CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7027_s0_p0 (3203)

Formula C₉H₁₇NO₇

MW 251.24

InChIKey MSFSPUZXLOGKHJ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

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 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.92

logP -2.0573

PSA 142.47

MR 53.3976

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.01117

PM7_Total_Energy_ev -3588.6074

PM7_Electronic_Energy_ev -23023.78255

PM7_Dipole_Debye 3.29812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev 0.422

PM7_COSMO_Area_square_ang 253.35

PM7_COSMO_Volue_cubic_ang 283.89

PM7_Electron_Affinity_ev -0.422

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 10.145

PM7_Global_Hardness_ev 5.0725

PM7_Global_Softness_ev 0.19714144898965008

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -1.268125

PM7_Electrophilicity_ev 2.131803868900936

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

SMILES C(=O)(C(C)OC1C(C(OC(C1O)CO)O)N)O

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

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/h13H

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)/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:7,8,9,5,2,4,3,1,6,10,16,14,13,11,15,17,12/rA:34cCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/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;s13;s14;s15;s16;/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;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.3068,-3.4814,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;

Duplicates ChEBI7027_s0_p0;ChEBI44312_p0;ChEBI47969_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7027_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7027_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7027_s0_p0.sdf

Formula	C₉H₁₇NO₇
MW	251.24
InChIKey	MSFSPUZXLOGKHJ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
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	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.92
logP	-2.0573
PSA	142.47
MR	53.3976
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.01117
PM7_Total_Energy_ev	-3588.6074
PM7_Electronic_Energy_ev	-23023.78255
PM7_Dipole_Debye	3.29812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	0.422
PM7_COSMO_Area_square_ang	253.35
PM7_COSMO_Volue_cubic_ang	283.89
PM7_Electron_Affinity_ev	-0.422
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	10.145
PM7_Global_Hardness_ev	5.0725
PM7_Global_Softness_ev	0.19714144898965008
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-1.268125
PM7_Electrophilicity_ev	2.131803868900936
OPENEYE_Name	(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-amino-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoic acid
SMILES	C(=O)(C(C)OC1C(C(OC(C1O)CO)O)N)O
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)O)C)N
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/h13H
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)/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:7,8,9,5,2,4,3,1,6,10,16,14,13,11,15,17,12/rA:34cCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/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;s13;s14;s15;s16;/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;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.3068,-3.4814,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;
Duplicates	ChEBI7027_s0_p0;ChEBI44312_p0;ChEBI47969_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7027_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7027_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7027_s0_p0.sdf