CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01815_p7 (2043)

Formula C₉H₁₅N₂O₆

MW 247.23

InChIKey XINFXVVRMYBFMI-ATIWFJTHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -7.73

logP -3.047

PSA 156.15

MR 58.7169

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.06891

PM7_Total_Energy_ev -3453.30156

PM7_Electronic_Energy_ev -19735.40245

PM7_Dipole_Debye 24.90967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.528

PM7_LUMO_Energy_ev 1.791

PM7_COSMO_Area_square_ang 274.12

PM7_COSMO_Volue_cubic_ang 286.02

PM7_Electron_Affinity_ev -1.791

PM7_Ionization_Energy_ev 5.528

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -1.8685

PM7_Electronigativity_ev 1.8685

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 0.47701765951632735

OPENEYE_Name 2-[[(5~{S})-5-azaniumyl-5-carboxylato-pentyl]ammonio]propanedioate

SMILES C(=O)(C(C(=O)[O-])[NH2+]CCCCC(C(=O)[O-])[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H](CCCC[NH2+]C(C(=O)O)C(=O)O)[NH3+]

InChI 1/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/p-1/fC9H15N2O6/h10-11H/q-1

InChI_3D 1S/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/p+2/t5-/m0/s1

AuxInfo 1/1/N:4,5,6,7,9,8,3,1,2,10,11,14,17,12,15,13,16/E:(8,9)(12,13)(14,15,16,17)/gE:(2,3)/F:m/E:m/rA:32cCCCCCCCCCN+N+OOOO-O-O-HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2;s3s6;s9;s7s8;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s10;s11;/rC:;-1,-1.7321,0;5.1962,-3,0;2.9641,-2.866,0;2.0981,-2.366,0;3.8301,-3.366,0;1.2321,-1.866,0;-.5,-.866,0;4.6962,-3.866,0;5.5622,-4.366,0;.366,-1.366,0;1,0,0;-2,-1.7321,0;4.6962,-2.134,0;-.5,.866,0;-.5,-2.5981,0;6.1962,-3,0;2.7141,-3.299,0;3.2141,-2.433,0;1.8481,-2.799,0;2.3481,-1.933,0;3.5801,-3.799,0;4.0801,-2.933,0;.9821,-2.299,0;1.4821,-1.433,0;-.933,-.616,0;4.4462,-4.299,0;5.3122,-4.799,0;5.8122,-3.933,0;.116,-1.799,0;5.9952,-4.616,0;.616,-.933,0;

Duplicates DB01815_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01815_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01815_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01815_p7.sdf

Formula	C₉H₁₅N₂O₆
MW	247.23
InChIKey	XINFXVVRMYBFMI-ATIWFJTHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-7.73
logP	-3.047
PSA	156.15
MR	58.7169
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.06891
PM7_Total_Energy_ev	-3453.30156
PM7_Electronic_Energy_ev	-19735.40245
PM7_Dipole_Debye	24.90967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.528
PM7_LUMO_Energy_ev	1.791
PM7_COSMO_Area_square_ang	274.12
PM7_COSMO_Volue_cubic_ang	286.02
PM7_Electron_Affinity_ev	-1.791
PM7_Ionization_Energy_ev	5.528
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-1.8685
PM7_Electronigativity_ev	1.8685
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	0.47701765951632735
OPENEYE_Name	2-[[(5~{S})-5-azaniumyl-5-carboxylato-pentyl]ammonio]propanedioate
SMILES	C(=O)(C(C(=O)[O-])[NH2+]CCCCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CCCC[NH2+]C(C(=O)O)C(=O)O)[NH3+]
InChI	1/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/p-1/fC9H15N2O6/h10-11H/q-1
InChI_3D	1S/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/p+2/t5-/m0/s1
AuxInfo	1/1/N:4,5,6,7,9,8,3,1,2,10,11,14,17,12,15,13,16/E:(8,9)(12,13)(14,15,16,17)/gE:(2,3)/F:m/E:m/rA:32cCCCCCCCCCN+N+OOOO-O-O-HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s2;s3s6;s9;s7s8;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s10;s11;/rC:;-1,-1.7321,0;5.1962,-3,0;2.9641,-2.866,0;2.0981,-2.366,0;3.8301,-3.366,0;1.2321,-1.866,0;-.5,-.866,0;4.6962,-3.866,0;5.5622,-4.366,0;.366,-1.366,0;1,0,0;-2,-1.7321,0;4.6962,-2.134,0;-.5,.866,0;-.5,-2.5981,0;6.1962,-3,0;2.7141,-3.299,0;3.2141,-2.433,0;1.8481,-2.799,0;2.3481,-1.933,0;3.5801,-3.799,0;4.0801,-2.933,0;.9821,-2.299,0;1.4821,-1.433,0;-.933,-.616,0;4.4462,-4.299,0;5.3122,-4.799,0;5.8122,-3.933,0;.116,-1.799,0;5.9952,-4.616,0;.616,-.933,0;
Duplicates	DB01815_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01815_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01815_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01815_p7.sdf