CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181494_s0 (97026)

Formula C₁₈H₂₇NO₅

MW 337.42

InChIKey FEQKQISWJNDCPC-SDRQFZCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.098

PSA 109.85

MR 93.26

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.1563

PM7_Total_Energy_ev -4237.9085

PM7_Electronic_Energy_ev -31493.44578

PM7_Dipole_Debye 5.23998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 384.68

PM7_COSMO_Volue_cubic_ang 431.94

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.900951252127401

OPENEYE_Name methyl (2~{E},3~{E},5~{E},7~{E},10~{R},11~{S},12~{R})-13-amino-2-ethylidene-11,12-dihydroxy-4,10-dimethyl-13-oxo-trideca-3,5,7-trienoate

SMILES C(=CC(=CC(=CC)C(=O)OC)C)C=CCC(C)C(C(C(=O)N)O)O

Canonical_SMILES COC(=O)/C(=C/C)/C=C(/C=C/C=C/C[C@H]([C@@H]([C@H](C(=O)N)O)O)C)C

InChI 1/C18H27NO5/c1-5-14(18(23)24-4)11-12(2)9-7-6-8-10-13(3)15(20)16(21)17(19)22/h5-9,11,13,15-16,20-21H,10H2,1-4H3,(H2,19,22)/f/h19H2

InChI_3D 1S/C18H27NO5/c1-5-14(18(23)24-4)11-12(2)9-7-6-8-10-13(3)15(20)16(21)17(19)22/h5-9,11,13,15-16,20-21H,10H2,1-4H3,(H2,19,22)/b8-6+,9-7+,12-11+,14-5+/t13-,15+,16-/m1/s1

AuxInfo 1/1/N:11,12,13,14,6,3,1,5,2,15,4,8,17,7,18,16,10,9,19,23,22,21,20,24/F:m/rA:51cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;w3;;s4w6;s2w4;s7;;s6;s8;;;s5;s10;s13s15;s16s17;s10;d9;d10;s16;s18;s9s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s19;s22;s23;/rC:;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;0,1.7321,0;1,-3.4641,0;1.5,-2.5981,0;0,-1.7321,0;2.5,-2.5981,0;5,1.732,0;1.5,-4.3301,0;-.5,-2.5981,0;2,2.732,0;4,-3.4641,0;1,1.7321,0;4,1.732,0;2,1.732,0;3,1.732,0;5.5,.866,0;3,-1.7321,0;5.5,2.5981,0;4,2.732,0;3,.732,0;3,-3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;1.25,-1.299,0;-.25,2.1651,0;.5,-3.4641,0;1.933,-4.0801,0;1.067,-4.5801,0;1.75,-4.7631,0;-.067,-2.8481,0;-.75,-3.0311,0;-.933,-2.3481,0;2.5,2.732,0;1.5,2.7321,0;2,3.232,0;4,-2.9641,0;4,-3.9641,0;4.5,-3.4641,0;1,1.2321,0;1,2.2321,0;4,1.232,0;2,1.232,0;3,2.232,0;5.25,.433,0;6,.866,0;4.433,2.982,0;3.433,.482,0;

Duplicates ChEBI181494_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181494_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181494_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181494_s0.sdf

Formula	C₁₈H₂₇NO₅
MW	337.42
InChIKey	FEQKQISWJNDCPC-SDRQFZCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.098
PSA	109.85
MR	93.26
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.1563
PM7_Total_Energy_ev	-4237.9085
PM7_Electronic_Energy_ev	-31493.44578
PM7_Dipole_Debye	5.23998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	384.68
PM7_COSMO_Volue_cubic_ang	431.94
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.900951252127401
OPENEYE_Name	methyl (2~{E},3~{E},5~{E},7~{E},10~{R},11~{S},12~{R})-13-amino-2-ethylidene-11,12-dihydroxy-4,10-dimethyl-13-oxo-trideca-3,5,7-trienoate
SMILES	C(=CC(=CC(=CC)C(=O)OC)C)C=CCC(C)C(C(C(=O)N)O)O
Canonical_SMILES	COC(=O)/C(=C/C)/C=C(/C=C/C=C/C[C@H]([C@@H]([C@H](C(=O)N)O)O)C)C
InChI	1/C18H27NO5/c1-5-14(18(23)24-4)11-12(2)9-7-6-8-10-13(3)15(20)16(21)17(19)22/h5-9,11,13,15-16,20-21H,10H2,1-4H3,(H2,19,22)/f/h19H2
InChI_3D	1S/C18H27NO5/c1-5-14(18(23)24-4)11-12(2)9-7-6-8-10-13(3)15(20)16(21)17(19)22/h5-9,11,13,15-16,20-21H,10H2,1-4H3,(H2,19,22)/b8-6+,9-7+,12-11+,14-5+/t13-,15+,16-/m1/s1
AuxInfo	1/1/N:11,12,13,14,6,3,1,5,2,15,4,8,17,7,18,16,10,9,19,23,22,21,20,24/F:m/rA:51cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;w3;;s4w6;s2w4;s7;;s6;s8;;;s5;s10;s13s15;s16s17;s10;d9;d10;s16;s18;s9s14;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s19;s22;s23;/rC:;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;0,1.7321,0;1,-3.4641,0;1.5,-2.5981,0;0,-1.7321,0;2.5,-2.5981,0;5,1.732,0;1.5,-4.3301,0;-.5,-2.5981,0;2,2.732,0;4,-3.4641,0;1,1.7321,0;4,1.732,0;2,1.732,0;3,1.732,0;5.5,.866,0;3,-1.7321,0;5.5,2.5981,0;4,2.732,0;3,.732,0;3,-3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;1.25,-1.299,0;-.25,2.1651,0;.5,-3.4641,0;1.933,-4.0801,0;1.067,-4.5801,0;1.75,-4.7631,0;-.067,-2.8481,0;-.75,-3.0311,0;-.933,-2.3481,0;2.5,2.732,0;1.5,2.7321,0;2,3.232,0;4,-2.9641,0;4,-3.9641,0;4.5,-3.4641,0;1,1.2321,0;1,2.2321,0;4,1.232,0;2,1.232,0;3,2.232,0;5.25,.433,0;6,.866,0;4.433,2.982,0;3.433,.482,0;
Duplicates	ChEBI181494_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181494_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181494_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181494_s0.sdf