CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178073_s0_p7 (94244)

Formula C₁₂H₂₃NO₇

MW 293.32

InChIKey PJDOVJGKERKCDL-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP -3.1494

PSA 144.06

MR 69.2854

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.047

PM7_Total_Energy_ev -4036.90797

PM7_Electronic_Energy_ev -29759.98192

PM7_Dipole_Debye 11.13343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev 0.196

PM7_COSMO_Area_square_ang 297.18

PM7_COSMO_Volue_cubic_ang 350.24

PM7_Electron_Affinity_ev -0.196

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 9.071

PM7_Global_Hardness_ev 4.5355

PM7_Global_Softness_ev 0.22048285745783266

PM7_Chemical_Potential_ev -4.3395

PM7_Electronigativity_ev 4.3395

PM7_Back_Donation_Energy_ev -1.133875

PM7_Electrophilicity_ev 2.0759850347260502

OPENEYE_Name (2~{S},3~{S})-2-[[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]ammonio]-3-methyl-pentanoate

SMILES C(=O)(C(C(C)CC)[NH2+]C1(C(C(C(O1)CO)O)O)CO)[O-]

Canonical_SMILES CC[C@@H]([C@@H](C(=O)O)[NH2+][C@@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO)C

InChI 1/C12H23NO7/c1-3-6(2)8(11(18)19)13-12(5-15)10(17)9(16)7(4-14)20-12/h6-10,13-17H,3-5H2,1-2H3,(H,18,19)/f/h13H

InChI_3D 1S/C12H23NO7/c1-3-6(2)8(11(18)19)13-12(5-15)10(17)9(16)7(4-14)20-12/h6-10,13-17H,3-5H2,1-2H3,(H,18,19)/p+1/t6-,7+,8-,9+,10-,12-/m0/s1

AuxInfo 1/1/N:6,7,10,8,9,12,4,11,2,3,1,5,13,19,20,17,18,14,16,15/E:(18,19)/F:m/E:m/rA:43cCCCCCCCCCCCCN+OOO-OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s4;s5;s6;s1;s7s10s11;s5s11;d1;s4s5;s1;s2;s3;s8;s9;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s17;s18;s19;s20;s13;/rC:4.2319,.7417,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.5621,-1.3961,0;4.3281,-1.4923,0;-1.1837,2.4661,0;1.8142,1.8173,0;5.6493,-.9877,0;3.8236,-.1711,0;4.7364,-.5794,0;2.9108,.2372,0;5.2266,.8445,0;.5008,1.5426,0;3.6455,1.5518,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;2.3151,2.6828,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;6.7663,-.9396,0;6.3579,-1.8525,0;7.0185,-1.6002,0;4.7845,-1.6964,0;3.8717,-1.2881,0;4.124,-1.9487,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;5.4451,-1.4442,0;5.8534,-.5313,0;3.6194,-.6275,0;4.9406,-.123,0;3.1149,.6937,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;2.0656,3.1161,0;2.7066,-.2192,0;

Duplicates ChEBI178073_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178073_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178073_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178073_s0_p7.sdf

Formula	C₁₂H₂₃NO₇
MW	293.32
InChIKey	PJDOVJGKERKCDL-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	-3.1494
PSA	144.06
MR	69.2854
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.047
PM7_Total_Energy_ev	-4036.90797
PM7_Electronic_Energy_ev	-29759.98192
PM7_Dipole_Debye	11.13343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	0.196
PM7_COSMO_Area_square_ang	297.18
PM7_COSMO_Volue_cubic_ang	350.24
PM7_Electron_Affinity_ev	-0.196
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	9.071
PM7_Global_Hardness_ev	4.5355
PM7_Global_Softness_ev	0.22048285745783266
PM7_Chemical_Potential_ev	-4.3395
PM7_Electronigativity_ev	4.3395
PM7_Back_Donation_Energy_ev	-1.133875
PM7_Electrophilicity_ev	2.0759850347260502
OPENEYE_Name	(2~{S},3~{S})-2-[[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]ammonio]-3-methyl-pentanoate
SMILES	C(=O)(C(C(C)CC)[NH2+]C1(C(C(C(O1)CO)O)O)CO)[O-]
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)O)[NH2+][C@@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO)C
InChI	1/C12H23NO7/c1-3-6(2)8(11(18)19)13-12(5-15)10(17)9(16)7(4-14)20-12/h6-10,13-17H,3-5H2,1-2H3,(H,18,19)/f/h13H
InChI_3D	1S/C12H23NO7/c1-3-6(2)8(11(18)19)13-12(5-15)10(17)9(16)7(4-14)20-12/h6-10,13-17H,3-5H2,1-2H3,(H,18,19)/p+1/t6-,7+,8-,9+,10-,12-/m0/s1
AuxInfo	1/1/N:6,7,10,8,9,12,4,11,2,3,1,5,13,19,20,17,18,14,16,15/E:(18,19)/F:m/E:m/rA:43cCCCCCCCCCCCCN+OOO-OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s4;s5;s6;s1;s7s10s11;s5s11;d1;s4s5;s1;s2;s3;s8;s9;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s17;s18;s19;s20;s13;/rC:4.2319,.7417,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.5621,-1.3961,0;4.3281,-1.4923,0;-1.1837,2.4661,0;1.8142,1.8173,0;5.6493,-.9877,0;3.8236,-.1711,0;4.7364,-.5794,0;2.9108,.2372,0;5.2266,.8445,0;.5008,1.5426,0;3.6455,1.5518,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;2.3151,2.6828,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;6.7663,-.9396,0;6.3579,-1.8525,0;7.0185,-1.6002,0;4.7845,-1.6964,0;3.8717,-1.2881,0;4.124,-1.9487,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;5.4451,-1.4442,0;5.8534,-.5313,0;3.6194,-.6275,0;4.9406,-.123,0;3.1149,.6937,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;2.0656,3.1161,0;2.7066,-.2192,0;
Duplicates	ChEBI178073_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178073_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178073_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178073_s0_p7.sdf