CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11797 (9512)

Formula C₁₁H₁₉NO₉

MW 309.27

InChIKey KBGAYAKRZNYFFG-PKSIGTLHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -4.45

logP -3.6383

PSA 184.62

MR 65.7735

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.02177

PM7_Total_Energy_ev -4452.37134

PM7_Electronic_Energy_ev -30542.6435

PM7_Dipole_Debye 3.37937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.339

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 304.64

PM7_COSMO_Volue_cubic_ang 348.5

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 10.339

PM7_Energy_Gap_ev 9.701

PM7_Global_Hardness_ev 4.8505

PM7_Global_Softness_ev 0.20616431295742707

PM7_Chemical_Potential_ev -5.4885

PM7_Electronigativity_ev 5.4885

PM7_Back_Donation_Energy_ev -1.212625

PM7_Electrophilicity_ev 3.1052089733017216

OPENEYE_Name (4~{S},5~{R},6~{R},7~{S},8~{R})-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxo-nonanoic acid

SMILES C(=O)(C(=O)O)CC(C(C(C(C(CO)O)O)O)NC(=O)C)O

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

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

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

AuxInfo 1/1/N:4,5,6,3,8,1,9,7,11,10,2,12,17,15,18,13,19,21,20,14,16/E:(20,21)/F:4,5,6,3,8,1,9,7,11,10,2,12,17,15,18,13,19,21,20,16,14/rA:40cCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;;;s5s7;s6;s7;s9s10;s3s7;d1;d2;d3;s2;s6;s8;s9;s10;s11;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;/rC:;-.5,-.866,0;-2.366,1.0981,0;-3.2321,.5981,0;-.5,.866,0;-3.5,6.0622,0;-1.5,2.5981,0;-1,1.7321,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;-2.366,2.0981,0;1,0,0;-1.5,-.866,0;-1.5,.5981,0;0,-1.7321,0;-4,6.9282,0;-.134,2.2321,0;-2.134,5.6962,0;-1.134,3.9641,0;-3.366,3.8301,0;-2.9821,.1651,0;-3.4821,1.0311,0;-3.6651,.3481,0;-.067,1.116,0;-.933,.616,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.067,2.8481,0;-1.433,1.4821,0;-3.433,4.9462,0;-2.433,3.2141,0;-2.067,4.5801,0;-2.799,2.3481,0;-.25,-2.1651,0;-4.5,6.9282,0;.299,1.9821,0;-2.134,6.1962,0;-.701,3.7141,0;-3.799,4.0801,0;

Duplicates DB11797

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11797.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11797.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11797.sdf

Formula	C₁₁H₁₉NO₉
MW	309.27
InChIKey	KBGAYAKRZNYFFG-PKSIGTLHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-4.45
logP	-3.6383
PSA	184.62
MR	65.7735
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.02177
PM7_Total_Energy_ev	-4452.37134
PM7_Electronic_Energy_ev	-30542.6435
PM7_Dipole_Debye	3.37937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.339
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	304.64
PM7_COSMO_Volue_cubic_ang	348.5
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	10.339
PM7_Energy_Gap_ev	9.701
PM7_Global_Hardness_ev	4.8505
PM7_Global_Softness_ev	0.20616431295742707
PM7_Chemical_Potential_ev	-5.4885
PM7_Electronigativity_ev	5.4885
PM7_Back_Donation_Energy_ev	-1.212625
PM7_Electrophilicity_ev	3.1052089733017216
OPENEYE_Name	(4~{S},5~{R},6~{R},7~{S},8~{R})-5-acetamido-4,6,7,8,9-pentahydroxy-2-oxo-nonanoic acid
SMILES	C(=O)(C(=O)O)CC(C(C(C(C(CO)O)O)O)NC(=O)C)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@@H]([C@H](CC(=O)C(=O)O)O)NC(=O)C)O)O)O
InChI	1/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/f/h12,20H
InChI_3D	1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1
AuxInfo	1/1/N:4,5,6,3,8,1,9,7,11,10,2,12,17,15,18,13,19,21,20,14,16/E:(20,21)/F:4,5,6,3,8,1,9,7,11,10,2,12,17,15,18,13,19,21,20,16,14/rA:40cCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;;;s5s7;s6;s7;s9s10;s3s7;d1;d2;d3;s2;s6;s8;s9;s10;s11;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;/rC:;-.5,-.866,0;-2.366,1.0981,0;-3.2321,.5981,0;-.5,.866,0;-3.5,6.0622,0;-1.5,2.5981,0;-1,1.7321,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;-2.366,2.0981,0;1,0,0;-1.5,-.866,0;-1.5,.5981,0;0,-1.7321,0;-4,6.9282,0;-.134,2.2321,0;-2.134,5.6962,0;-1.134,3.9641,0;-3.366,3.8301,0;-2.9821,.1651,0;-3.4821,1.0311,0;-3.6651,.3481,0;-.067,1.116,0;-.933,.616,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.067,2.8481,0;-1.433,1.4821,0;-3.433,4.9462,0;-2.433,3.2141,0;-2.067,4.5801,0;-2.799,2.3481,0;-.25,-2.1651,0;-4.5,6.9282,0;.299,1.9821,0;-2.134,6.1962,0;-.701,3.7141,0;-3.799,4.0801,0;
Duplicates	DB11797
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11797.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11797.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11797.sdf