CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17012_s0 (6075)

Formula C₁₁H₁₉NO₉

MW 309.27

InChIKey SQVRNKJHWKZAKO-YDKJUMFQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -4.01

logP -3.4809

PSA 176.78

MR 64.5825

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.73332

PM7_Total_Energy_ev -4452.47763

PM7_Electronic_Energy_ev -31718.69229

PM7_Dipole_Debye 3.7204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.943

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 291.93

PM7_COSMO_Volue_cubic_ang 343.94

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 9.943

PM7_Energy_Gap_ev 9.728

PM7_Global_Hardness_ev 4.864

PM7_Global_Softness_ev 0.20559210526315788

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.216

PM7_Electrophilicity_ev 2.6517517475328947

OPENEYE_Name (2~{R},4~{S},5~{R},6~{R})-5-acetamido-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)NC(=O)C)O)O)O

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

InChI 1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/f/h12,18H

InChI_3D 1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8-,9+,11+/m0/s1

AuxInfo 1/1/N:8,3,9,2,5,11,4,10,6,1,7,12,19,14,17,21,20,13,16,18,15/E:(18,19)/F:8,3,9,2,5,11,4,10,6,1,7,12,19,14,17,21,20,16,13,18,15/rA:40cCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s3;s2;;s6;s9s10;s2s4;d1;d2;s6s7;s1;s5;s7;s9;s10;s11;s3;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;/rC:-1.2132,2.441,0;2.4945,-.0965,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;3.4795,.0762,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-.5734,3.2096,0;2.1516,-1.0358,0;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;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.0239,1.1399,0;-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 ChEBI17012_s0;ChEBI45744;ChEBI49026;ChEBI61599

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17012_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17012_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17012_s0.sdf

Formula	C₁₁H₁₉NO₉
MW	309.27
InChIKey	SQVRNKJHWKZAKO-YDKJUMFQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-4.01
logP	-3.4809
PSA	176.78
MR	64.5825
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.73332
PM7_Total_Energy_ev	-4452.47763
PM7_Electronic_Energy_ev	-31718.69229
PM7_Dipole_Debye	3.7204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.943
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	291.93
PM7_COSMO_Volue_cubic_ang	343.94
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	9.943
PM7_Energy_Gap_ev	9.728
PM7_Global_Hardness_ev	4.864
PM7_Global_Softness_ev	0.20559210526315788
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.216
PM7_Electrophilicity_ev	2.6517517475328947
OPENEYE_Name	(2~{R},4~{S},5~{R},6~{R})-5-acetamido-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)NC(=O)C)O)O)O
Canonical_SMILES	OC[C@H]([C@@H]([C@@H]1O[C@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
InChI	1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/f/h12,18H
InChI_3D	1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8-,9+,11+/m0/s1
AuxInfo	1/1/N:8,3,9,2,5,11,4,10,6,1,7,12,19,14,17,21,20,13,16,18,15/E:(18,19)/F:8,3,9,2,5,11,4,10,6,1,7,12,19,14,17,21,20,16,13,18,15/rA:40cCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s3;s2;;s6;s9s10;s2s4;d1;d2;s6s7;s1;s5;s7;s9;s10;s11;s3;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;/rC:-1.2132,2.441,0;2.4945,-.0965,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;3.4795,.0762,0;2.1639,5.0215,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-.5734,3.2096,0;2.1516,-1.0358,0;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;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;2.6331,4.8486,0;1.6948,5.1943,0;1.0033,3.3177,0;2.2874,3.9103,0;2.0239,1.1399,0;-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	ChEBI17012_s0;ChEBI45744;ChEBI49026;ChEBI61599
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17012_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17012_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17012_s0.sdf