CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185737_s0 (100336)

Formula C₁₉H₃₂O₈

MW 388.46

InChIKey QAMDHRQSVQULEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.5026

PSA 92.68

MR 97.0268

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.74862

PM7_Total_Energy_ev -5120.72448

PM7_Electronic_Energy_ev -40484.82711

PM7_Dipole_Debye 3.28316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev 0.376

PM7_COSMO_Area_square_ang 429.01

PM7_COSMO_Volue_cubic_ang 485.39

PM7_Electron_Affinity_ev -0.376

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 10.059

PM7_Global_Hardness_ev 5.0295

PM7_Global_Softness_ev 0.19882692116512576

PM7_Chemical_Potential_ev -4.6535

PM7_Electronigativity_ev 4.6535

PM7_Back_Donation_Energy_ev -1.257375

PM7_Electrophilicity_ev 2.1528046774033203

OPENEYE_Name methyl 8-[(3~{S},6~{S})-6-[(3~{S},5~{R})-5-[(1~{S})-1-hydroperoxypropyl]dioxolan-3-yl]-3,6-dihydro-1,2-dioxin-3-yl]octanoate

SMILES C1=CC(OOC1C2CC(OO2)C(CC)OO)CCCCCCCC(=O)OC

Canonical_SMILES CC[C@@H]([C@@H]1OO[C@@H](C1)[C@H]1OO[C@H](C=C1)CCCCCCCC(=O)OC)OO

InChI 1/C19H32O8/c1-3-15(23-21)17-13-18(27-26-17)16-12-11-14(24-25-16)9-7-5-4-6-8-10-19(20)22-2/h11-12,14-18,21H,3-10,13H2,1-2H3

InChI_3D 1S/C19H32O8/c1-3-15(23-21)17-13-18(27-26-17)16-12-11-14(24-25-16)9-7-5-4-6-8-10-19(20)22-2/h11-12,14-18,21H,3-10,13H2,1-2H3/t14-,15-,16-,17+,18-/m0/s1

AuxInfo 1/0/N:9,10,13,18,17,16,15,14,12,11,2,1,4,6,19,5,8,7,3,20,25,26,27,22,21,24,23/rA:59cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s4s5;s4;;;s3;s6;s9;s11;s12;s14;s15;s16s17;s8s13;d3;s5;s6s21;s7;s8s23;;s3s10;s19s25;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s25;/rC:;.8674,-.4976,0;10.3533,1.5115,0;-2.6501,.3194,0;0,1.0051,0;1.7348,0,0;-1.7228,.6979,0;-3.2935,1.0849,0;-5.6667,2.9201,0;11.6811,2.6236,0;9.3683,1.3387,0;3.4585,.3023,0;-4.8756,2.3083,0;8.3833,1.166,0;4.4435,.475,0;7.3984,.9933,0;5.4284,.6478,0;6.4134,.8205,0;-4.0846,1.6966,0;10.9953,.7448,0;.8674,1.5126,0;1.7348,1.0051,0;-1.7938,1.6969,0;-2.7693,1.9369,0;-5.6873,1.0398,0;10.6961,2.4509,0;-4.6963,.9055,0;-.4327,-.2506,0;.8674,-.9976,0;-2.4142,-.1214,0;-3.0641,.0391,0;-.1728,1.4743,0;1.9049,-.4702,0;-1.5837,.2176,0;-3.6398,.7242,0;-5.9725,2.5246,0;-5.3608,3.3156,0;-6.0622,3.226,0;11.5947,3.1161,0;11.7675,2.1311,0;12.1736,2.71,0;9.4547,.8463,0;9.2819,1.8312,0;3.3721,.7948,0;3.5449,-.1902,0;-5.1815,1.9128,0;-4.5697,2.7039,0;8.4697,.6735,0;8.297,1.6585,0;4.3571,.9675,0;4.5298,-.0174,0;7.4847,.5008,0;7.312,1.4857,0;5.3421,1.1403,0;5.5148,.1553,0;6.4998,.328,0;6.327,1.313,0;-3.7787,2.0921,0;-5.9931,.6443,0;

Duplicates ChEBI185737_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185737_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185737_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185737_s0.sdf

