CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05381_p0_t0 (5406)

Formula C₅H₉N₃

MW 111.15

InChIKey NTYJJOPFIAHURM-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.6112

PSA 54.7

MR 31.0681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.01796

PM7_Total_Energy_ev -1293.7995

PM7_Electronic_Energy_ev -5891.38549

PM7_Dipole_Debye 4.90983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev 0.588

PM7_COSMO_Area_square_ang 153.19

PM7_COSMO_Volue_cubic_ang 144.16

PM7_Electron_Affinity_ev -0.588

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 9.901

PM7_Global_Hardness_ev 4.9505

PM7_Global_Softness_ev 0.201999798000202

PM7_Chemical_Potential_ev -4.3625

PM7_Electronigativity_ev 4.3625

PM7_Back_Donation_Energy_ev -1.237625

PM7_Electrophilicity_ev 1.9221701090798908

OPENEYE_Name 2-(1~{H}-imidazol-4-yl)ethanamine

SMILES c1c(nc[nH]1)CCN

Canonical_SMILES NCCc1c[nH]cn1

InChI 1/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

AuxInfo 1/1/N:4,5,1,2,3,8,7,6/F:m/rA:17nCCCCCNNNHHHHHHHHH/rB:;d1;s3;s4;d2s3;s1s2;s5;s1;s2;s4;s4;s5;s5;s7;s8;s8;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;

Duplicates DB05381_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p0_t0.sdf

Formula	C₅H₉N₃
MW	111.15
InChIKey	NTYJJOPFIAHURM-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.6112
PSA	54.7
MR	31.0681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.01796
PM7_Total_Energy_ev	-1293.7995
PM7_Electronic_Energy_ev	-5891.38549
PM7_Dipole_Debye	4.90983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	0.588
PM7_COSMO_Area_square_ang	153.19
PM7_COSMO_Volue_cubic_ang	144.16
PM7_Electron_Affinity_ev	-0.588
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	9.901
PM7_Global_Hardness_ev	4.9505
PM7_Global_Softness_ev	0.201999798000202
PM7_Chemical_Potential_ev	-4.3625
PM7_Electronigativity_ev	4.3625
PM7_Back_Donation_Energy_ev	-1.237625
PM7_Electrophilicity_ev	1.9221701090798908
OPENEYE_Name	2-(1~{H}-imidazol-4-yl)ethanamine
SMILES	c1c(nc[nH]1)CCN
Canonical_SMILES	NCCc1c[nH]cn1
InChI	1/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
AuxInfo	1/1/N:4,5,1,2,3,8,7,6/F:m/rA:17nCCCCCNNNHHHHHHHHH/rB:;d1;s3;s4;d2s3;s1s2;s5;s1;s2;s4;s4;s5;s5;s7;s8;s8;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;.8064,1.0907,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;
Duplicates	DB05381_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05381_p0_t0.sdf