CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01815_p0 (2042)

Formula C₉H₁₆N₂O₆

MW 248.24

InChIKey XINFXVVRMYBFMI-HQWPRHGZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -9.18

logP -0.2128

PSA 149.95

MR 56.2015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.77606

PM7_Total_Energy_ev -3466.4656

PM7_Electronic_Energy_ev -20001.51597

PM7_Dipole_Debye 1.74222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.089

PM7_LUMO_Energy_ev 0.08

PM7_COSMO_Area_square_ang 279.36

PM7_COSMO_Volue_cubic_ang 291.22

PM7_Electron_Affinity_ev -0.08

PM7_Ionization_Energy_ev 10.089

PM7_Energy_Gap_ev 10.169

PM7_Global_Hardness_ev 5.0845

PM7_Global_Softness_ev 0.1966761726816796

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -1.271125

PM7_Electrophilicity_ev 2.4628793637525814

OPENEYE_Name 2-[[(5~{S})-5-amino-5-carboxy-pentyl]amino]propanedioic acid

SMILES C(=O)(C(C(=O)O)NCCCCC(C(=O)O)N)O

Canonical_SMILES OC(=O)[C@H](CCCCNC(C(=O)O)C(=O)O)N

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)/f/h12,14,16H

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)/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:4,5,6,7,9,8,3,1,2,10,11,17,14,15,12,16,13/E:(8,9)(14,16)(15,17)/rA:33cCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/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;s15;s16;s17;/rC:;.366,-1.366,0;-6,-2.7321,0;-4,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-2,-1.7321,0;-.5,-.866,0;-6,-1.7321,0;-7,-1.7321,0;-1,-1.7321,0;1,0,0;1.2321,-.866,0;-6.866,-3.2321,0;-.5,.866,0;.366,-2.366,0;-5.134,-3.2321,0;-4,-2.2321,0;-4,-1.2321,0;-3,-1.2321,0;-3,-2.2321,0;-5,-2.2321,0;-5,-1.2321,0;-2,-1.2321,0;-2,-2.2321,0;-.933,-.616,0;-6,-1.2321,0;-7.25,-2.1651,0;-7.25,-1.299,0;-.75,-2.1651,0;-.25,1.299,0;.799,-2.616,0;-5.134,-3.7321,0;

Duplicates DB01815_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01815_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01815_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01815_p0.sdf

Formula	C₉H₁₆N₂O₆
MW	248.24
InChIKey	XINFXVVRMYBFMI-HQWPRHGZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-9.18
logP	-0.2128
PSA	149.95
MR	56.2015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.77606
PM7_Total_Energy_ev	-3466.4656
PM7_Electronic_Energy_ev	-20001.51597
PM7_Dipole_Debye	1.74222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.089
PM7_LUMO_Energy_ev	0.08
PM7_COSMO_Area_square_ang	279.36
PM7_COSMO_Volue_cubic_ang	291.22
PM7_Electron_Affinity_ev	-0.08
PM7_Ionization_Energy_ev	10.089
PM7_Energy_Gap_ev	10.169
PM7_Global_Hardness_ev	5.0845
PM7_Global_Softness_ev	0.1966761726816796
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-1.271125
PM7_Electrophilicity_ev	2.4628793637525814
OPENEYE_Name	2-[[(5~{S})-5-amino-5-carboxy-pentyl]amino]propanedioic acid
SMILES	C(=O)(C(C(=O)O)NCCCCC(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](CCCCNC(C(=O)O)C(=O)O)N
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)/f/h12,14,16H
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)/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:4,5,6,7,9,8,3,1,2,10,11,17,14,15,12,16,13/E:(8,9)(14,16)(15,17)/rA:33cCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/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;s15;s16;s17;/rC:;.366,-1.366,0;-6,-2.7321,0;-4,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-2,-1.7321,0;-.5,-.866,0;-6,-1.7321,0;-7,-1.7321,0;-1,-1.7321,0;1,0,0;1.2321,-.866,0;-6.866,-3.2321,0;-.5,.866,0;.366,-2.366,0;-5.134,-3.2321,0;-4,-2.2321,0;-4,-1.2321,0;-3,-1.2321,0;-3,-2.2321,0;-5,-2.2321,0;-5,-1.2321,0;-2,-1.2321,0;-2,-2.2321,0;-.933,-.616,0;-6,-1.2321,0;-7.25,-2.1651,0;-7.25,-1.299,0;-.75,-2.1651,0;-.25,1.299,0;.799,-2.616,0;-5.134,-3.7321,0;
Duplicates	DB01815_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01815_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01815_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01815_p0.sdf