CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194868_p0 (108055)

Formula C₅H₉N₃

MW 111.15

InChIKey YSEAGFBRAQOCFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 0.5791

PSA 43.84

MR 31.1624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.29266

PM7_Total_Energy_ev -1293.56479

PM7_Electronic_Energy_ev -5992.49867

PM7_Dipole_Debye 6.69834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev 0.605

PM7_COSMO_Area_square_ang 151.93

PM7_COSMO_Volue_cubic_ang 143.21

PM7_Electron_Affinity_ev -0.605

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 9.962

PM7_Global_Hardness_ev 4.981

PM7_Global_Softness_ev 0.2007628990162618

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -1.24525

PM7_Electrophilicity_ev 1.9222421200562136

OPENEYE_Name (1-methylimidazol-4-yl)methanamine

SMILES c1c(ncn1C)CN

Canonical_SMILES Cn1cc(nc1)CN

InChI 1/C5H9N3/c1-8-3-5(2-6)7-4-8/h3-4H,2,6H2,1H3

InChI_3D 1S/C5H9N3/c1-8-3-5(2-6)7-4-8/h3-4H,2,6H2,1H3

AuxInfo 1/0/N:4,5,1,2,3,8,6,7/rA:17nCCCCCNNNHHHHHHHHH/rB:;d1;;s3;d2s3;s1s2s4;s5;s1;s2;s4;s4;s4;s5;s5;s8;s8;/rC:;1.6196,0,0;.3065,-.9519,0;.8057,1.5907,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-.8712,-2.5684,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.6685,-3.0254,0;-1.3684,-2.5154,0;

Duplicates ChEBI194868_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194868_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194868_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194868_p0.sdf

Formula	C₅H₉N₃
MW	111.15
InChIKey	YSEAGFBRAQOCFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	0.5791
PSA	43.84
MR	31.1624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.29266
PM7_Total_Energy_ev	-1293.56479
PM7_Electronic_Energy_ev	-5992.49867
PM7_Dipole_Debye	6.69834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	0.605
PM7_COSMO_Area_square_ang	151.93
PM7_COSMO_Volue_cubic_ang	143.21
PM7_Electron_Affinity_ev	-0.605
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	9.962
PM7_Global_Hardness_ev	4.981
PM7_Global_Softness_ev	0.2007628990162618
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-1.24525
PM7_Electrophilicity_ev	1.9222421200562136
OPENEYE_Name	(1-methylimidazol-4-yl)methanamine
SMILES	c1c(ncn1C)CN
Canonical_SMILES	Cn1cc(nc1)CN
InChI	1/C5H9N3/c1-8-3-5(2-6)7-4-8/h3-4H,2,6H2,1H3
InChI_3D	1S/C5H9N3/c1-8-3-5(2-6)7-4-8/h3-4H,2,6H2,1H3
AuxInfo	1/0/N:4,5,1,2,3,8,6,7/rA:17nCCCCCNNNHHHHHHHHH/rB:;d1;;s3;d2s3;s1s2s4;s5;s1;s2;s4;s4;s4;s5;s5;s8;s8;/rC:;1.6196,0,0;.3065,-.9519,0;.8057,1.5907,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-.8712,-2.5684,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.6685,-3.0254,0;-1.3684,-2.5154,0;
Duplicates	ChEBI194868_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194868_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194868_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194868_p0.sdf