CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03997_p0_t1 (4288)

Formula C₆H₁₁N₃O₄P

MW 220.14

InChIKey CWNDERHTHMWBSI-QIUQLXSENA-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 -201.27012

PM7_Total_Energy_ev -2803.30526

PM7_Electronic_Energy_ev -15085.60348

PM7_Dipole_Debye 15.07395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.428

PM7_LUMO_Energy_ev 2.569

PM7_COSMO_Area_square_ang 214.61

PM7_COSMO_Volue_cubic_ang 225.34

PM7_Electron_Affinity_ev -2.569

PM7_Ionization_Energy_ev 4.428

PM7_Energy_Gap_ev 6.997

PM7_Global_Hardness_ev 3.4985

PM7_Global_Softness_ev 0.28583678719451194

PM7_Chemical_Potential_ev -0.9295

PM7_Electronigativity_ev 0.9295

PM7_Back_Donation_Energy_ev -0.874625

PM7_Electrophilicity_ev 0.12347724024581963

OPENEYE_Name [(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)propyl] phosphate

SMILES c1c([nH]cn1)CC(COP(=O)([O-])[O-])[NH3+]

Canonical_SMILES [NH3+][C@@H](Cc1cnc[nH]1)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/h7,9H/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:4,1,5,2,6,3,9,7,8,10,11,12,13,14/E:(10,11,12)/F:m/E:m/rA:25cCCCCCCNNN+O-O-OOPHHHHHHHHHHH/rB:;d1;s3;;s4s5;s1d2;s2s3;s6;;;;s5;s10s11d12s13;s1;s2;s4;s4;s5;s5;s6;s8;s9;s9;s9;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;-3.16,1.8779,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-6.0136,2.8038,0;-4.7537,3.4463,0;-5.371,1.544,0;-4.1112,2.1865,0;-5.0624,2.4952,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-2.0545,2.0448,0;.4999,2.0426,0;-2.0419,.4637,0;-2.9931,.7724,0;-2.6718,.1424,0;

Duplicates DB03997_p0_t1;DB03997_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p0_t1.sdf

Formula	C₆H₁₁N₃O₄P
MW	220.14
InChIKey	CWNDERHTHMWBSI-QIUQLXSENA-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	-201.27012
PM7_Total_Energy_ev	-2803.30526
PM7_Electronic_Energy_ev	-15085.60348
PM7_Dipole_Debye	15.07395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.428
PM7_LUMO_Energy_ev	2.569
PM7_COSMO_Area_square_ang	214.61
PM7_COSMO_Volue_cubic_ang	225.34
PM7_Electron_Affinity_ev	-2.569
PM7_Ionization_Energy_ev	4.428
PM7_Energy_Gap_ev	6.997
PM7_Global_Hardness_ev	3.4985
PM7_Global_Softness_ev	0.28583678719451194
PM7_Chemical_Potential_ev	-0.9295
PM7_Electronigativity_ev	0.9295
PM7_Back_Donation_Energy_ev	-0.874625
PM7_Electrophilicity_ev	0.12347724024581963
OPENEYE_Name	[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)propyl] phosphate
SMILES	c1c([nH]cn1)CC(COP(=O)([O-])[O-])[NH3+]
Canonical_SMILES	[NH3+][C@@H](Cc1cnc[nH]1)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/h7,9H/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:4,1,5,2,6,3,9,7,8,10,11,12,13,14/E:(10,11,12)/F:m/E:m/rA:25cCCCCCCNNN+O-O-OOPHHHHHHHHHHH/rB:;d1;s3;;s4s5;s1d2;s2s3;s6;;;;s5;s10s11d12s13;s1;s2;s4;s4;s5;s5;s6;s8;s9;s9;s9;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;-3.16,1.8779,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-6.0136,2.8038,0;-4.7537,3.4463,0;-5.371,1.544,0;-4.1112,2.1865,0;-5.0624,2.4952,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-2.0545,2.0448,0;.4999,2.0426,0;-2.0419,.4637,0;-2.9931,.7724,0;-2.6718,.1424,0;
Duplicates	DB03997_p0_t1;DB03997_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p0_t1.sdf