CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02272_p0 (2531)

Formula C₁₀H₁₄N₂O₄

MW 226.23

InChIKey QSHWIQZFGQKFMA-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.75

logP 0.818

PSA 116.41

MR 56.3627

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.92451

PM7_Total_Energy_ev -2971.74324

PM7_Electronic_Energy_ev -17551.57025

PM7_Dipole_Debye 3.46991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev 0.503

PM7_COSMO_Area_square_ang 252.59

PM7_COSMO_Volue_cubic_ang 271.54

PM7_Electron_Affinity_ev -0.503

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 9.745

PM7_Global_Hardness_ev 4.8725

PM7_Global_Softness_ev 0.20523345305284763

PM7_Chemical_Potential_ev -4.3695

PM7_Electronigativity_ev 4.3695

PM7_Back_Donation_Energy_ev -1.218125

PM7_Electrophilicity_ev 1.959212955361724

OPENEYE_Name 3-[5-(aminomethyl)-4-(carboxymethyl)-1~{H}-pyrrol-3-yl]propanoic acid

SMILES c1c(c(c([nH]1)CN)CC(=O)O)CCC(=O)O

Canonical_SMILES NCc1[nH]cc(c1CC(=O)O)CCC(=O)O

InChI 1/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

AuxInfo 1/1/N:8,10,7,9,1,2,3,4,6,5,12,11,14,16,13,15/E:(13,14)(15,16)/F:8,10,7,9,1,2,3,4,6,5,12,11,16,14,15,13/rA:30nCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s2;d3;;;s3s5;s2;s4;s6s8;s1s4;s9;d5;d6;s5;s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;s16;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1751,-1.6195,0;-1.7665,-2.4247,0;1.5883,-.8097,0;-.5888,-.8082,0;2.2648,1.2595,0;-1.1777,-1.6165,0;.5008,1.5426,0;3.2163,1.5672,0;1.7673,-2.5325,0;-2.7609,-2.3189,0;3.1698,-1.5161,0;-1.361,-3.3388,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;-.1847,-1.1027,0;-.993,-.5138,0;2.4186,.7837,0;2.1109,1.7352,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;.5,2.0426,0;3.5874,1.2321,0;3.3209,2.0561,0;3.4632,-1.921,0;-1.6554,-3.7429,0;

Duplicates DB02272_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02272_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02272_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02272_p0.sdf

Formula	C₁₀H₁₄N₂O₄
MW	226.23
InChIKey	QSHWIQZFGQKFMA-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.75
logP	0.818
PSA	116.41
MR	56.3627
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.92451
PM7_Total_Energy_ev	-2971.74324
PM7_Electronic_Energy_ev	-17551.57025
PM7_Dipole_Debye	3.46991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	0.503
PM7_COSMO_Area_square_ang	252.59
PM7_COSMO_Volue_cubic_ang	271.54
PM7_Electron_Affinity_ev	-0.503
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	9.745
PM7_Global_Hardness_ev	4.8725
PM7_Global_Softness_ev	0.20523345305284763
PM7_Chemical_Potential_ev	-4.3695
PM7_Electronigativity_ev	4.3695
PM7_Back_Donation_Energy_ev	-1.218125
PM7_Electrophilicity_ev	1.959212955361724
OPENEYE_Name	3-[5-(aminomethyl)-4-(carboxymethyl)-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1c(c(c([nH]1)CN)CC(=O)O)CCC(=O)O
Canonical_SMILES	NCc1[nH]cc(c1CC(=O)O)CCC(=O)O
InChI	1/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)
AuxInfo	1/1/N:8,10,7,9,1,2,3,4,6,5,12,11,14,16,13,15/E:(13,14)(15,16)/F:8,10,7,9,1,2,3,4,6,5,12,11,16,14,15,13/rA:30nCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s2;d3;;;s3s5;s2;s4;s6s8;s1s4;s9;d5;d6;s5;s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s15;s16;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1751,-1.6195,0;-1.7665,-2.4247,0;1.5883,-.8097,0;-.5888,-.8082,0;2.2648,1.2595,0;-1.1777,-1.6165,0;.5008,1.5426,0;3.2163,1.5672,0;1.7673,-2.5325,0;-2.7609,-2.3189,0;3.1698,-1.5161,0;-1.361,-3.3388,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;-.1847,-1.1027,0;-.993,-.5138,0;2.4186,.7837,0;2.1109,1.7352,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;.5,2.0426,0;3.5874,1.2321,0;3.3209,2.0561,0;3.4632,-1.921,0;-1.6554,-3.7429,0;
Duplicates	DB02272_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02272_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02272_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02272_p0.sdf