CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07329_p0_t0 (6751)

Formula C₁₃H₁₉N₂O₇P

MW 346.28

InChIKey RWVBLRUMXIXUAR-AWMDRGOZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 2.2015

PSA 157.54

MR 83.1464

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.28843

PM7_Total_Energy_ev -4468.1325

PM7_Electronic_Energy_ev -30904.04443

PM7_Dipole_Debye 8.88962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 334.44

PM7_COSMO_Volue_cubic_ang 397.94

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 3.3237520305193207

OPENEYE_Name 5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic acid

SMILES c1cc(ccc1CN(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]

Canonical_SMILES OC(=O)CCCCN(CP(=O)(O)O)Cc1ccc(cc1)[N](=O)O

InChI 1/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)/f/h16,20-21H

InChI_3D 1S/C13H20N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H,18,19)(H2,20,21,22)

AuxInfo 1/1/N:10,11,9,1,2,3,4,12,8,13,5,6,7,14,15,17,20,16,18,19,21,22,23/E:(4,5)(6,7)(16,17)(18,19)(20,21,22)/F:10,11,9,1,2,3,4,12,8,13,5,6,7,14,15,20,17,16,18,21,22,19,23/E:(4,5)(6,7)(18,19)(20,21)/CRV:15.5/rA:42cCCCCCCCCCCCCCNN+O-OOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;s11;;s8s12s13;s6;s15;d7;d15;;s7;;;s13d19s21s22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.3301,-4.5,0;0,-1,0;3.4641,-4,0;2.5981,-3.5,0;1.7321,-3,0;.866,-2.5,0;-.866,-2.5,0;0,-2,0;0,3.0104,0;-.866,3.5104,0;4.3301,-5.5,0;.866,3.5104,0;-1.2321,-3.866,0;5.1962,-4,0;-2.2321,-2.134,0;-2.5981,-3.5,0;-1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;3.2141,-4.433,0;3.7141,-3.567,0;2.3481,-3.933,0;2.8481,-3.067,0;1.4821,-3.433,0;1.9821,-2.567,0;.616,-2.933,0;1.116,-2.067,0;-.616,-2.933,0;-1.116,-2.067,0;5.6292,-4.25,0;-2.7321,-2.134,0;-2.5981,-4,0;

Duplicates DB07329_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07329_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07329_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07329_p0_t0.sdf

Formula	C₁₃H₁₉N₂O₇P
MW	346.28
InChIKey	RWVBLRUMXIXUAR-AWMDRGOZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	2.2015
PSA	157.54
MR	83.1464
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.28843
PM7_Total_Energy_ev	-4468.1325
PM7_Electronic_Energy_ev	-30904.04443
PM7_Dipole_Debye	8.88962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	334.44
PM7_COSMO_Volue_cubic_ang	397.94
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	3.3237520305193207
OPENEYE_Name	5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic acid
SMILES	c1cc(ccc1CN(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]
Canonical_SMILES	OC(=O)CCCCN(CP(=O)(O)O)Cc1ccc(cc1)[N](=O)O
InChI	1/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)/f/h16,20-21H
InChI_3D	1S/C13H20N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H,18,19)(H2,20,21,22)
AuxInfo	1/1/N:10,11,9,1,2,3,4,12,8,13,5,6,7,14,15,17,20,16,18,19,21,22,23/E:(4,5)(6,7)(16,17)(18,19)(20,21,22)/F:10,11,9,1,2,3,4,12,8,13,5,6,7,14,15,20,17,16,18,21,22,19,23/E:(4,5)(6,7)(18,19)(20,21)/CRV:15.5/rA:42cCCCCCCCCCCCCCNN+O-OOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;s11;;s8s12s13;s6;s15;d7;d15;;s7;;;s13d19s21s22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.3301,-4.5,0;0,-1,0;3.4641,-4,0;2.5981,-3.5,0;1.7321,-3,0;.866,-2.5,0;-.866,-2.5,0;0,-2,0;0,3.0104,0;-.866,3.5104,0;4.3301,-5.5,0;.866,3.5104,0;-1.2321,-3.866,0;5.1962,-4,0;-2.2321,-2.134,0;-2.5981,-3.5,0;-1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;3.2141,-4.433,0;3.7141,-3.567,0;2.3481,-3.933,0;2.8481,-3.067,0;1.4821,-3.433,0;1.9821,-2.567,0;.616,-2.933,0;1.116,-2.067,0;-.616,-2.933,0;-1.116,-2.067,0;5.6292,-4.25,0;-2.7321,-2.134,0;-2.5981,-4,0;
Duplicates	DB07329_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07329_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07329_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07329_p0_t0.sdf