CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187238_s0 (101678)

Formula C₁₉H₃₂O₈

MW 388.46

InChIKey LWTWZXHNYOALAJ-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 -173.18044

PM7_Total_Energy_ev -5120.68236

PM7_Electronic_Energy_ev -38502.62479

PM7_Dipole_Debye 5.17767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev 0.001

PM7_COSMO_Area_square_ang 443.68

PM7_COSMO_Volue_cubic_ang 484.58

PM7_Electron_Affinity_ev -0.001

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 9.72

PM7_Global_Hardness_ev 4.86

PM7_Global_Softness_ev 0.205761316872428

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.215

PM7_Electrophilicity_ev 2.4290001028806585

OPENEYE_Name methyl (9~{S})-9-[(3~{S},5~{R})-5-[(3~{S},6~{S})-6-ethyl-3,6-dihydro-1,2-dioxin-3-yl]dioxolan-3-yl]-9-hydroperoxy-nonanoate

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

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

InChI 1/C19H32O8/c1-3-14-11-12-16(25-24-14)18-13-17(26-27-18)15(23-21)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/c1-3-14-11-12-16(25-24-14)18-13-17(26-27-18)15(23-21)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:9,10,12,15,16,14,17,13,18,11,2,1,4,6,19,5,8,7,3,20,25,26,27,22,21,24,23/rA:59cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s4s5;s4;;;s3;s6s9;s11;s13;s14;s15;s16;s17;s8s18;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;-8.6092,9.6742,0;-1.1402,3.4937,0;0,1.0051,0;1.7348,0,0;-.6049,2.6472,0;-.4996,4.2615,0;3.7047,.3455,0;-10.3376,9.7867,0;-7.7774,9.1191,0;2.7198,.1727,0;-6.9457,8.5639,0;-6.1139,8.0088,0;-5.2822,7.4536,0;-4.4504,6.8985,0;-3.6187,6.3433,0;-2.7869,5.7881,0;-1.9552,5.233,0;-8.5443,10.6721,0;.8674,1.5126,0;1.7348,1.0051,0;.3662,2.8925,0;.4312,3.895,0;-1.8428,6.9614,0;-9.5058,9.2315,0;-1.4,6.0647,0;-.4327,-.2506,0;.8674,-.9976,0;-1.5328,3.184,0;-1.4889,3.852,0;-.4922,.9173,0;1.9049,-.4702,0;-1.0532,2.426,0;-.268,4.7045,0;3.6184,.838,0;3.7911,-.147,0;4.1972,.4319,0;-10.6151,9.3708,0;-10.06,10.2025,0;-10.7534,10.0642,0;-7.4998,9.535,0;-8.055,8.7032,0;2.6334,.6652,0;2.8061,-.3197,0;-6.6681,8.9798,0;-7.2233,8.1481,0;-5.8364,8.4246,0;-6.3915,7.5929,0;-5.0046,7.8695,0;-5.5598,7.0377,0;-4.728,6.4826,0;-4.1729,7.3143,0;-3.8963,5.9274,0;-3.3411,6.7592,0;-3.0645,5.3723,0;-2.5094,6.204,0;-2.2328,4.8171,0;-1.5652,7.3773,0;

Duplicates ChEBI187238_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187238_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187238_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187238_s0.sdf

Formula	C₁₉H₃₂O₈
MW	388.46
InChIKey	LWTWZXHNYOALAJ-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	-173.18044
PM7_Total_Energy_ev	-5120.68236
PM7_Electronic_Energy_ev	-38502.62479
PM7_Dipole_Debye	5.17767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	0.001
PM7_COSMO_Area_square_ang	443.68
PM7_COSMO_Volue_cubic_ang	484.58
PM7_Electron_Affinity_ev	-0.001
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	9.72
PM7_Global_Hardness_ev	4.86
PM7_Global_Softness_ev	0.205761316872428
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.215
PM7_Electrophilicity_ev	2.4290001028806585
OPENEYE_Name	methyl (9~{S})-9-[(3~{S},5~{R})-5-[(3~{S},6~{S})-6-ethyl-3,6-dihydro-1,2-dioxin-3-yl]dioxolan-3-yl]-9-hydroperoxy-nonanoate
SMILES	C1=CC(OOC1C2CC(OO2)C(CCCCCCCC(=O)OC)OO)CC
Canonical_SMILES	OO[C@H]([C@H]1OO[C@H](C1)[C@H]1OO[C@H](C=C1)CC)CCCCCCCC(=O)OC
InChI	1/C19H32O8/c1-3-14-11-12-16(25-24-14)18-13-17(26-27-18)15(23-21)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/c1-3-14-11-12-16(25-24-14)18-13-17(26-27-18)15(23-21)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:9,10,12,15,16,14,17,13,18,11,2,1,4,6,19,5,8,7,3,20,25,26,27,22,21,24,23/rA:59cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;s4s5;s4;;;s3;s6s9;s11;s13;s14;s15;s16;s17;s8s18;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;-8.6092,9.6742,0;-1.1402,3.4937,0;0,1.0051,0;1.7348,0,0;-.6049,2.6472,0;-.4996,4.2615,0;3.7047,.3455,0;-10.3376,9.7867,0;-7.7774,9.1191,0;2.7198,.1727,0;-6.9457,8.5639,0;-6.1139,8.0088,0;-5.2822,7.4536,0;-4.4504,6.8985,0;-3.6187,6.3433,0;-2.7869,5.7881,0;-1.9552,5.233,0;-8.5443,10.6721,0;.8674,1.5126,0;1.7348,1.0051,0;.3662,2.8925,0;.4312,3.895,0;-1.8428,6.9614,0;-9.5058,9.2315,0;-1.4,6.0647,0;-.4327,-.2506,0;.8674,-.9976,0;-1.5328,3.184,0;-1.4889,3.852,0;-.4922,.9173,0;1.9049,-.4702,0;-1.0532,2.426,0;-.268,4.7045,0;3.6184,.838,0;3.7911,-.147,0;4.1972,.4319,0;-10.6151,9.3708,0;-10.06,10.2025,0;-10.7534,10.0642,0;-7.4998,9.535,0;-8.055,8.7032,0;2.6334,.6652,0;2.8061,-.3197,0;-6.6681,8.9798,0;-7.2233,8.1481,0;-5.8364,8.4246,0;-6.3915,7.5929,0;-5.0046,7.8695,0;-5.5598,7.0377,0;-4.728,6.4826,0;-4.1729,7.3143,0;-3.8963,5.9274,0;-3.3411,6.7592,0;-3.0645,5.3723,0;-2.5094,6.204,0;-2.2328,4.8171,0;-1.5652,7.3773,0;
Duplicates	ChEBI187238_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187238_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187238_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187238_s0.sdf