CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186353_s0 (100893)

Formula C₁₉H₃₂O₈

MW 388.46

InChIKey HDHNZAODPDSIEW-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 8

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 1.87

logP 3.5026

PSA 92.68

MR 97.0268

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.49639

PM7_Total_Energy_ev -5120.52702

PM7_Electronic_Energy_ev -38315.5043

PM7_Dipole_Debye 4.59445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev 0.17

PM7_COSMO_Area_square_ang 445.64

PM7_COSMO_Volue_cubic_ang 483.81

PM7_Electron_Affinity_ev -0.17

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 9.698

PM7_Global_Hardness_ev 4.849

PM7_Global_Softness_ev 0.20622808826562178

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -1.21225

PM7_Electrophilicity_ev 2.257479995875438

OPENEYE_Name methyl (~{E})-9-[(3~{R},5~{S})-5-[(3~{R},5~{R})-5-[(1~{S})-1-hydroperoxypropyl]dioxolan-3-yl]dioxolan-3-yl]non-8-enoate

SMILES C(=CCCCCCCC(=O)OC)C1CC(OO1)C2CC(OO2)C(CC)OO

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

InChI 1/C19H32O8/c1-3-15(23-21)17-13-18(27-26-17)16-12-14(24-25-16)10-8-6-4-5-7-9-11-19(20)22-2/h8,10,14-18,21H,3-7,9,11-13H2,1-2H3

InChI_3D 1S/C19H32O8/c1-3-15(23-21)17-13-18(27-26-17)16-12-14(24-25-16)10-8-6-4-5-7-9-11-19(20)22-2/h8,10,14-18,21H,3-7,9,11-13H2,1-2H3/b10-8+/t14-,15-,16-,17+,18+/m0/s1

AuxInfo 1/0/N:10,11,14,15,17,12,18,2,16,1,13,4,5,6,19,7,9,8,3,20,25,26,27,21,22,24,23/rA:59cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s4;s4;s5s7;s5;;;s2;s3;s10;s12;s13;s15;s16s17;s9s14;d3;s6;s7s21;s8;s9s23;;s3s11;s19s25;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s25;/rC:.8172,-1.7403,0;-.0967,-2.1463,0;-.834,-9.1073,0;;-1.856,3.2083,0;1.0015,0,0;-.3065,.9518,0;-1.1837,2.4661,0;-1.3564,4.0745,0;-.4421,6.9318,0;-.1308,-10.6902,0;-.202,-3.1407,0;-.7287,-8.1129,0;-.7469,5.9793,0;-.3074,-4.1351,0;-.6233,-7.1185,0;-.4127,-5.1296,0;-.518,-6.124,0;-1.0517,5.0269,0;-1.7479,-9.5133,0;1.3133,.9518,0;.5008,1.5426,0;-.2689,2.874,0;-.3766,3.8728,0;-2.2163,6.3089,0;-.0255,-9.6958,0;-2.0041,5.3317,0;1.2214,-2.0345,0;-.501,-1.852,0;.0518,-.4973,0;-.4893,-.1031,0;-2.1898,2.836,0;-2.2609,3.5017,0;1.4904,-.1047,0;-.7634,.7487,0;-1.5875,2.1713,0;-1.8137,4.2767,0;-.9183,7.0842,0;.0341,6.7794,0;-.2897,7.408,0;.3664,-10.7429,0;-.628,-10.6375,0;-.1835,-11.1874,0;.2952,-3.1934,0;-.6992,-3.088,0;-1.2259,-8.0602,0;-.2315,-8.1656,0;-1.2231,6.1317,0;-.2707,5.827,0;.1899,-4.1878,0;-.8046,-4.0825,0;-1.1206,-7.0658,0;-.1261,-7.1711,0;.0845,-5.1822,0;-.9099,-5.0769,0;-1.0152,-6.0714,0;-.0208,-6.1767,0;-.5754,4.8745,0;-2.6926,6.4613,0;

Duplicates ChEBI186353_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186353_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186353_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186353_s0.sdf

