CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7539_s0_p0 (3371)

Formula C₉H₁₇NO₈

MW 267.24

InChIKey CERZMXAJYMMUDR-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.13

logP -3.3489

PSA 173.7

MR 54.6742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.8358

PM7_Total_Energy_ev -3883.88777

PM7_Electronic_Energy_ev -25856.00704

PM7_Dipole_Debye 2.35318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.937

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 250.87

PM7_COSMO_Volue_cubic_ang 292.22

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 9.937

PM7_Energy_Gap_ev 9.786

PM7_Global_Hardness_ev 4.893

PM7_Global_Softness_ev 0.20437359493153484

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -1.22325

PM7_Electrophilicity_ev 2.599829961169017

OPENEYE_Name (2~{R},4~{S},5~{R},6~{R})-5-amino-2,4-dihydroxy-6-[(1~{S},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1(CC(C(C(O1)C(C(CO)O)O)N)O)O)O

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

InChI 1/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/f/h15H

InChI_3D 1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7+,9+/m0/s1

AuxInfo 1/1/N:2,7,4,9,3,8,5,1,6,10,16,14,18,17,11,13,15,12/E:(15,16)/F:2,7,4,9,3,8,5,1,6,10,16,14,18,17,13,11,15,12/rA:35cCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s2;;s5;s7s8;s3;d1;s5s6;s1;s4;s6;s7;s8;s9;s2;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s13;s14;s15;s16;s17;s18;/rC:-1.2132,2.441,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;2.5912,.7997,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;-2.5903,1.1954,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.9122,.4164,0;2.7627,1.2694,0;-2.3716,3.08,0;.9521,-1.8113,0;-2.9125,1.5778,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;

Duplicates ChEBI7539_s0_p0;ChEBI49022_p0;ChEBI49024_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7539_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7539_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7539_s0_p0.sdf

Formula	C₉H₁₇NO₈
MW	267.24
InChIKey	CERZMXAJYMMUDR-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.13
logP	-3.3489
PSA	173.7
MR	54.6742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.8358
PM7_Total_Energy_ev	-3883.88777
PM7_Electronic_Energy_ev	-25856.00704
PM7_Dipole_Debye	2.35318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.937
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	250.87
PM7_COSMO_Volue_cubic_ang	292.22
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	9.937
PM7_Energy_Gap_ev	9.786
PM7_Global_Hardness_ev	4.893
PM7_Global_Softness_ev	0.20437359493153484
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-1.22325
PM7_Electrophilicity_ev	2.599829961169017
OPENEYE_Name	(2~{R},4~{S},5~{R},6~{R})-5-amino-2,4-dihydroxy-6-[(1~{S},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1(CC(C(C(O1)C(C(CO)O)O)N)O)O)O
Canonical_SMILES	OC[C@H]([C@@H]([C@@H]1O[C@](O)(C[C@@H]([C@H]1N)O)C(=O)O)O)O
InChI	1/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/f/h15H
InChI_3D	1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7+,9+/m0/s1
AuxInfo	1/1/N:2,7,4,9,3,8,5,1,6,10,16,14,18,17,11,13,15,12/E:(15,16)/F:2,7,4,9,3,8,5,1,6,10,16,14,18,17,13,11,15,12/rA:35cCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s1s2;;s5;s7s8;s3;d1;s5s6;s1;s4;s6;s7;s8;s9;s2;s2;s3;s4;s5;s7;s7;s8;s9;s10;s10;s13;s14;s15;s16;s17;s18;/rC:-1.2132,2.441,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;2.5912,.7997,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;-2.5903,1.1954,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.9122,.4164,0;2.7627,1.2694,0;-2.3716,3.08,0;.9521,-1.8113,0;-2.9125,1.5778,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;
Duplicates	ChEBI7539_s0_p0;ChEBI49022_p0;ChEBI49024_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7539_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7539_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7539_s0_p0.sdf