CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11944_t0 (9664)

Formula C₁₀H₁₅N₃O₃

MW 225.25

InChIKey KZIMLUFVKJLCCH-JRXKBXGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP 0.7142

PSA 95.08

MR 57.1692

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.30899

PM7_Total_Energy_ev -2876.15665

PM7_Electronic_Energy_ev -17999.9637

PM7_Dipole_Debye 6.28848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev 0.446

PM7_COSMO_Area_square_ang 241.83

PM7_COSMO_Volue_cubic_ang 274.26

PM7_Electron_Affinity_ev -0.446

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 9.807

PM7_Global_Hardness_ev 4.9035

PM7_Global_Softness_ev 0.20393596410727033

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -1.225875

PM7_Electrophilicity_ev 2.026033063118181

OPENEYE_Name 5-[2-(1~{H}-imidazol-4-yl)ethylamino]-5-oxo-pentanoic acid

SMILES c1c(nc[nH]1)CCNC(=O)CCCC(=O)O

Canonical_SMILES O=C(NCCc1c[nH]cn1)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)/f/h11-12,15H

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:9,7,8,6,10,1,2,3,4,5,12,13,11,14,16,15/rA:31nCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d1;;;s3;s4;s5;s7s8;s6;d2s3;s1s2;s4s10;d4;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s16;/rC:;1.6196,0,0;.3065,-.9519,0;-1.0546,-4.2907,0;-3.41,-7.5236,0;-.2824,-1.7601,0;-1.6434,-5.0989,0;-2.8211,-6.7154,0;-2.2323,-5.9072,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.0602,-4.3965,0;-4.4044,-7.4178,0;-3.0045,-8.4377,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.2393,-5.3934,0;-2.0475,-4.8045,0;-3.2252,-6.421,0;-2.417,-7.0098,0;-1.8282,-6.2016,0;-2.6364,-5.6127,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.9573,-3.3237,0;-3.2989,-8.8418,0;

Duplicates DB11944_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11944_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11944_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11944_t0.sdf

Formula	C₁₀H₁₅N₃O₃
MW	225.25
InChIKey	KZIMLUFVKJLCCH-JRXKBXGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	0.7142
PSA	95.08
MR	57.1692
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.30899
PM7_Total_Energy_ev	-2876.15665
PM7_Electronic_Energy_ev	-17999.9637
PM7_Dipole_Debye	6.28848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	0.446
PM7_COSMO_Area_square_ang	241.83
PM7_COSMO_Volue_cubic_ang	274.26
PM7_Electron_Affinity_ev	-0.446
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	9.807
PM7_Global_Hardness_ev	4.9035
PM7_Global_Softness_ev	0.20393596410727033
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-1.225875
PM7_Electrophilicity_ev	2.026033063118181
OPENEYE_Name	5-[2-(1~{H}-imidazol-4-yl)ethylamino]-5-oxo-pentanoic acid
SMILES	c1c(nc[nH]1)CCNC(=O)CCCC(=O)O
Canonical_SMILES	O=C(NCCc1c[nH]cn1)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)/f/h11-12,15H
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:9,7,8,6,10,1,2,3,4,5,12,13,11,14,16,15/rA:31nCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d1;;;s3;s4;s5;s7s8;s6;d2s3;s1s2;s4s10;d4;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s16;/rC:;1.6196,0,0;.3065,-.9519,0;-1.0546,-4.2907,0;-3.41,-7.5236,0;-.2824,-1.7601,0;-1.6434,-5.0989,0;-2.8211,-6.7154,0;-2.2323,-5.9072,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.0602,-4.3965,0;-4.4044,-7.4178,0;-3.0045,-8.4377,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-1.2393,-5.3934,0;-2.0475,-4.8045,0;-3.2252,-6.421,0;-2.417,-7.0098,0;-1.8282,-6.2016,0;-2.6364,-5.6127,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.9573,-3.3237,0;-3.2989,-8.8418,0;
Duplicates	DB11944_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11944_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11944_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11944_t0.sdf