CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03951_s0 (4247)

Formula C₈H₁₆NO₉P

MW 301.19

InChIKey BRGMHAYQAZFZDJ-BMHXCYGKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.81

logP -2.5697

PSA 175.59

MR 58.1002

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.17221

PM7_Total_Energy_ev -4221.66453

PM7_Electronic_Energy_ev -26151.81459

PM7_Dipole_Debye 4.26652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.244

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 285.3

PM7_COSMO_Volue_cubic_ang 308.45

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 10.244

PM7_Energy_Gap_ev 9.884

PM7_Global_Hardness_ev 4.942

PM7_Global_Softness_ev 0.20234722784297854

PM7_Chemical_Potential_ev -5.302

PM7_Electronigativity_ev 5.302

PM7_Back_Donation_Energy_ev -1.2355

PM7_Electrophilicity_ev 2.844112100364225

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate

SMILES C(=O)(C)NC1C(C(C(OC1O)COP(=O)(O)O)O)O

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

InChI 1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/f/h9,14-15H

InChI_3D 1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:7,8,1,5,2,4,3,6,9,10,14,13,15,11,16,17,18,12,19/E:(14,15,16)/F:7,8,1,5,2,4,3,6,9,10,14,13,15,16,17,11,18,12,19/E:(14,15)/rA:35cCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;;s5s6;s3;s4;s6;;;s8;d11s16s17s18;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;3.4866,4.9956,0;.8413,5.0473,0;

Duplicates DB03951_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03951_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03951_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03951_s0.sdf

Formula	C₈H₁₆NO₉P
MW	301.19
InChIKey	BRGMHAYQAZFZDJ-BMHXCYGKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.81
logP	-2.5697
PSA	175.59
MR	58.1002
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.17221
PM7_Total_Energy_ev	-4221.66453
PM7_Electronic_Energy_ev	-26151.81459
PM7_Dipole_Debye	4.26652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.244
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	285.3
PM7_COSMO_Volue_cubic_ang	308.45
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	10.244
PM7_Energy_Gap_ev	9.884
PM7_Global_Hardness_ev	4.942
PM7_Global_Softness_ev	0.20234722784297854
PM7_Chemical_Potential_ev	-5.302
PM7_Electronigativity_ev	5.302
PM7_Back_Donation_Energy_ev	-1.2355
PM7_Electrophilicity_ev	2.844112100364225
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate
SMILES	C(=O)(C)NC1C(C(C(OC1O)COP(=O)(O)O)O)O
Canonical_SMILES	CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)(O)O
InChI	1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/f/h9,14-15H
InChI_3D	1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:7,8,1,5,2,4,3,6,9,10,14,13,15,11,16,17,18,12,19/E:(14,15,16)/F:7,8,1,5,2,4,3,6,9,10,14,13,15,16,17,11,18,12,19/E:(14,15)/rA:35cCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;s1s2;d1;;s5s6;s3;s4;s6;;;s8;d11s16s17s18;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.0916,-.5589,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;3.4866,4.9956,0;.8413,5.0473,0;
Duplicates	DB03951_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03951_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03951_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03951_s0.sdf