CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01868_p0_t1 (2103)

Formula C₁₁H₂₀N₃O₇P

MW 337.27

InChIKey DREJXTKPUGMERN-CCCCUAJZNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.96

logP -1.2202

PSA 190.48

MR 77.7184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.50197

PM7_Total_Energy_ev -4426.85876

PM7_Electronic_Energy_ev -31497.39751

PM7_Dipole_Debye 3.03121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.466

PM7_LUMO_Energy_ev 6.279

PM7_COSMO_Area_square_ang 310.49

PM7_COSMO_Volue_cubic_ang 379.23

PM7_Electron_Affinity_ev -6.279

PM7_Ionization_Energy_ev 2.466

PM7_Energy_Gap_ev 8.745

PM7_Global_Hardness_ev 4.3725

PM7_Global_Softness_ev 0.22870211549456831

PM7_Chemical_Potential_ev 1.9065

PM7_Electronigativity_ev -1.9065

PM7_Back_Donation_Energy_ev -1.093125

PM7_Electrophilicity_ev 0.4156366209262436

OPENEYE_Name (2~{S})-2-[(2-azaniumylacetyl)amino]-7-oxo-7-[[(1~{S})-1-phosphonatoethyl]amino]heptanoate

SMILES C(=O)(CCCCC(C(=O)[O-])NC(=O)C[NH3+])NC(C)P(=O)([O-])[O-]

Canonical_SMILES [NH3+]CC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H](P(=O)(O)O)C

InChI 1/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/p-2/fC11H20N3O7P/h12-14H/q-2

InChI_3D 1S/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/p+1/t7-,8-/m0/s1

AuxInfo 1/1/N:4,8,7,9,5,6,11,10,1,2,3,14,13,12,18,19,15,20,16,17,21,22/E:(17,18)(19,20,21)/F:m/E:m/rA:42cCCCCCCCCCCCNNN+O-O-O-OOOOPHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s7;s8;s3s9;s4;s2s10;s1s11;s6;s3;;;d1;d2;d3;;s11s16s17d21;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;-4,-5.1962,0;-1.634,-4.8301,0;.866,1.2321,0;-.5,-.866,0;-4.5,-6.0622,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;0,1.7321,0;-3,-5.1962,0;-.5,.866,0;-5,-6.9282,0;-1.634,-5.8301,0;-.366,3.0981,0;-1.366,1.366,0;1,0,0;-4.5,-4.3301,0;-.7679,-4.3301,0;-1.7321,2.7321,0;-.866,2.2321,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.933,-.616,0;-.067,-1.116,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;.25,2.1651,0;-2.75,-5.6292,0;-1,.866,0;-5.433,-6.6782,0;-4.567,-7.1782,0;-5.25,-7.3612,0;

Duplicates DB01868_p0_t1;DB01868_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p0_t1.sdf

Formula	C₁₁H₂₀N₃O₇P
MW	337.27
InChIKey	DREJXTKPUGMERN-CCCCUAJZNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.96
logP	-1.2202
PSA	190.48
MR	77.7184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.50197
PM7_Total_Energy_ev	-4426.85876
PM7_Electronic_Energy_ev	-31497.39751
PM7_Dipole_Debye	3.03121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.466
PM7_LUMO_Energy_ev	6.279
PM7_COSMO_Area_square_ang	310.49
PM7_COSMO_Volue_cubic_ang	379.23
PM7_Electron_Affinity_ev	-6.279
PM7_Ionization_Energy_ev	2.466
PM7_Energy_Gap_ev	8.745
PM7_Global_Hardness_ev	4.3725
PM7_Global_Softness_ev	0.22870211549456831
PM7_Chemical_Potential_ev	1.9065
PM7_Electronigativity_ev	-1.9065
PM7_Back_Donation_Energy_ev	-1.093125
PM7_Electrophilicity_ev	0.4156366209262436
OPENEYE_Name	(2~{S})-2-[(2-azaniumylacetyl)amino]-7-oxo-7-[[(1~{S})-1-phosphonatoethyl]amino]heptanoate
SMILES	C(=O)(CCCCC(C(=O)[O-])NC(=O)C[NH3+])NC(C)P(=O)([O-])[O-]
Canonical_SMILES	[NH3+]CC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H](P(=O)(O)O)C
InChI	1/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/p-2/fC11H20N3O7P/h12-14H/q-2
InChI_3D	1S/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:4,8,7,9,5,6,11,10,1,2,3,14,13,12,18,19,15,20,16,17,21,22/E:(17,18)(19,20,21)/F:m/E:m/rA:42cCCCCCCCCCCCNNN+O-O-O-OOOOPHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s7;s8;s3s9;s4;s2s10;s1s11;s6;s3;;;d1;d2;d3;;s11s16s17d21;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;-4,-5.1962,0;-1.634,-4.8301,0;.866,1.2321,0;-.5,-.866,0;-4.5,-6.0622,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;0,1.7321,0;-3,-5.1962,0;-.5,.866,0;-5,-6.9282,0;-1.634,-5.8301,0;-.366,3.0981,0;-1.366,1.366,0;1,0,0;-4.5,-4.3301,0;-.7679,-4.3301,0;-1.7321,2.7321,0;-.866,2.2321,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.933,-.616,0;-.067,-1.116,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;.25,2.1651,0;-2.75,-5.6292,0;-1,.866,0;-5.433,-6.6782,0;-4.567,-7.1782,0;-5.25,-7.3612,0;
Duplicates	DB01868_p0_t1;DB01868_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p0_t1.sdf