CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03997_p7_t0 (4289)

Formula C₆H₁₁N₃O₄P

MW 220.14

InChIKey CWNDERHTHMWBSI-ZGATVDLLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.41

logP -1.328

PSA 132.89

MR 49.2049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.01934

PM7_Total_Energy_ev -2803.24888

PM7_Electronic_Energy_ev -15223.60999

PM7_Dipole_Debye 16.84701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.233

PM7_LUMO_Energy_ev 2.893

PM7_COSMO_Area_square_ang 210.92

PM7_COSMO_Volue_cubic_ang 224.68

PM7_Electron_Affinity_ev -2.893

PM7_Ionization_Energy_ev 4.233

PM7_Energy_Gap_ev 7.126

PM7_Global_Hardness_ev 3.563

PM7_Global_Softness_ev 0.280662363177098

PM7_Chemical_Potential_ev -0.67

PM7_Electronigativity_ev 0.67

PM7_Back_Donation_Energy_ev -0.89075

PM7_Electrophilicity_ev 0.06299466741509964

OPENEYE_Name [(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-4-yl)propyl] phosphate

SMILES c1c(nc[nH]1)CC(COP(=O)([O-])[O-])[NH3+]

Canonical_SMILES [NH3+][C@@H](Cc1c[nH]cn1)COP(=O)(O)O

InChI 1/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p-1/fC6H11N3O4P/h7-8H/q-1

InChI_3D 1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p+1/t5-/m0/s1

AuxInfo 1/1/N:4,1,5,2,6,3,9,8,7,10,11,12,13,14/E:(10,11,12)/F:m/E:m/rA:25cCCCCCCNNN+OO-O-OPHHHHHHHHHHH/rB:;d1;s3;;s4s5;d2s3;s1s2;s6;;;;s5;d10s11s12s13;s1;s2;s4;s4;s5;s5;s6;s8;s9;s9;s9;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;-1.4601,-3.3766,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-.063,-3.1572,0;-3.2267,-5.8013,0;-3.446,-4.4042,0;-1.8296,-5.5819,0;-2.0489,-4.1848,0;-2.6378,-4.9931,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.2753,-2.2739,0;.8064,1.0907,0;.2314,-2.7531,0;-.3574,-3.5613,0;.3411,-3.4517,0;

Duplicates DB03997_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p7_t0.sdf

Formula	C₆H₁₁N₃O₄P
MW	220.14
InChIKey	CWNDERHTHMWBSI-ZGATVDLLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.41
logP	-1.328
PSA	132.89
MR	49.2049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.01934
PM7_Total_Energy_ev	-2803.24888
PM7_Electronic_Energy_ev	-15223.60999
PM7_Dipole_Debye	16.84701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.233
PM7_LUMO_Energy_ev	2.893
PM7_COSMO_Area_square_ang	210.92
PM7_COSMO_Volue_cubic_ang	224.68
PM7_Electron_Affinity_ev	-2.893
PM7_Ionization_Energy_ev	4.233
PM7_Energy_Gap_ev	7.126
PM7_Global_Hardness_ev	3.563
PM7_Global_Softness_ev	0.280662363177098
PM7_Chemical_Potential_ev	-0.67
PM7_Electronigativity_ev	0.67
PM7_Back_Donation_Energy_ev	-0.89075
PM7_Electrophilicity_ev	0.06299466741509964
OPENEYE_Name	[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-4-yl)propyl] phosphate
SMILES	c1c(nc[nH]1)CC(COP(=O)([O-])[O-])[NH3+]
Canonical_SMILES	[NH3+][C@@H](Cc1c[nH]cn1)COP(=O)(O)O
InChI	1/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p-1/fC6H11N3O4P/h7-8H/q-1
InChI_3D	1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p+1/t5-/m0/s1
AuxInfo	1/1/N:4,1,5,2,6,3,9,8,7,10,11,12,13,14/E:(10,11,12)/F:m/E:m/rA:25cCCCCCCNNN+OO-O-OPHHHHHHHHHHH/rB:;d1;s3;;s4s5;d2s3;s1s2;s6;;;;s5;d10s11s12s13;s1;s2;s4;s4;s5;s5;s6;s8;s9;s9;s9;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;-1.4601,-3.3766,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-.063,-3.1572,0;-3.2267,-5.8013,0;-3.446,-4.4042,0;-1.8296,-5.5819,0;-2.0489,-4.1848,0;-2.6378,-4.9931,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.2753,-2.2739,0;.8064,1.0907,0;.2314,-2.7531,0;-.3574,-3.5613,0;.3411,-3.4517,0;
Duplicates	DB03997_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p7_t0.sdf