CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179179 (95220)

Formula C₁₉H₃₁NO₆

MW 369.46

InChIKey BOWRHOKHYKPEAR-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 9

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 0.9313

PSA 119.39

MR 100.47

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.26408

PM7_Total_Energy_ev -4709.65976

PM7_Electronic_Energy_ev -39504.26886

PM7_Dipole_Debye 5.77728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.177

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 388.12

PM7_COSMO_Volue_cubic_ang 483.7

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 10.177

PM7_Energy_Gap_ev 9.39

PM7_Global_Hardness_ev 4.695

PM7_Global_Softness_ev 0.21299254526091588

PM7_Chemical_Potential_ev -5.482

PM7_Electronigativity_ev 5.482

PM7_Back_Donation_Energy_ev -1.17375

PM7_Electrophilicity_ev 3.200460489882854

OPENEYE_Name (3~{S},4~{S},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)-3-[(~{E})-3-[(2~{R},3~{R})-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one

SMILES C1(=O)C(C(C(N1)CO)O)(C(=O)C=CC2C(O2)CCCCCCCCC)O

Canonical_SMILES CCCCCCCCC[C@H]1O[C@@H]1/C=C/C(=O)[C@]1(O)C(=O)N[C@H]([C@@H]1O)CO

InChI 1/C19H31NO6/c1-2-3-4-5-6-7-8-9-14-15(26-14)10-11-16(22)19(25)17(23)13(12-21)20-18(19)24/h10-11,13-15,17,21,23,25H,2-9,12H2,1H3,(H,20,24)/f/h20H

InChI_3D 1S/C19H31NO6/c1-2-3-4-5-6-7-8-9-14-15(26-14)10-11-16(22)19(25)17(23)13(12-21)20-18(19)24/h10-11,13-15,17,21,23,25H,2-9,12H2,1H3,(H,20,24)/b11-10+/t13-,14+,15+,17-,19+/m0/s1

AuxInfo 1/1/N:10,13,15,17,19,18,16,14,12,3,2,11,7,8,5,4,6,1,9,20,26,22,24,21,25,23/F:m/rA:57cCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;s3;;s6;s5;s1s4s6;;s7;s8;s10;s12;s13;s14;s15;s16;s17s18;s1s7;d1;d4;s5s8;s6;s9;s11;s2;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;s26;/rC:-1.308,.9518,0;.0153,-1.4021,0;.119,-2.3968,0;-.8978,-.9946,0;1.0322,-2.8043,0;;.3118,.9518,0;1.7514,-3.4991,0;-1.0015,0,0;7.54,-6.2362,0;1.1884,2.4664,0;2.1903,-4.3976,0;6.6415,-6.6751,0;2.6292,-5.2962,0;5.7429,-7.114,0;3.0681,-6.1947,0;4.8444,-7.5529,0;3.507,-7.0932,0;3.9459,-7.9918,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.7074,-1.5817,0;.7886,-3.7761,0;1.7112,-.3666,0;-1.98,-.2062,0;1.6893,3.3319,0;.4201,-1.1086,0;-.2858,-2.6903,0;1.312,-2.3899,0;-.0527,-.4972,0;.7682,.7476,0;2.1559,-3.2051,0;7.7595,-6.6855,0;7.3206,-5.787,0;7.9893,-6.0168,0;.7557,2.7169,0;1.6212,2.216,0;1.741,-4.6171,0;2.6396,-4.1782,0;6.422,-6.2259,0;6.8609,-7.1244,0;2.1799,-5.5156,0;3.0785,-5.0767,0;5.5235,-6.6647,0;5.9624,-7.5633,0;2.6188,-6.4141,0;3.5174,-5.9753,0;4.625,-7.1036,0;5.0638,-8.0022,0;3.0577,-7.3127,0;3.9562,-6.8738,0;4.1653,-8.4411,0;3.4966,-8.2112,0;-.5015,2.0426,0;2.0463,.0044,0;-2.1353,-.6815,0;1.4398,3.7652,0;

Duplicates ChEBI179179

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179179.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179179.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179179.sdf

