CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04622_t0 (4932)

Formula C₇H₁₁N₃O

MW 153.18

InChIKey XJWPISBUKWZALE-DEPUQRHONA-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 -0.4

logP 0.4792

PSA 57.78

MR 40.9764

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.2751

PM7_Total_Energy_ev -1862.41467

PM7_Electronic_Energy_ev -9585.90942

PM7_Dipole_Debye 7.87292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev 0.352

PM7_COSMO_Area_square_ang 194.14

PM7_COSMO_Volue_cubic_ang 189.63

PM7_Electron_Affinity_ev -0.352

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 9.553

PM7_Global_Hardness_ev 4.7765

PM7_Global_Softness_ev 0.20935831675913325

PM7_Chemical_Potential_ev -4.4245

PM7_Electronigativity_ev 4.4245

PM7_Back_Donation_Energy_ev -1.194125

PM7_Electrophilicity_ev 2.049220166439862

OPENEYE_Name ~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]acetamide

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

Canonical_SMILES CC(=O)NCCc1c[nH]cn1

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/h8-9H

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;d2s3;s1s2;s4s7;d4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s9;s10;/rC:;1.6196,0,0;.3065,-.9519,0;-1.0546,-4.2907,0;-1.6434,-5.0989,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.0602,-4.3965,0;-.4756,.1543,0;2.0953,.1539,0;-1.2393,-5.3934,0;-2.0475,-4.8045,0;-1.9378,-5.503,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.9573,-3.3237,0;

Duplicates DB04622_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04622_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04622_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04622_t0.sdf

Formula	C₇H₁₁N₃O
MW	153.18
InChIKey	XJWPISBUKWZALE-DEPUQRHONA-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	-0.4
logP	0.4792
PSA	57.78
MR	40.9764
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.2751
PM7_Total_Energy_ev	-1862.41467
PM7_Electronic_Energy_ev	-9585.90942
PM7_Dipole_Debye	7.87292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	0.352
PM7_COSMO_Area_square_ang	194.14
PM7_COSMO_Volue_cubic_ang	189.63
PM7_Electron_Affinity_ev	-0.352
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	9.553
PM7_Global_Hardness_ev	4.7765
PM7_Global_Softness_ev	0.20935831675913325
PM7_Chemical_Potential_ev	-4.4245
PM7_Electronigativity_ev	4.4245
PM7_Back_Donation_Energy_ev	-1.194125
PM7_Electrophilicity_ev	2.049220166439862
OPENEYE_Name	~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]acetamide
SMILES	c1c(nc[nH]1)CCNC(=O)C
Canonical_SMILES	CC(=O)NCCc1c[nH]cn1
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/h8-9H
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;d2s3;s1s2;s4s7;d4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s9;s10;/rC:;1.6196,0,0;.3065,-.9519,0;-1.0546,-4.2907,0;-1.6434,-5.0989,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.0602,-4.3965,0;-.4756,.1543,0;2.0953,.1539,0;-1.2393,-5.3934,0;-2.0475,-4.8045,0;-1.9378,-5.503,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.9573,-3.3237,0;
Duplicates	DB04622_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04622_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04622_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04622_t0.sdf