CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7027_s0_p7 (3204)

Formula C₉H₁₇NO₇

MW 251.24

InChIKey MSFSPUZXLOGKHJ-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 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.43

logP -3.4744

PSA 144.09

MR 54.6553

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.09712

PM7_Total_Energy_ev -3587.56955

PM7_Electronic_Energy_ev -23425.32347

PM7_Dipole_Debye 7.08375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev 0.22

PM7_COSMO_Area_square_ang 246.45

PM7_COSMO_Volue_cubic_ang 279.23

PM7_Electron_Affinity_ev -0.22

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 9.558

PM7_Global_Hardness_ev 4.779

PM7_Global_Softness_ev 0.2092487968194183

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.19475

PM7_Electrophilicity_ev 2.17456382088303

OPENEYE_Name (2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoate

SMILES C(=O)(C(C)OC1C(C(OC(C1O)CO)O)[NH3+])[O-]

Canonical_SMILES OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)O)C)[NH3+]

InChI 1/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/f/h10H

InChI_3D 1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/p+1/t3-,4-,5-,6-,7-,9+/m1/s1

AuxInfo 1/1/N:7,8,9,5,2,4,3,1,6,10,16,14,11,13,15,17,12/E:(13,14)/F:m/E:m/rA:34cCCCCCCCCCN+OOO-OOOOHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;;s5;s1s7;s2;d1;s5s6;s1;s4;s6;s8;s3s9;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s10;s10;s14;s15;s16;s10;/rC:.5174,-2.1754,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;2.0508,-.8913,0;1.4725,3.1448,0;1.2841,-1.5333,0;-1.4629,-1.1481,0;-.4219,-1.8324,0;0,2.0104,0;.6901,-3.1604,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;.642,-.7667,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.7297,-.508,0;2.3718,-1.2746,0;2.4341,-.5703,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6051,-1.9167,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;-1.933,-.978,0;

Duplicates ChEBI7027_s0_p7;ChEBI44312_p7;ChEBI47969_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7027_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7027_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7027_s0_p7.sdf

Formula	C₉H₁₇NO₇
MW	251.24
InChIKey	MSFSPUZXLOGKHJ-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	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.43
logP	-3.4744
PSA	144.09
MR	54.6553
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.09712
PM7_Total_Energy_ev	-3587.56955
PM7_Electronic_Energy_ev	-23425.32347
PM7_Dipole_Debye	7.08375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	0.22
PM7_COSMO_Area_square_ang	246.45
PM7_COSMO_Volue_cubic_ang	279.23
PM7_Electron_Affinity_ev	-0.22
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	9.558
PM7_Global_Hardness_ev	4.779
PM7_Global_Softness_ev	0.2092487968194183
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.19475
PM7_Electrophilicity_ev	2.17456382088303
OPENEYE_Name	(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoate
SMILES	C(=O)(C(C)OC1C(C(OC(C1O)CO)O)[NH3+])[O-]
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)O)C)[NH3+]
InChI	1/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/f/h10H
InChI_3D	1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/p+1/t3-,4-,5-,6-,7-,9+/m1/s1
AuxInfo	1/1/N:7,8,9,5,2,4,3,1,6,10,16,14,11,13,15,17,12/E:(13,14)/F:m/E:m/rA:34cCCCCCCCCCN+OOO-OOOOHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;;s5;s1s7;s2;d1;s5s6;s1;s4;s6;s8;s3s9;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s10;s10;s14;s15;s16;s10;/rC:.5174,-2.1754,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;2.0508,-.8913,0;1.4725,3.1448,0;1.2841,-1.5333,0;-1.4629,-1.1481,0;-.4219,-1.8324,0;0,2.0104,0;.6901,-3.1604,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;.642,-.7667,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.7297,-.508,0;2.3718,-1.2746,0;2.4341,-.5703,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6051,-1.9167,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;-1.933,-.978,0;
Duplicates	ChEBI7027_s0_p7;ChEBI44312_p7;ChEBI47969_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7027_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7027_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7027_s0_p7.sdf