Formula	C₁₉H₃₂O₈
MW	388.46
InChIKey	HDHNZAODPDSIEW-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	8
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	1.87
logP	3.5026
PSA	92.68
MR	97.0268
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.49639
PM7_Total_Energy_ev	-5120.52702
PM7_Electronic_Energy_ev	-38315.5043
PM7_Dipole_Debye	4.59445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	0.17
PM7_COSMO_Area_square_ang	445.64
PM7_COSMO_Volue_cubic_ang	483.81
PM7_Electron_Affinity_ev	-0.17
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	9.698
PM7_Global_Hardness_ev	4.849
PM7_Global_Softness_ev	0.20622808826562178
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-1.21225
PM7_Electrophilicity_ev	2.257479995875438
OPENEYE_Name	methyl (~{E})-9-[(3~{R},5~{S})-5-[(3~{R},5~{R})-5-[(1~{S})-1-hydroperoxypropyl]dioxolan-3-yl]dioxolan-3-yl]non-8-enoate
SMILES	C(=CCCCCCCC(=O)OC)C1CC(OO1)C2CC(OO2)C(CC)OO
Canonical_SMILES	CC[C@@H]([C@@H]1OO[C@H](C1)[C@H]1OO[C@H](C1)/C=C/CCCCCCC(=O)OC)OO
InChI	1/C19H32O8/c1-3-15(23-21)17-13-18(27-26-17)16-12-14(24-25-16)10-8-6-4-5-7-9-11-19(20)22-2/h8,10,14-18,21H,3-7,9,11-13H2,1-2H3
InChI_3D	1S/C19H32O8/c1-3-15(23-21)17-13-18(27-26-17)16-12-14(24-25-16)10-8-6-4-5-7-9-11-19(20)22-2/h8,10,14-18,21H,3-7,9,11-13H2,1-2H3/b10-8+/t14-,15-,16-,17+,18+/m0/s1
AuxInfo	1/0/N:10,11,14,15,17,12,18,2,16,1,13,4,5,6,19,7,9,8,3,20,25,26,27,21,22,24,23/rA:59cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s4;s4;s5s7;s5;;;s2;s3;s10;s12;s13;s15;s16s17;s9s14;d3;s6;s7s21;s8;s9s23;;s3s11;s19s25;s1;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s25;/rC:.8172,-1.7403,0;-.0967,-2.1463,0;-.834,-9.1073,0;;-1.856,3.2083,0;1.0015,0,0;-.3065,.9518,0;-1.1837,2.4661,0;-1.3564,4.0745,0;-.4421,6.9318,0;-.1308,-10.6902,0;-.202,-3.1407,0;-.7287,-8.1129,0;-.7469,5.9793,0;-.3074,-4.1351,0;-.6233,-7.1185,0;-.4127,-5.1296,0;-.518,-6.124,0;-1.0517,5.0269,0;-1.7479,-9.5133,0;1.3133,.9518,0;.5008,1.5426,0;-.2689,2.874,0;-.3766,3.8728,0;-2.2163,6.3089,0;-.0255,-9.6958,0;-2.0041,5.3317,0;1.2214,-2.0345,0;-.501,-1.852,0;.0518,-.4973,0;-.4893,-.1031,0;-2.1898,2.836,0;-2.2609,3.5017,0;1.4904,-.1047,0;-.7634,.7487,0;-1.5875,2.1713,0;-1.8137,4.2767,0;-.9183,7.0842,0;.0341,6.7794,0;-.2897,7.408,0;.3664,-10.7429,0;-.628,-10.6375,0;-.1835,-11.1874,0;.2952,-3.1934,0;-.6992,-3.088,0;-1.2259,-8.0602,0;-.2315,-8.1656,0;-1.2231,6.1317,0;-.2707,5.827,0;.1899,-4.1878,0;-.8046,-4.0825,0;-1.1206,-7.0658,0;-.1261,-7.1711,0;.0845,-5.1822,0;-.9099,-5.0769,0;-1.0152,-6.0714,0;-.0208,-6.1767,0;-.5754,4.8745,0;-2.6926,6.4613,0;
Duplicates	ChEBI186353_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186353_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186353_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186353_s0.sdf