Formula	C₁₉H₃₁NO₆
MW	369.46
InChIKey	BOWRHOKHYKPEAR-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	9
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	0.9313
PSA	119.39
MR	100.47
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.26408
PM7_Total_Energy_ev	-4709.65976
PM7_Electronic_Energy_ev	-39504.26886
PM7_Dipole_Debye	5.77728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.177
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	388.12
PM7_COSMO_Volue_cubic_ang	483.7
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	10.177
PM7_Energy_Gap_ev	9.39
PM7_Global_Hardness_ev	4.695
PM7_Global_Softness_ev	0.21299254526091588
PM7_Chemical_Potential_ev	-5.482
PM7_Electronigativity_ev	5.482
PM7_Back_Donation_Energy_ev	-1.17375
PM7_Electrophilicity_ev	3.200460489882854
OPENEYE_Name	(3~{S},4~{S},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)-3-[(~{E})-3-[(2~{R},3~{R})-3-nonyloxiran-2-yl]prop-2-enoyl]pyrrolidin-2-one
SMILES	C1(=O)C(C(C(N1)CO)O)(C(=O)C=CC2C(O2)CCCCCCCCC)O
Canonical_SMILES	CCCCCCCCC[C@H]1O[C@@H]1/C=C/C(=O)[C@]1(O)C(=O)N[C@H]([C@@H]1O)CO
InChI	1/C19H31NO6/c1-2-3-4-5-6-7-8-9-14-15(26-14)10-11-16(22)19(25)17(23)13(12-21)20-18(19)24/h10-11,13-15,17,21,23,25H,2-9,12H2,1H3,(H,20,24)/f/h20H
InChI_3D	1S/C19H31NO6/c1-2-3-4-5-6-7-8-9-14-15(26-14)10-11-16(22)19(25)17(23)13(12-21)20-18(19)24/h10-11,13-15,17,21,23,25H,2-9,12H2,1H3,(H,20,24)/b11-10+/t13-,14+,15+,17-,19+/m0/s1
AuxInfo	1/1/N:10,13,15,17,19,18,16,14,12,3,2,11,7,8,5,4,6,1,9,20,26,22,24,21,25,23/F:m/rA:57cCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s2;s3;;s6;s5;s1s4s6;;s7;s8;s10;s12;s13;s14;s15;s16;s17s18;s1s7;d1;d4;s5s8;s6;s9;s11;s2;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;s26;/rC:-1.308,.9518,0;.0153,-1.4021,0;.119,-2.3968,0;-.8978,-.9946,0;1.0322,-2.8043,0;;.3118,.9518,0;1.7514,-3.4991,0;-1.0015,0,0;7.54,-6.2362,0;1.1884,2.4664,0;2.1903,-4.3976,0;6.6415,-6.6751,0;2.6292,-5.2962,0;5.7429,-7.114,0;3.0681,-6.1947,0;4.8444,-7.5529,0;3.507,-7.0932,0;3.9459,-7.9918,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.7074,-1.5817,0;.7886,-3.7761,0;1.7112,-.3666,0;-1.98,-.2062,0;1.6893,3.3319,0;.4201,-1.1086,0;-.2858,-2.6903,0;1.312,-2.3899,0;-.0527,-.4972,0;.7682,.7476,0;2.1559,-3.2051,0;7.7595,-6.6855,0;7.3206,-5.787,0;7.9893,-6.0168,0;.7557,2.7169,0;1.6212,2.216,0;1.741,-4.6171,0;2.6396,-4.1782,0;6.422,-6.2259,0;6.8609,-7.1244,0;2.1799,-5.5156,0;3.0785,-5.0767,0;5.5235,-6.6647,0;5.9624,-7.5633,0;2.6188,-6.4141,0;3.5174,-5.9753,0;4.625,-7.1036,0;5.0638,-8.0022,0;3.0577,-7.3127,0;3.9562,-6.8738,0;4.1653,-8.4411,0;3.4966,-8.2112,0;-.5015,2.0426,0;2.0463,.0044,0;-2.1353,-.6815,0;1.4398,3.7652,0;
Duplicates	ChEBI179179
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179179.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179179.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179179.sdf