CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189033_s0_p7 (103307)

Formula C₉H₁₇NO₇

MW 251.24

InChIKey BDMCSTCUMFCYDF-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

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 -4.59

logP -4.1756

PSA 144.06

MR 54.8644

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.08313

PM7_Total_Energy_ev -3587.58417

PM7_Electronic_Energy_ev -22833.35124

PM7_Dipole_Debye 11.17815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 255.93

PM7_COSMO_Volue_cubic_ang 285.76

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 8.903

PM7_Global_Hardness_ev 4.4515

PM7_Global_Softness_ev 0.2246433786364147

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -1.112875

PM7_Electrophilicity_ev 2.390697770414467

OPENEYE_Name (2~{S})-2-[[(2~{R},3~{S},4~{S},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methylammonio]propanoate

SMILES C(=O)(C(C)[NH2+]CC1(C(C(C(O1)CO)O)O)O)[O-]

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

InChI 1/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(2-11)17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/f/h10H

InChI_3D 1S/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(2-11)17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/p+1/t4-,5+,6+,7-,9+/m0/s1

AuxInfo 1/1/N:6,7,8,9,4,2,3,1,5,10,17,14,15,11,13,16,12/E:(14,15)/F:m/E:m/rA:34cCCCCCCCCCN+OOO-OOOOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5;s1s6;s8s9;d1;s4s5;s1;s2;s3;s5;s7;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s10;s14;s15;s16;s17;s10;/rC:1.9506,4.0492,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.317,4.4138,0;-1.1837,2.4661,0;1.8142,1.8173,0;2.8161,3.5483,0;2.3151,2.6828,0;1.9516,5.0492,0;.5008,1.5426,0;1.084,3.5501,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.6849,3.3314,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;2.8842,4.6642,0;3.7497,4.1633,0;3.5674,4.8465,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;3.2488,3.2978,0;1.8824,2.9332,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;-2.1849,3.3307,0;2.7479,2.4323,0;

Duplicates ChEBI189033_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189033_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189033_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189033_s0_p7.sdf

Formula	C₉H₁₇NO₇
MW	251.24
InChIKey	BDMCSTCUMFCYDF-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
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	-4.59
logP	-4.1756
PSA	144.06
MR	54.8644
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.08313
PM7_Total_Energy_ev	-3587.58417
PM7_Electronic_Energy_ev	-22833.35124
PM7_Dipole_Debye	11.17815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	255.93
PM7_COSMO_Volue_cubic_ang	285.76
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	8.903
PM7_Global_Hardness_ev	4.4515
PM7_Global_Softness_ev	0.2246433786364147
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-1.112875
PM7_Electrophilicity_ev	2.390697770414467
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{S},4~{S},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methylammonio]propanoate
SMILES	C(=O)(C(C)[NH2+]CC1(C(C(C(O1)CO)O)O)O)[O-]
Canonical_SMILES	OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)C[NH2+][C@H](C(=O)O)C
InChI	1/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(2-11)17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/f/h10H
InChI_3D	1S/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(2-11)17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/p+1/t4-,5+,6+,7-,9+/m0/s1
AuxInfo	1/1/N:6,7,8,9,4,2,3,1,5,10,17,14,15,11,13,16,12/E:(14,15)/F:m/E:m/rA:34cCCCCCCCCCN+OOO-OOOOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5;s1s6;s8s9;d1;s4s5;s1;s2;s3;s5;s7;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s10;s14;s15;s16;s17;s10;/rC:1.9506,4.0492,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.317,4.4138,0;-1.1837,2.4661,0;1.8142,1.8173,0;2.8161,3.5483,0;2.3151,2.6828,0;1.9516,5.0492,0;.5008,1.5426,0;1.084,3.5501,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.6849,3.3314,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;2.8842,4.6642,0;3.7497,4.1633,0;3.5674,4.8465,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;3.2488,3.2978,0;1.8824,2.9332,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;-2.1849,3.3307,0;2.7479,2.4323,0;
Duplicates	ChEBI189033_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189033_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189033_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189033_s0_p7.sdf