_Electronigativity_ev 4.6245

PM7_Back_Donation_Energy_ev -1.129125

PM7_Electrophilicity_ev 2.3675412653603454

OPENEYE_Name (2~{S})-2-[(1~{E},3~{E})-hexa-1,3-dienyl]-5-[(2~{R})-3-hydroxy-2-methoxy-propyl]-2-methyl-furan-3-one

SMILES C1=C(OC(C1=O)(C=CC=CCC)C)CC(CO)OC

Canonical_SMILES CC/C=C/C=C/[C@]1(C)OC(=CC1=O)C[C@@H](OC)CO

InChI 1/C15H22O4/c1-4-5-6-7-8-15(2)14(17)10-12(19-15)9-13(11-16)18-3/h5-8,10,13,16H,4,9,11H2,1-3H3

InChI_3D 1S/C15H22O4/c1-4-5-6-7-8-15(2)14(17)10-12(19-15)9-13(11-16)18-3/h5-8,10,13,16H,4,9,11H2,1-3H3/b6-5+,8-7+/t13-,15+/m1/s1

AuxInfo 1/0/N:10,9,11,13,7,5,4,6,12,1,14,2,15,3,8,18,16,19,17/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;w4;w5;s3s6;s8;;;s2;s7s10;;s12s14;d3;s2s8;s14;s11s15;s1;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;/rC:;-.3065,.9518,0;1.0015,0,0;1.3151,2.6838,0;1.8161,3.5493,0;1.8142,1.8173,0;1.317,4.4159,0;1.3133,.9518,0;2.9108,.2372,0;2.3188,6.1469,0;-2.8261,-.3333,0;-1.2577,1.2604,0;1.8179,5.2814,0;-3.1601,1.8777,0;-2.2089,1.5691,0;1.5883,-.8097,0;.5008,1.5426,0;-4.1112,2.1863,0;-2.5175,.6179,0;-.2944,-.4041,0;.8151,2.6844,0;2.3161,3.5488,0;2.3142,1.8168,0;.817,4.4164,0;2.7066,-.2192,0;3.1149,.6937,0;3.3672,.0331,0;1.8861,6.3973,0;2.7516,5.8964,0;2.5693,6.5796,0;-2.3505,-.4876,0;-3.3017,-.179,0;-2.9804,-.8089,0;-1.412,.7848,0;-1.1034,1.736,0;1.3852,5.5319,0;2.2507,5.0309,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-2.0546,2.0446,0;-4.4827,1.8516,0;

Duplicates ChEBI181366_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181366_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181366_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181366_s0.sdf

Formula	C₁₅H₂₂O₄
MW	266.34
InChIKey	FIVNBWKMIJROKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.1481
PSA	55.76
MR	74.2528
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.41909
PM7_Total_Energy_ev	-3319.13403
PM7_Electronic_Energy_ev	-23013.08455
PM7_Dipole_Debye	4.93593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-0.108
PM7_COSMO_Area_square_ang	316.14
PM7_COSMO_Volue_cubic_ang	353.6
PM7_Electron_Affinity_ev	0.108
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	9.033
PM7_Global_Hardness_ev	4.5165
PM7_Global_Softness_ev	0.2214103841470165
PM7_Chemical_Potential_ev	-4.6245
PM7_Electronigativity_ev	4.6245
PM7_Back_Donation_Energy_ev	-1.129125
PM7_Electrophilicity_ev	2.3675412653603454
OPENEYE_Name	(2~{S})-2-[(1~{E},3~{E})-hexa-1,3-dienyl]-5-[(2~{R})-3-hydroxy-2-methoxy-propyl]-2-methyl-furan-3-one
SMILES	C1=C(OC(C1=O)(C=CC=CCC)C)CC(CO)OC
Canonical_SMILES	CC/C=C/C=C/[C@]1(C)OC(=CC1=O)C[C@@H](OC)CO
InChI	1/C15H22O4/c1-4-5-6-7-8-15(2)14(17)10-12(19-15)9-13(11-16)18-3/h5-8,10,13,16H,4,9,11H2,1-3H3
InChI_3D	1S/C15H22O4/c1-4-5-6-7-8-15(2)14(17)10-12(19-15)9-13(11-16)18-3/h5-8,10,13,16H,4,9,11H2,1-3H3/b6-5+,8-7+/t13-,15+/m1/s1
AuxInfo	1/0/N:10,9,11,13,7,5,4,6,12,1,14,2,15,3,8,18,16,19,17/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;w4;w5;s3s6;s8;;;s2;s7s10;;s12s14;d3;s2s8;s14;s11s15;s1;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;/rC:;-.3065,.9518,0;1.0015,0,0;1.3151,2.6838,0;1.8161,3.5493,0;1.8142,1.8173,0;1.317,4.4159,0;1.3133,.9518,0;2.9108,.2372,0;2.3188,6.1469,0;-2.8261,-.3333,0;-1.2577,1.2604,0;1.8179,5.2814,0;-3.1601,1.8777,0;-2.2089,1.5691,0;1.5883,-.8097,0;.5008,1.5426,0;-4.1112,2.1863,0;-2.5175,.6179,0;-.2944,-.4041,0;.8151,2.6844,0;2.3161,3.5488,0;2.3142,1.8168,0;.817,4.4164,0;2.7066,-.2192,0;3.1149,.6937,0;3.3672,.0331,0;1.8861,6.3973,0;2.7516,5.8964,0;2.5693,6.5796,0;-2.3505,-.4876,0;-3.3017,-.179,0;-2.9804,-.8089,0;-1.412,.7848,0;-1.1034,1.736,0;1.3852,5.5319,0;2.2507,5.0309,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-2.0546,2.0446,0;-4.4827,1.8516,0;
Duplicates	ChEBI181366_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181366_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181366_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181366_s0.sdf