CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105755_s0 (5978)

Formula C₉H₁₇NO₇

MW 251.24

InChIKey HGJZPXBVSWPHRZ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.44

logP -3.6718

PSA 139.48

MR 53.1587

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.83327

PM7_Total_Energy_ev -3588.1593

PM7_Electronic_Energy_ev -22762.04549

PM7_Dipole_Debye 3.45135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev 0.924

PM7_COSMO_Area_square_ang 256.58

PM7_COSMO_Volue_cubic_ang 279.44

PM7_Electron_Affinity_ev -0.924

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 10.445

PM7_Global_Hardness_ev 5.2225

PM7_Global_Softness_ev 0.19147917663954045

PM7_Chemical_Potential_ev -4.2985

PM7_Electronigativity_ev 4.2985

PM7_Back_Donation_Energy_ev -1.305625

PM7_Electrophilicity_ev 1.7689901627573001

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-~{N}-(2-hydroxyethyl)-6-(hydroxymethyl)tetrahydropyran-2-carboxamide

SMILES C(=O)(C1C(C(C(C(O1)CO)O)O)O)NCCO

Canonical_SMILES OCCNC(=O)[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C9H17NO7/c11-2-1-10-9(16)8-7(15)6(14)5(13)4(3-12)17-8/h4-8,11-15H,1-3H2,(H,10,16)/f/h10H

InChI_3D 1S/C9H17NO7/c11-2-1-10-9(16)8-7(15)6(14)5(13)4(3-12)17-8/h4-8,11-15H,1-3H2,(H,10,16)/t4-,5+,6+,7+,8+/m0/s1

AuxInfo 1/1/N:8,9,7,6,5,4,3,2,1,10,17,16,15,14,13,11,12/F:m/rA:34cCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;;s8;s1s8;d1;s2s6;s3;s4;s5;s7;s9;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s17;/rC:-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-4.2191,1.7846,0;-5.2035,1.609,0;-3.2346,1.9602,0;-2.9305,.2551,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-6.188,1.4335,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.1313,1.2924,0;-4.3069,2.2769,0;-5.2913,2.1013,0;-5.1157,1.1168,0;-3.0645,2.4304,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-6.5101,1.8158,0;

Duplicates CHEMBL105755_s0;CHEMBL134270;CHEMBL136014;CHEMBL3351149

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105755_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105755_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105755_s0.sdf

Formula	C₉H₁₇NO₇
MW	251.24
InChIKey	HGJZPXBVSWPHRZ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.44
logP	-3.6718
PSA	139.48
MR	53.1587
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.83327
PM7_Total_Energy_ev	-3588.1593
PM7_Electronic_Energy_ev	-22762.04549
PM7_Dipole_Debye	3.45135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	0.924
PM7_COSMO_Area_square_ang	256.58
PM7_COSMO_Volue_cubic_ang	279.44
PM7_Electron_Affinity_ev	-0.924
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	10.445
PM7_Global_Hardness_ev	5.2225
PM7_Global_Softness_ev	0.19147917663954045
PM7_Chemical_Potential_ev	-4.2985
PM7_Electronigativity_ev	4.2985
PM7_Back_Donation_Energy_ev	-1.305625
PM7_Electrophilicity_ev	1.7689901627573001
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-~{N}-(2-hydroxyethyl)-6-(hydroxymethyl)tetrahydropyran-2-carboxamide
SMILES	C(=O)(C1C(C(C(C(O1)CO)O)O)O)NCCO
Canonical_SMILES	OCCNC(=O)[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C9H17NO7/c11-2-1-10-9(16)8-7(15)6(14)5(13)4(3-12)17-8/h4-8,11-15H,1-3H2,(H,10,16)/f/h10H
InChI_3D	1S/C9H17NO7/c11-2-1-10-9(16)8-7(15)6(14)5(13)4(3-12)17-8/h4-8,11-15H,1-3H2,(H,10,16)/t4-,5+,6+,7+,8+/m0/s1
AuxInfo	1/1/N:8,9,7,6,5,4,3,2,1,10,17,16,15,14,13,11,12/F:m/rA:34cCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;;s8;s1s8;d1;s2s6;s3;s4;s5;s7;s9;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s17;/rC:-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-4.2191,1.7846,0;-5.2035,1.609,0;-3.2346,1.9602,0;-2.9305,.2551,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-6.188,1.4335,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.1313,1.2924,0;-4.3069,2.2769,0;-5.2913,2.1013,0;-5.1157,1.1168,0;-3.0645,2.4304,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-6.5101,1.8158,0;
Duplicates	CHEMBL105755_s0;CHEMBL134270;CHEMBL136014;CHEMBL3351149
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105755_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105755_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105755_s0.sdf