CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02927_p7 (3203)

Formula C₁₀H₁₉N₂O₇P

MW 310.24

InChIKey UJJZZEABROBUCE-DCLHXQJONA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 0.2303

PSA 170.61

MR 71.3837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.50048

PM7_Total_Energy_ev -4104.89633

PM7_Electronic_Energy_ev -26384.95698

PM7_Dipole_Debye 22.50981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.869

PM7_LUMO_Energy_ev 5.755

PM7_COSMO_Area_square_ang 306.73

PM7_COSMO_Volue_cubic_ang 339.63

PM7_Electron_Affinity_ev -5.755

PM7_Ionization_Energy_ev 2.869

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev 1.443

PM7_Electronigativity_ev -1.443

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 0.24144816790352505

OPENEYE_Name (7~{R},8~{S})-8-azaniumyl-7-(phosphonatooxycarbonylamino)nonanoate

SMILES C(=O)(CCCCCC(C(C)[NH3+])NC(=O)OP(=O)([O-])[O-])[O-]

Canonical_SMILES OC(=O)CCCCC[C@H]([C@@H]([NH3+])C)NC(=O)OP(=O)(O)O

InChI 1/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/p-2/fC10H19N2O7P/h11-12H/q-2

InChI_3D 1S/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/p+1/t7-,8+/m0/s1

AuxInfo 1/1/N:3,6,7,5,8,4,9,10,1,2,11,12,13,16,14,15,17,18,19,20/E:(13,14)(16,17,18)/F:m/E:m/rA:39cCCCCCCCCCCN+NOOOO-O-O-OPHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s3;s8s9;s9;s2s10;d1;d2;;s1;;;s2;d15s17s18s19;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s11;/rC:;3.9641,-2.866,0;4.1962,-4.732,0;-.5,-.866,0;-1,-1.7321,0;-.134,-2.2321,0;.7321,-2.7321,0;1.5981,-3.2321,0;3.3301,-4.2321,0;2.4641,-3.7321,0;2.8301,-5.0981,0;2.9641,-2.866,0;1,0,0;4.4641,-3.732,0;6.4641,-2,0;-.5,.866,0;5.4641,-3,0;5.4641,-1,0;4.4641,-2,0;5.4641,-2,0;4.4462,-4.299,0;3.9462,-5.1651,0;4.6292,-4.982,0;-.933,-.616,0;-.067,-1.116,0;-1.25,-2.1651,0;-1.433,-1.4821,0;-.384,-2.6651,0;.116,-1.799,0;.4821,-3.1651,0;.9821,-2.299,0;1.3481,-3.6651,0;1.8481,-2.799,0;3.5801,-3.799,0;2.2141,-4.1651,0;3.2631,-5.3481,0;2.3971,-4.8481,0;2.7141,-2.433,0;2.5801,-5.5311,0;

Duplicates DB02927_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02927_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02927_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02927_p7.sdf

Formula	C₁₀H₁₉N₂O₇P
MW	310.24
InChIKey	UJJZZEABROBUCE-DCLHXQJONA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	0.2303
PSA	170.61
MR	71.3837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.50048
PM7_Total_Energy_ev	-4104.89633
PM7_Electronic_Energy_ev	-26384.95698
PM7_Dipole_Debye	22.50981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.869
PM7_LUMO_Energy_ev	5.755
PM7_COSMO_Area_square_ang	306.73
PM7_COSMO_Volue_cubic_ang	339.63
PM7_Electron_Affinity_ev	-5.755
PM7_Ionization_Energy_ev	2.869
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	1.443
PM7_Electronigativity_ev	-1.443
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	0.24144816790352505
OPENEYE_Name	(7~{R},8~{S})-8-azaniumyl-7-(phosphonatooxycarbonylamino)nonanoate
SMILES	C(=O)(CCCCCC(C(C)[NH3+])NC(=O)OP(=O)([O-])[O-])[O-]
Canonical_SMILES	OC(=O)CCCCC[C@H]([C@@H]([NH3+])C)NC(=O)OP(=O)(O)O
InChI	1/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/p-2/fC10H19N2O7P/h11-12H/q-2
InChI_3D	1S/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/p+1/t7-,8+/m0/s1
AuxInfo	1/1/N:3,6,7,5,8,4,9,10,1,2,11,12,13,16,14,15,17,18,19,20/E:(13,14)(16,17,18)/F:m/E:m/rA:39cCCCCCCCCCCN+NOOOO-O-O-OPHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s3;s8s9;s9;s2s10;d1;d2;;s1;;;s2;d15s17s18s19;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s11;/rC:;3.9641,-2.866,0;4.1962,-4.732,0;-.5,-.866,0;-1,-1.7321,0;-.134,-2.2321,0;.7321,-2.7321,0;1.5981,-3.2321,0;3.3301,-4.2321,0;2.4641,-3.7321,0;2.8301,-5.0981,0;2.9641,-2.866,0;1,0,0;4.4641,-3.732,0;6.4641,-2,0;-.5,.866,0;5.4641,-3,0;5.4641,-1,0;4.4641,-2,0;5.4641,-2,0;4.4462,-4.299,0;3.9462,-5.1651,0;4.6292,-4.982,0;-.933,-.616,0;-.067,-1.116,0;-1.25,-2.1651,0;-1.433,-1.4821,0;-.384,-2.6651,0;.116,-1.799,0;.4821,-3.1651,0;.9821,-2.299,0;1.3481,-3.6651,0;1.8481,-2.799,0;3.5801,-3.799,0;2.2141,-4.1651,0;3.2631,-5.3481,0;2.3971,-4.8481,0;2.7141,-2.433,0;2.5801,-5.5311,0;
Duplicates	DB02927_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02927_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02927_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02927_p7.sdf