CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03997_p0_t0 (4287)

Formula C₆H₁₂N₃O₄P

MW 221.15

InChIKey CWNDERHTHMWBSI-BLEIPKOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP 0.0891

PSA 131.27

MR 47.9472

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.27427

PM7_Total_Energy_ev -2816.91588

PM7_Electronic_Energy_ev -15509.68736

PM7_Dipole_Debye 7.65417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.532

PM7_LUMO_Energy_ev 0.21

PM7_COSMO_Area_square_ang 217.78

PM7_COSMO_Volue_cubic_ang 235.35

PM7_Electron_Affinity_ev -0.21

PM7_Ionization_Energy_ev 9.532

PM7_Energy_Gap_ev 9.742

PM7_Global_Hardness_ev 4.871

PM7_Global_Softness_ev 0.20529665366454528

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -1.21775

PM7_Electrophilicity_ev 2.2300267912133034

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

SMILES c1c(nc[nH]1)CC(COP(=O)(O)O)N

Canonical_SMILES N[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)/f/h8,10-11H

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)/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:4,1,5,2,6,3,9,8,7,11,12,10,13,14/E:(10,11)/rA:26cCCCCCCNNNOOOOPHHHHHHHHHHHH/rB:;d1;s3;;s4s5;d2s3;s1s2;s6;;;;s5;d10s11s12s13;s1;s2;s4;s4;s5;s5;s6;s8;s9;s9;s11;s12;/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;.3941,-2.9545,0;-.1159,-3.6544,0;-3.9031,-4.607,0;-1.3725,-5.3792,0;

Duplicates DB03997_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p0_t0.sdf

Formula	C₆H₁₂N₃O₄P
MW	221.15
InChIKey	CWNDERHTHMWBSI-BLEIPKOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	0.0891
PSA	131.27
MR	47.9472
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.27427
PM7_Total_Energy_ev	-2816.91588
PM7_Electronic_Energy_ev	-15509.68736
PM7_Dipole_Debye	7.65417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.532
PM7_LUMO_Energy_ev	0.21
PM7_COSMO_Area_square_ang	217.78
PM7_COSMO_Volue_cubic_ang	235.35
PM7_Electron_Affinity_ev	-0.21
PM7_Ionization_Energy_ev	9.532
PM7_Energy_Gap_ev	9.742
PM7_Global_Hardness_ev	4.871
PM7_Global_Softness_ev	0.20529665366454528
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-1.21775
PM7_Electrophilicity_ev	2.2300267912133034
OPENEYE_Name	[(2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propyl] dihydrogen phosphate
SMILES	c1c(nc[nH]1)CC(COP(=O)(O)O)N
Canonical_SMILES	N[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)/f/h8,10-11H
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)/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:4,1,5,2,6,3,9,8,7,11,12,10,13,14/E:(10,11)/rA:26cCCCCCCNNNOOOOPHHHHHHHHHHHH/rB:;d1;s3;;s4s5;d2s3;s1s2;s6;;;;s5;d10s11s12s13;s1;s2;s4;s4;s5;s5;s6;s8;s9;s9;s11;s12;/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;.3941,-2.9545,0;-.1159,-3.6544,0;-3.9031,-4.607,0;-1.3725,-5.3792,0;
Duplicates	DB03997_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03997_p0_t0.sdf