CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01868_p7_t0 (2104)

Formula C₁₁H₂₀N₃O₇P

MW 337.27

InChIKey DREJXTKPUGMERN-GREKVXBZNA-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 -4.85

logP -0.3214

PSA 197.46

MR 82.2286

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.50628

PM7_Total_Energy_ev -4425.98833

PM7_Electronic_Energy_ev -31904.9419

PM7_Dipole_Debye 6.00594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.041

PM7_LUMO_Energy_ev 6.598

PM7_COSMO_Area_square_ang 303.66

PM7_COSMO_Volue_cubic_ang 368.13

PM7_Electron_Affinity_ev -6.598

PM7_Ionization_Energy_ev 2.041

PM7_Energy_Gap_ev 8.639

PM7_Global_Hardness_ev 4.3195

PM7_Global_Softness_ev 0.23150827642088204

PM7_Chemical_Potential_ev 2.2785

PM7_Electronigativity_ev -2.2785

PM7_Back_Donation_Energy_ev -1.079875

PM7_Electrophilicity_ev 0.6009448142146082

OPENEYE_Name (2~{S},7~{Z})-2-[(~{Z})-(2-azaniumyl-1-hydroxy-ethylidene)amino]-7-hydroxy-7-[(1~{S})-1-phosphonatoethyl]imino-heptanoate

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

Canonical_SMILES [NH3+]C/C(=N/[C@H](C(=O)O)CCCC/C(=N/[C@@H](P(=O)(O)O)C)/O)/O

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/h12,15-16H/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:4,8,7,9,5,6,11,10,1,2,3,14,12,13,15,18,16,19,17,20,21,22/E:(17,18)(19,20,21)/F:m/E:m/rA:42cCCCCCCCCCCCNNN+OOOOO-O-O-PHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s7;s8;s3s9;s4;w1s11;w2s10;s6;s1;d3;;s2;s3;;;s11d17s20s21;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s18;s14;s15;/rC:;-4.2321,-4.3301,0;-1.634,-4.8301,0;.634,1.366,0;-.5,-.866,0;-5.0981,-3.8301,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1.5,.866,0;1,0,0;-3.366,-3.8301,0;-5.9641,-3.3301,0;-.5,.866,0;-.7679,-4.3301,0;1.866,-.5,0;-4.232,-5.3301,0;-1.634,-5.8301,0;2.866,1.2321,0;3.2321,-.134,0;2.366,.366,0;.884,1.799,0;.384,.933,0;.201,1.616,0;-.933,-.616,0;-.067,-1.116,0;-4.8481,-3.3971,0;-5.3481,-4.2631,0;-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;-2.75,-4.7631,0;1.75,1.299,0;-5.7141,-2.8971,0;-6.2141,-3.7631,0;-4.6651,-5.5801,0;-6.3971,-3.0801,0;-1,.866,0;

Duplicates DB01868_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p7_t0.sdf

Formula	C₁₁H₂₀N₃O₇P
MW	337.27
InChIKey	DREJXTKPUGMERN-GREKVXBZNA-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	-4.85
logP	-0.3214
PSA	197.46
MR	82.2286
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.50628
PM7_Total_Energy_ev	-4425.98833
PM7_Electronic_Energy_ev	-31904.9419
PM7_Dipole_Debye	6.00594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.041
PM7_LUMO_Energy_ev	6.598
PM7_COSMO_Area_square_ang	303.66
PM7_COSMO_Volue_cubic_ang	368.13
PM7_Electron_Affinity_ev	-6.598
PM7_Ionization_Energy_ev	2.041
PM7_Energy_Gap_ev	8.639
PM7_Global_Hardness_ev	4.3195
PM7_Global_Softness_ev	0.23150827642088204
PM7_Chemical_Potential_ev	2.2785
PM7_Electronigativity_ev	-2.2785
PM7_Back_Donation_Energy_ev	-1.079875
PM7_Electrophilicity_ev	0.6009448142146082
OPENEYE_Name	(2~{S},7~{Z})-2-[(~{Z})-(2-azaniumyl-1-hydroxy-ethylidene)amino]-7-hydroxy-7-[(1~{S})-1-phosphonatoethyl]imino-heptanoate
SMILES	C(=NC(C)P(=O)([O-])[O-])(CCCCC(C(=O)[O-])N=C(C[NH3+])O)O
Canonical_SMILES	[NH3+]C/C(=N/[C@H](C(=O)O)CCCC/C(=N/[C@@H](P(=O)(O)O)C)/O)/O
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/h12,15-16H/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:4,8,7,9,5,6,11,10,1,2,3,14,12,13,15,18,16,19,17,20,21,22/E:(17,18)(19,20,21)/F:m/E:m/rA:42cCCCCCCCCCCCNNN+OOOOO-O-O-PHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s7;s8;s3s9;s4;w1s11;w2s10;s6;s1;d3;;s2;s3;;;s11d17s20s21;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s18;s14;s15;/rC:;-4.2321,-4.3301,0;-1.634,-4.8301,0;.634,1.366,0;-.5,-.866,0;-5.0981,-3.8301,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1.5,.866,0;1,0,0;-3.366,-3.8301,0;-5.9641,-3.3301,0;-.5,.866,0;-.7679,-4.3301,0;1.866,-.5,0;-4.232,-5.3301,0;-1.634,-5.8301,0;2.866,1.2321,0;3.2321,-.134,0;2.366,.366,0;.884,1.799,0;.384,.933,0;.201,1.616,0;-.933,-.616,0;-.067,-1.116,0;-4.8481,-3.3971,0;-5.3481,-4.2631,0;-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;-2.75,-4.7631,0;1.75,1.299,0;-5.7141,-2.8971,0;-6.2141,-3.7631,0;-4.6651,-5.5801,0;-6.3971,-3.0801,0;-1,.866,0;
Duplicates	DB01868_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p7_t0.sdf