CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07329_p0_t1 (6752)

Formula C₁₃H₁₇N₂O₇P

MW 344.26

InChIKey RWVBLRUMXIXUAR-XLOALTMZNA-L

Entry_Date 2023-09-01

Net_Charge -2

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 4

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 0.893

PSA 154.9

MR 85.9846

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.59298

PM7_Total_Energy_ev -4441.18529

PM7_Electronic_Energy_ev -30114.67475

PM7_Dipole_Debye 10.23026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.242

PM7_LUMO_Energy_ev 2.789

PM7_COSMO_Area_square_ang 330.2

PM7_COSMO_Volue_cubic_ang 382.73

PM7_Electron_Affinity_ev -2.789

PM7_Ionization_Energy_ev 2.242

PM7_Energy_Gap_ev 5.031

PM7_Global_Hardness_ev 2.5155

PM7_Global_Softness_ev 0.3975352812562115

PM7_Chemical_Potential_ev 0.2735

PM7_Electronigativity_ev -0.2735

PM7_Back_Donation_Energy_ev -0.628875

PM7_Electrophilicity_ev 0.014868266746173723

OPENEYE_Name 5-[(~{R})-(4-nitrophenyl)methyl-(phosphonatomethyl)ammonio]pentanoate

SMILES c1cc(ccc1C[NH+](CCCCC(=O)[O-])CP(=O)([O-])[O-])N(=O)=O

Canonical_SMILES OC(=O)CCCC[N@@H+](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)/p-2/fC13H17N2O7P/h14H/q-2

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:10,11,9,1,2,3,4,12,8,13,5,6,7,15,14,16,19,20,21,17,18,22,23/E:(4,5)(6,7)(16,17)(18,19)(20,21,22)/F:m/E:m/CRV:15.5/rA:40cCCCCCCCCCCCCCNN+O-O-O-OOOOPHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;s11;;s6;s8s12s13;s7;;;d7;d14;d14;;s13s17s18d22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;5,-2,0;0,-1,0;4,-2,0;3,-2,0;2,-2,0;1,-2,0;-1,-2,0;0,3.0104,0;0,-2,0;5.5,-1.134,0;-2,-3,0;-2,-1,0;5.5,-2.866,0;-.866,3.5104,0;.866,3.5104,0;-3,-2,0;-2,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;4,-2.5,0;4,-1.5,0;3,-2.5,0;3,-1.5,0;2,-2.5,0;2,-1.5,0;1,-2.5,0;1,-1.5,0;-1,-2.5,0;-1,-1.5,0;0,-2.5,0;

Duplicates DB07329_p0_t1;DB07329_p7_t0;DB07329_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07329_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07329_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07329_p0_t1.sdf

Formula	C₁₃H₁₇N₂O₇P
MW	344.26
InChIKey	RWVBLRUMXIXUAR-XLOALTMZNA-L
Entry_Date	2023-09-01
Net_Charge	-2
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	4
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	0.893
PSA	154.9
MR	85.9846
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.59298
PM7_Total_Energy_ev	-4441.18529
PM7_Electronic_Energy_ev	-30114.67475
PM7_Dipole_Debye	10.23026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.242
PM7_LUMO_Energy_ev	2.789
PM7_COSMO_Area_square_ang	330.2
PM7_COSMO_Volue_cubic_ang	382.73
PM7_Electron_Affinity_ev	-2.789
PM7_Ionization_Energy_ev	2.242
PM7_Energy_Gap_ev	5.031
PM7_Global_Hardness_ev	2.5155
PM7_Global_Softness_ev	0.3975352812562115
PM7_Chemical_Potential_ev	0.2735
PM7_Electronigativity_ev	-0.2735
PM7_Back_Donation_Energy_ev	-0.628875
PM7_Electrophilicity_ev	0.014868266746173723
OPENEYE_Name	5-[(~{R})-(4-nitrophenyl)methyl-(phosphonatomethyl)ammonio]pentanoate
SMILES	c1cc(ccc1C[NH+](CCCCC(=O)[O-])CP(=O)([O-])[O-])N(=O)=O
Canonical_SMILES	OC(=O)CCCC[N@@H+](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)/p-2/fC13H17N2O7P/h14H/q-2
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:10,11,9,1,2,3,4,12,8,13,5,6,7,15,14,16,19,20,21,17,18,22,23/E:(4,5)(6,7)(16,17)(18,19)(20,21,22)/F:m/E:m/CRV:15.5/rA:40cCCCCCCCCCCCCCNN+O-O-O-OOOOPHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;s11;;s6;s8s12s13;s7;;;d7;d14;d14;;s13s17s18d22;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;5,-2,0;0,-1,0;4,-2,0;3,-2,0;2,-2,0;1,-2,0;-1,-2,0;0,3.0104,0;0,-2,0;5.5,-1.134,0;-2,-3,0;-2,-1,0;5.5,-2.866,0;-.866,3.5104,0;.866,3.5104,0;-3,-2,0;-2,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;4,-2.5,0;4,-1.5,0;3,-2.5,0;3,-1.5,0;2,-2.5,0;2,-1.5,0;1,-2.5,0;1,-1.5,0;-1,-2.5,0;-1,-1.5,0;0,-2.5,0;
Duplicates	DB07329_p0_t1;DB07329_p7_t0;DB07329_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07329_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07329_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07329_p0_t1.sdf