CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02272_p7 (2532)

Formula C₁₀H₁₃N₂O₄

MW 225.22

InChIKey QSHWIQZFGQKFMA-WEOUNORTNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP -0.5991

PSA 118.03

MR 57.6204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.43884

PM7_Total_Energy_ev -2958.43343

PM7_Electronic_Energy_ev -17488.95251

PM7_Dipole_Debye 25.95386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.419

PM7_LUMO_Energy_ev 2.44

PM7_COSMO_Area_square_ang 240.23

PM7_COSMO_Volue_cubic_ang 258.29

PM7_Electron_Affinity_ev -2.44

PM7_Ionization_Energy_ev 4.419

PM7_Energy_Gap_ev 6.859

PM7_Global_Hardness_ev 3.4295

PM7_Global_Softness_ev 0.291587694999271

PM7_Chemical_Potential_ev -0.9895

PM7_Electronigativity_ev 0.9895

PM7_Back_Donation_Energy_ev -0.857375

PM7_Electrophilicity_ev 0.14274825047383

OPENEYE_Name 3-[5-(azaniumylmethyl)-4-(carboxylatomethyl)-1~{H}-pyrrol-3-yl]propanoate

SMILES c1c(c(c([nH]1)C[NH3+])CC(=O)[O-])CCC(=O)[O-]

Canonical_SMILES [NH3+]Cc1[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)/p-1/fC10H13N2O4/h11H/q-1

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)/p+1

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:m/E:m/rA:29nCCCCCCCCCCNN+OOO-O-HHHHHHHHHHHHH/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;s12;/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;2.1109,1.7352,0;2.4186,.7837,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;.5,2.0426,0;3.0624,2.0429,0;3.3701,1.0914,0;3.692,1.721,0;

Duplicates DB02272_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02272_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02272_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02272_p7.sdf

Formula	C₁₀H₁₃N₂O₄
MW	225.22
InChIKey	QSHWIQZFGQKFMA-WEOUNORTNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	-0.5991
PSA	118.03
MR	57.6204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.43884
PM7_Total_Energy_ev	-2958.43343
PM7_Electronic_Energy_ev	-17488.95251
PM7_Dipole_Debye	25.95386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.419
PM7_LUMO_Energy_ev	2.44
PM7_COSMO_Area_square_ang	240.23
PM7_COSMO_Volue_cubic_ang	258.29
PM7_Electron_Affinity_ev	-2.44
PM7_Ionization_Energy_ev	4.419
PM7_Energy_Gap_ev	6.859
PM7_Global_Hardness_ev	3.4295
PM7_Global_Softness_ev	0.291587694999271
PM7_Chemical_Potential_ev	-0.9895
PM7_Electronigativity_ev	0.9895
PM7_Back_Donation_Energy_ev	-0.857375
PM7_Electrophilicity_ev	0.14274825047383
OPENEYE_Name	3-[5-(azaniumylmethyl)-4-(carboxylatomethyl)-1~{H}-pyrrol-3-yl]propanoate
SMILES	c1c(c(c([nH]1)C[NH3+])CC(=O)[O-])CCC(=O)[O-]
Canonical_SMILES	[NH3+]Cc1[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)/p-1/fC10H13N2O4/h11H/q-1
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)/p+1
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:m/E:m/rA:29nCCCCCCCCCCNN+OOO-O-HHHHHHHHHHHHH/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;s12;/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;2.1109,1.7352,0;2.4186,.7837,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;.5,2.0426,0;3.0624,2.0429,0;3.3701,1.0914,0;3.692,1.721,0;
Duplicates	DB02272_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02272_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02272_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02272_p7.sdf