CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04622_t1 (4933)

Formula C₇H₁₁N₃O

MW 153.18

InChIKey XJWPISBUKWZALE-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 0.4792

PSA 57.78

MR 40.9764

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.51497

PM7_Total_Energy_ev -1862.37661

PM7_Electronic_Energy_ev -9755.56262

PM7_Dipole_Debye 2.49841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev 0.652

PM7_COSMO_Area_square_ang 188.42

PM7_COSMO_Volue_cubic_ang 197.39

PM7_Electron_Affinity_ev -0.652

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 10.077

PM7_Global_Hardness_ev 5.0385

PM7_Global_Softness_ev 0.19847176739108863

PM7_Chemical_Potential_ev -4.3865

PM7_Electronigativity_ev 4.3865

PM7_Back_Donation_Energy_ev -1.259625

PM7_Electrophilicity_ev 1.9094355711025106

OPENEYE_Name ~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]acetamide

SMILES c1c([nH]cn1)CCNC(=O)C

Canonical_SMILES CC(=O)NCCc1cnc[nH]1

InChI 1/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)/f/h9-10H

InChI_3D 1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)

AuxInfo 1/1/N:5,6,7,1,2,4,3,9,10,8,11/F:m/rA:22nCCCCCCCNNNOHHHHHHHHHHH/rB:;d1;;s4;s3;s6;s2s3;s1d2;s4s7;d4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.3683,2.8559,0;-4.3195,3.1646,0;-1.2577,1.2606,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-3.16,1.8779,0;-2.6254,3.5253,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.1652,3.6402,0;-4.4738,2.689,0;-4.7951,3.3189,0;-1.1034,1.7361,0;-1.412,.785,0;-2.0545,2.0448,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.5315,1.5431,0;

Duplicates DB04622_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04622_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04622_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04622_t1.sdf

Formula	C₇H₁₁N₃O
MW	153.18
InChIKey	XJWPISBUKWZALE-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	0.4792
PSA	57.78
MR	40.9764
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.51497
PM7_Total_Energy_ev	-1862.37661
PM7_Electronic_Energy_ev	-9755.56262
PM7_Dipole_Debye	2.49841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	0.652
PM7_COSMO_Area_square_ang	188.42
PM7_COSMO_Volue_cubic_ang	197.39
PM7_Electron_Affinity_ev	-0.652
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	10.077
PM7_Global_Hardness_ev	5.0385
PM7_Global_Softness_ev	0.19847176739108863
PM7_Chemical_Potential_ev	-4.3865
PM7_Electronigativity_ev	4.3865
PM7_Back_Donation_Energy_ev	-1.259625
PM7_Electrophilicity_ev	1.9094355711025106
OPENEYE_Name	~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]acetamide
SMILES	c1c([nH]cn1)CCNC(=O)C
Canonical_SMILES	CC(=O)NCCc1cnc[nH]1
InChI	1/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)/f/h9-10H
InChI_3D	1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
AuxInfo	1/1/N:5,6,7,1,2,4,3,9,10,8,11/F:m/rA:22nCCCCCCCNNNOHHHHHHHHHHH/rB:;d1;;s4;s3;s6;s2s3;s1d2;s4s7;d4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.3683,2.8559,0;-4.3195,3.1646,0;-1.2577,1.2606,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-3.16,1.8779,0;-2.6254,3.5253,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.1652,3.6402,0;-4.4738,2.689,0;-4.7951,3.3189,0;-1.1034,1.7361,0;-1.412,.785,0;-2.0545,2.0448,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.5315,1.5431,0;
Duplicates	DB04622_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04622_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04622_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04622_t1.sdf