CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04561 (4866)

Formula C₁₀H₂₀NO₉P

MW 329.24

InChIKey QITAGYVZDNZULE-KKLHHFFQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.14

logP -2.7503

PSA 186.59

MR 67.791

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -452.51111

PM7_Total_Energy_ev -4520.6721

PM7_Electronic_Energy_ev -31751.21124

PM7_Dipole_Debye 3.40934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev 0.13

PM7_COSMO_Area_square_ang 302.98

PM7_COSMO_Volue_cubic_ang 355.82

PM7_Electron_Affinity_ev -0.13

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 9.611

PM7_Global_Hardness_ev 4.8055

PM7_Global_Softness_ev 0.2080948912704193

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -1.201375

PM7_Electrophilicity_ev 2.274508401831235

OPENEYE_Name [(2~{S},4~{S},5~{R},6~{R})-5-acetamido-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-yl]phosphonic acid

SMILES C(=O)(C)NC1C(CC(OC1C(C(CO)O)O)P(=O)(O)O)O

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

InChI 1/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/f/h11,17-18H

InChI_3D 1S/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7-,8+,9+,10+/m0/s1

AuxInfo 1/1/N:7,2,8,1,4,10,6,3,9,5,11,16,12,15,18,17,13,19,20,14,21/E:(17,18,19)/F:7,2,8,1,4,10,6,3,9,5,11,16,12,15,18,17,19,20,13,14,21/E:(17,18)/rA:41cCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s1;;s5;s8s9;s1s3;d1;;s5s6;s4;s8;s9;s10;;;s6d13s19s20;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s10;s11;s15;s16;s17;s18;s19;s20;/rC: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;2.1516,-1.0358,0;-.5342,3.4905,0;0,2.0104,0;1.1236,-1.3417,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-2.4108,2.7991,0;-1.8182,4.0831,0;-1.4725,3.1448,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;-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;.9521,-1.8113,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;-2.7951,3.119,0;-1.4983,4.4674,0;

Duplicates DB04561

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04561.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04561.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04561.sdf

Formula	C₁₀H₂₀NO₉P
MW	329.24
InChIKey	QITAGYVZDNZULE-KKLHHFFQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.14
logP	-2.7503
PSA	186.59
MR	67.791
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-452.51111
PM7_Total_Energy_ev	-4520.6721
PM7_Electronic_Energy_ev	-31751.21124
PM7_Dipole_Debye	3.40934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	0.13
PM7_COSMO_Area_square_ang	302.98
PM7_COSMO_Volue_cubic_ang	355.82
PM7_Electron_Affinity_ev	-0.13
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	9.611
PM7_Global_Hardness_ev	4.8055
PM7_Global_Softness_ev	0.2080948912704193
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-1.201375
PM7_Electrophilicity_ev	2.274508401831235
OPENEYE_Name	[(2~{S},4~{S},5~{R},6~{R})-5-acetamido-4-hydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-yl]phosphonic acid
SMILES	C(=O)(C)NC1C(CC(OC1C(C(CO)O)O)P(=O)(O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)O)P(=O)(O)O)O)O
InChI	1/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/f/h11,17-18H
InChI_3D	1S/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7-,8+,9+,10+/m0/s1
AuxInfo	1/1/N:7,2,8,1,4,10,6,3,9,5,11,16,12,15,18,17,13,19,20,14,21/E:(17,18,19)/F:7,2,8,1,4,10,6,3,9,5,11,16,12,15,18,17,19,20,13,14,21/E:(17,18)/rA:41cCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s1;;s5;s8s9;s1s3;d1;;s5s6;s4;s8;s9;s10;;;s6d13s19s20;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s10;s11;s15;s16;s17;s18;s19;s20;/rC: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;2.1516,-1.0358,0;-.5342,3.4905,0;0,2.0104,0;1.1236,-1.3417,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-2.4108,2.7991,0;-1.8182,4.0831,0;-1.4725,3.1448,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;-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;.9521,-1.8113,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0;-2.7951,3.119,0;-1.4983,4.4674,0;
Duplicates	DB04561
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04561.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04561.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04561.sdf