CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11944_t1 (9665)

Formula C₁₀H₁₄N₃O₃

MW 224.24

InChIKey KZIMLUFVKJLCCH-REFYQFMSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP 0.7142

PSA 95.08

MR 57.1692

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.71974

PM7_Total_Energy_ev -2864.96813

PM7_Electronic_Energy_ev -17677.94846

PM7_Dipole_Debye 4.28547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.893

PM7_LUMO_Energy_ev 3.951

PM7_COSMO_Area_square_ang 243.42

PM7_COSMO_Volue_cubic_ang 264.92

PM7_Electron_Affinity_ev -3.951

PM7_Ionization_Energy_ev 5.893

PM7_Energy_Gap_ev 9.844

PM7_Global_Hardness_ev 4.922

PM7_Global_Softness_ev 0.2031694433157253

PM7_Chemical_Potential_ev -0.971

PM7_Electronigativity_ev 0.971

PM7_Back_Donation_Energy_ev -1.2305

PM7_Electrophilicity_ev 0.09577824055262088

OPENEYE_Name 5-[2-(1~{H}-imidazol-5-yl)ethylamino]-5-oxo-pentanoate

SMILES c1c([nH]cn1)CCNC(=O)CCCC(=O)[O-]

Canonical_SMILES O=C(NCCc1cnc[nH]1)CCCC(=O)O

InChI 1/C10H15N3O3/c14-9(2-1-3-10(15)16)12-5-4-8-6-11-7-13-8/h6-7H,1-5H2,(H,11,13)(H,12,14)(H,15,16)/p-1/fC10H14N3O3/h12-13H/q-1

InChI_3D 1S/C10H15N3O3/c14-9(2-1-3-10(15)16)12-5-4-8-6-11-7-13-8/h6-7H,1-5H2,(H,11,13)(H,12,14)(H,15,16)

AuxInfo 1/1/N:9,7,8,6,10,1,2,3,4,5,12,13,11,14,15,16/E:(15,16)/F:m/E:m/rA:30nCCCCCCCCCCNNNOOO-HHHHHHHHHHHHHH/rB:;d1;;;s3;s4;s5;s7s8;s6;s2s3;s1d2;s4s10;d4;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.9029,1.2084,0;-7.7076,2.443,0;-1.2577,1.2606,0;-4.8541,1.5171,0;-6.7564,2.1344,0;-5.8053,1.8257,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-3.16,1.8779,0;-3.6946,.2304,0;-7.9159,3.4211,0;-8.4505,1.7736,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-5.0084,1.0415,0;-4.6998,1.9927,0;-6.6021,2.61,0;-6.9108,1.6588,0;-5.9596,1.3501,0;-5.6509,2.3013,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.2642,2.3669,0;

Duplicates DB11944_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11944_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11944_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11944_t1.sdf

Formula	C₁₀H₁₄N₃O₃
MW	224.24
InChIKey	KZIMLUFVKJLCCH-REFYQFMSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	0.7142
PSA	95.08
MR	57.1692
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.71974
PM7_Total_Energy_ev	-2864.96813
PM7_Electronic_Energy_ev	-17677.94846
PM7_Dipole_Debye	4.28547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.893
PM7_LUMO_Energy_ev	3.951
PM7_COSMO_Area_square_ang	243.42
PM7_COSMO_Volue_cubic_ang	264.92
PM7_Electron_Affinity_ev	-3.951
PM7_Ionization_Energy_ev	5.893
PM7_Energy_Gap_ev	9.844
PM7_Global_Hardness_ev	4.922
PM7_Global_Softness_ev	0.2031694433157253
PM7_Chemical_Potential_ev	-0.971
PM7_Electronigativity_ev	0.971
PM7_Back_Donation_Energy_ev	-1.2305
PM7_Electrophilicity_ev	0.09577824055262088
OPENEYE_Name	5-[2-(1~{H}-imidazol-5-yl)ethylamino]-5-oxo-pentanoate
SMILES	c1c([nH]cn1)CCNC(=O)CCCC(=O)[O-]
Canonical_SMILES	O=C(NCCc1cnc[nH]1)CCCC(=O)O
InChI	1/C10H15N3O3/c14-9(2-1-3-10(15)16)12-5-4-8-6-11-7-13-8/h6-7H,1-5H2,(H,11,13)(H,12,14)(H,15,16)/p-1/fC10H14N3O3/h12-13H/q-1
InChI_3D	1S/C10H15N3O3/c14-9(2-1-3-10(15)16)12-5-4-8-6-11-7-13-8/h6-7H,1-5H2,(H,11,13)(H,12,14)(H,15,16)
AuxInfo	1/1/N:9,7,8,6,10,1,2,3,4,5,12,13,11,14,15,16/E:(15,16)/F:m/E:m/rA:30nCCCCCCCCCCNNNOOO-HHHHHHHHHHHHHH/rB:;d1;;;s3;s4;s5;s7s8;s6;s2s3;s1d2;s4s10;d4;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.9029,1.2084,0;-7.7076,2.443,0;-1.2577,1.2606,0;-4.8541,1.5171,0;-6.7564,2.1344,0;-5.8053,1.8257,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-3.16,1.8779,0;-3.6946,.2304,0;-7.9159,3.4211,0;-8.4505,1.7736,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-5.0084,1.0415,0;-4.6998,1.9927,0;-6.6021,2.61,0;-6.9108,1.6588,0;-5.9596,1.3501,0;-5.6509,2.3013,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.2642,2.3669,0;
Duplicates	DB11944_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11944_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11944_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11944_t1.sdf