Formula	C₁₉H₃₂O₈
MW	388.46
InChIKey	QAMDHRQSVQULEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.5026
PSA	92.68
MR	97.0268
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.74862
PM7_Total_Energy_ev	-5120.72448
PM7_Electronic_Energy_ev	-40484.82711
PM7_Dipole_Debye	3.28316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	0.376
PM7_COSMO_Area_square_ang	429.01
PM7_COSMO_Volue_cubic_ang	485.39
PM7_Electron_Affinity_ev	-0.376
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	10.059
PM7_Global_Hardness_ev	5.0295
PM7_Global_Softness_ev	0.19882692116512576
PM7_Chemical_Potential_ev	-4.6535
PM7_Electronigativity_ev	4.6535
PM7_Back_Donation_Energy_ev	-1.257375
PM7_Electrophilicity_ev	2.1528046774033203
OPENEYE_Name	methyl 8-[(3~{S},6~{S})-6-[(3~{S},5~{R})-5-[(1~{S})-1-hydroperoxypropyl]dioxolan-3-yl]-3,6-dihydro-1,2-dioxin-3-yl]octanoate
SMILES	C1=CC(OOC1C2CC(OO2)C(CC)OO)CCCCCCCC(=O)OC
Canonical_SMILES	CC[C@@H]([C@@H]1OO[C@@H](C1)[C@H]1OO[C@H](C=C1)CCCCCCCC(=O)OC)OO
InChI	1/C19H32O8/c1-3-15(23-21)17-13-18(27-26-17)16-12-11-14(24-25-16)9-7-5-4-6-8-10-19(20)22-2/h11-12,14-18,21H,3-10,13H2,1-2H3
InChI_3D	1S/C19H32O8/c1-3-15(23-21)17-13-18(27-26-17)16-12-11-14(24-25-16)9-7-5-4-6-8-10-19(20)22-2/h11-12,14-18,21H,3-10,13H2,1-2H3/t14-,15-,16-,17+,18-/m0/s1
AuxInfo	1/0/N:9,10,13,18,17,16,15,14,12,11,2,1,4,6,19,5,8,7,3,20,25,26,27,22,21,24,23/rA:59cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s4s5;s4;;;s3;s6;s9;s11;s12;s14;s15;s16s17;s8s13;d3;s5;s6s21;s7;s8s23;;s3s10;s19s25;s1;s2;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s25;/rC:;.8674,-.4976,0;10.3533,1.5115,0;-2.6501,.3194,0;0,1.0051,0;1.7348,0,0;-1.7228,.6979,0;-3.2935,1.0849,0;-5.6667,2.9201,0;11.6811,2.6236,0;9.3683,1.3387,0;3.4585,.3023,0;-4.8756,2.3083,0;8.3833,1.166,0;4.4435,.475,0;7.3984,.9933,0;5.4284,.6478,0;6.4134,.8205,0;-4.0846,1.6966,0;10.9953,.7448,0;.8674,1.5126,0;1.7348,1.0051,0;-1.7938,1.6969,0;-2.7693,1.9369,0;-5.6873,1.0398,0;10.6961,2.4509,0;-4.6963,.9055,0;-.4327,-.2506,0;.8674,-.9976,0;-2.4142,-.1214,0;-3.0641,.0391,0;-.1728,1.4743,0;1.9049,-.4702,0;-1.5837,.2176,0;-3.6398,.7242,0;-5.9725,2.5246,0;-5.3608,3.3156,0;-6.0622,3.226,0;11.5947,3.1161,0;11.7675,2.1311,0;12.1736,2.71,0;9.4547,.8463,0;9.2819,1.8312,0;3.3721,.7948,0;3.5449,-.1902,0;-5.1815,1.9128,0;-4.5697,2.7039,0;8.4697,.6735,0;8.297,1.6585,0;4.3571,.9675,0;4.5298,-.0174,0;7.4847,.5008,0;7.312,1.4857,0;5.3421,1.1403,0;5.5148,.1553,0;6.4998,.328,0;6.327,1.313,0;-3.7787,2.0921,0;-5.9931,.6443,0;
Duplicates	ChEBI185737_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185737_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185737_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185737_s0.sdf