CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178071_s0_p7 (94240)

Formula C₁₁H₂₁NO₇

MW 279.29

InChIKey KVUAQCKXYIJBCP-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

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 -3.5

logP -3.5395

PSA 144.06

MR 64.4784

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.55983

PM7_Total_Energy_ev -3886.9814

PM7_Electronic_Energy_ev -27748.12145

PM7_Dipole_Debye 11.13897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev 0.201

PM7_COSMO_Area_square_ang 279.54

PM7_COSMO_Volue_cubic_ang 328.89

PM7_Electron_Affinity_ev -0.201

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 9.055

PM7_Global_Hardness_ev 4.5275

PM7_Global_Softness_ev 0.22087244616234125

PM7_Chemical_Potential_ev -4.3265

PM7_Electronigativity_ev 4.3265

PM7_Back_Donation_Energy_ev -1.131875

PM7_Electrophilicity_ev 2.067211733848702

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

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

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

InChI 1/C11H21NO7/c1-5(2)7(10(17)18)12-11(4-14)9(16)8(15)6(3-13)19-11/h5-9,12-16H,3-4H2,1-2H3,(H,17,18)/f/h12H

InChI_3D 1S/C11H21NO7/c1-5(2)7(10(17)18)12-11(4-14)9(16)8(15)6(3-13)19-11/h5-9,12-16H,3-4H2,1-2H3,(H,17,18)/p+1/t6-,7+,8-,9+,11+/m1/s1

AuxInfo 1/1/N:6,7,8,9,11,4,10,2,3,1,5,12,18,19,16,17,13,15,14/E:(1,2)(17,18)/F:m/E:m/rA:40cCCCCCCCCCCCN+OOO-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s4;s5;s1;s6s7s10;s5s10;d1;s4s5;s1;s2;s3;s8;s9;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s19;s12;/rC:1.4497,3.1837,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.6816,3.0474,0;3.317,4.4138,0;-1.1837,2.4661,0;2.9108,.2372,0;2.3151,2.6828,0;2.8161,3.5483,0;1.8142,1.8173,0;1.4507,4.1837,0;.5008,1.5426,0;.5831,2.6846,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;3.8236,-.1711,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;3.4311,2.6146,0;3.932,3.4801,0;4.1143,2.7969,0;2.8842,4.6642,0;3.7497,4.1633,0;3.5674,4.8465,0;-1.6163,2.2155,0;-.751,2.7167,0;3.1149,.6937,0;2.7066,-.2192,0;2.7479,2.4323,0;2.3833,3.7987,0;1.3815,2.0678,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;4.2286,.1221,0;2.247,1.5668,0;

Duplicates ChEBI178071_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178071_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178071_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178071_s0_p7.sdf

Formula	C₁₁H₂₁NO₇
MW	279.29
InChIKey	KVUAQCKXYIJBCP-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
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	-3.5
logP	-3.5395
PSA	144.06
MR	64.4784
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.55983
PM7_Total_Energy_ev	-3886.9814
PM7_Electronic_Energy_ev	-27748.12145
PM7_Dipole_Debye	11.13897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	0.201
PM7_COSMO_Area_square_ang	279.54
PM7_COSMO_Volue_cubic_ang	328.89
PM7_Electron_Affinity_ev	-0.201
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	9.055
PM7_Global_Hardness_ev	4.5275
PM7_Global_Softness_ev	0.22087244616234125
PM7_Chemical_Potential_ev	-4.3265
PM7_Electronigativity_ev	4.3265
PM7_Back_Donation_Energy_ev	-1.131875
PM7_Electrophilicity_ev	2.067211733848702
OPENEYE_Name	(2~{S})-2-[[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]ammonio]-3-methyl-butanoate
SMILES	C(=O)(C(C(C)C)[NH2+]C1(C(C(C(O1)CO)O)O)CO)[O-]
Canonical_SMILES	OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(CO)[NH2+][C@H](C(=O)O)C(C)C
InChI	1/C11H21NO7/c1-5(2)7(10(17)18)12-11(4-14)9(16)8(15)6(3-13)19-11/h5-9,12-16H,3-4H2,1-2H3,(H,17,18)/f/h12H
InChI_3D	1S/C11H21NO7/c1-5(2)7(10(17)18)12-11(4-14)9(16)8(15)6(3-13)19-11/h5-9,12-16H,3-4H2,1-2H3,(H,17,18)/p+1/t6-,7+,8-,9+,11+/m1/s1
AuxInfo	1/1/N:6,7,8,9,11,4,10,2,3,1,5,12,18,19,16,17,13,15,14/E:(1,2)(17,18)/F:m/E:m/rA:40cCCCCCCCCCCCN+OOO-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s4;s5;s1;s6s7s10;s5s10;d1;s4s5;s1;s2;s3;s8;s9;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s19;s12;/rC:1.4497,3.1837,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.6816,3.0474,0;3.317,4.4138,0;-1.1837,2.4661,0;2.9108,.2372,0;2.3151,2.6828,0;2.8161,3.5483,0;1.8142,1.8173,0;1.4507,4.1837,0;.5008,1.5426,0;.5831,2.6846,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;3.8236,-.1711,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;3.4311,2.6146,0;3.932,3.4801,0;4.1143,2.7969,0;2.8842,4.6642,0;3.7497,4.1633,0;3.5674,4.8465,0;-1.6163,2.2155,0;-.751,2.7167,0;3.1149,.6937,0;2.7066,-.2192,0;2.7479,2.4323,0;2.3833,3.7987,0;1.3815,2.0678,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;4.2286,.1221,0;2.247,1.5668,0;
Duplicates	ChEBI178071_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178071_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178071_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178071_s0_p7.sdf