CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181558_s0 (97071)

Formula C₁₅H₂₃NO₅

MW 297.35

InChIKey PQXBZFLVJGBOAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 1.1867

PSA 79.23

MR 80.5856

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.40432

PM7_Total_Energy_ev -3813.44537

PM7_Electronic_Energy_ev -28573.76737

PM7_Dipole_Debye 2.6433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 321.8

PM7_COSMO_Volue_cubic_ang 363.89

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -5.1

PM7_Electronigativity_ev 5.1

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 3.143582306018854

OPENEYE_Name (2~{R},3~{S},4~{R})-3,4-dihydroxy-6-methoxy-3-methyl-7-methylene-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-5-one

SMILES C12=C(C(=C)N(C1=O)OC)OC(C(C2O)(C)O)CCCCC

Canonical_SMILES CCCCC[C@H]1OC2=C([C@H]([C@]1(C)O)O)C(=O)N(C2=C)OC

InChI 1/C15H23NO5/c1-5-6-7-8-10-15(3,19)13(17)11-12(21-10)9(2)16(20-4)14(11)18/h10,13,17,19H,2,5-8H2,1,3-4H3

InChI_3D 1S/C15H23NO5/c1-5-6-7-8-10-15(3,19)13(17)11-12(21-10)9(2)16(20-4)14(11)18/h10,13,17,19H,2,5-8H2,1,3-4H3/t10-,13-,15-/m1/s1

AuxInfo 1/0/N:10,5,9,11,13,15,14,12,3,7,1,2,6,4,8,16,19,17,20,21,18/rA:44cCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;s1;;s6s7;s8;;;s7;s10;s12;s13s14;s3s4;d4;s2s7;s6;s8;s11s16;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;/rC:1.736,1.0058,0;1.736,-.0013,0;2.6938,-.3126,0;2.6938,1.3168,0;3.0028,-1.2637,0;.868,1.5137,0;;0,1.0058,0;-.9845,.8302,0;-1.9565,-5.4069,0;5.5359,-.3637,0;-.5955,-1.6456,0;-1.6162,-4.4666,0;-.9357,-2.5859,0;-1.276,-3.5262,0;3.2858,.5022,0;3.0029,2.2678,0;.868,-.4979,0;1.5123,2.2785,0;-.6049,2.6479,0;5.0358,.5023,0;3.4918,-1.3677,0;2.6682,-1.6352,0;.5459,1.8961,0;-.4925,.0864,0;-1.0722,1.3225,0;-1.4767,.7425,0;-.8967,.338,0;-2.4267,-5.2368,0;-1.4863,-5.577,0;-2.1266,-5.8771,0;5.9688,-.1137,0;5.1029,-.6137,0;5.7859,-.7967,0;-.1253,-1.8157,0;-1.0656,-1.4754,0;-1.1461,-4.6367,0;-2.0864,-4.2964,0;-.4656,-2.756,0;-1.4059,-2.4158,0;-.8058,-3.6964,0;-1.7462,-3.3561,0;2.0045,2.1907,0;-1.0977,2.7328,0;

Duplicates ChEBI181558_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181558_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181558_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181558_s0.sdf

Formula	C₁₅H₂₃NO₅
MW	297.35
InChIKey	PQXBZFLVJGBOAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	1.1867
PSA	79.23
MR	80.5856
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.40432
PM7_Total_Energy_ev	-3813.44537
PM7_Electronic_Energy_ev	-28573.76737
PM7_Dipole_Debye	2.6433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	321.8
PM7_COSMO_Volue_cubic_ang	363.89
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-5.1
PM7_Electronigativity_ev	5.1
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	3.143582306018854
OPENEYE_Name	(2~{R},3~{S},4~{R})-3,4-dihydroxy-6-methoxy-3-methyl-7-methylene-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-5-one
SMILES	C12=C(C(=C)N(C1=O)OC)OC(C(C2O)(C)O)CCCCC
Canonical_SMILES	CCCCC[C@H]1OC2=C([C@H]([C@]1(C)O)O)C(=O)N(C2=C)OC
InChI	1/C15H23NO5/c1-5-6-7-8-10-15(3,19)13(17)11-12(21-10)9(2)16(20-4)14(11)18/h10,13,17,19H,2,5-8H2,1,3-4H3
InChI_3D	1S/C15H23NO5/c1-5-6-7-8-10-15(3,19)13(17)11-12(21-10)9(2)16(20-4)14(11)18/h10,13,17,19H,2,5-8H2,1,3-4H3/t10-,13-,15-/m1/s1
AuxInfo	1/0/N:10,5,9,11,13,15,14,12,3,7,1,2,6,4,8,16,19,17,20,21,18/rA:44cCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;s1;;s6s7;s8;;;s7;s10;s12;s13s14;s3s4;d4;s2s7;s6;s8;s11s16;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;/rC:1.736,1.0058,0;1.736,-.0013,0;2.6938,-.3126,0;2.6938,1.3168,0;3.0028,-1.2637,0;.868,1.5137,0;;0,1.0058,0;-.9845,.8302,0;-1.9565,-5.4069,0;5.5359,-.3637,0;-.5955,-1.6456,0;-1.6162,-4.4666,0;-.9357,-2.5859,0;-1.276,-3.5262,0;3.2858,.5022,0;3.0029,2.2678,0;.868,-.4979,0;1.5123,2.2785,0;-.6049,2.6479,0;5.0358,.5023,0;3.4918,-1.3677,0;2.6682,-1.6352,0;.5459,1.8961,0;-.4925,.0864,0;-1.0722,1.3225,0;-1.4767,.7425,0;-.8967,.338,0;-2.4267,-5.2368,0;-1.4863,-5.577,0;-2.1266,-5.8771,0;5.9688,-.1137,0;5.1029,-.6137,0;5.7859,-.7967,0;-.1253,-1.8157,0;-1.0656,-1.4754,0;-1.1461,-4.6367,0;-2.0864,-4.2964,0;-.4656,-2.756,0;-1.4059,-2.4158,0;-.8058,-3.6964,0;-1.7462,-3.3561,0;2.0045,2.1907,0;-1.0977,2.7328,0;
Duplicates	ChEBI181558_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181558_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181558_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181558_s0.sdf