CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194835_p0 (108020)

Formula C₆H₁₁N₃

MW 125.17

InChIKey KDHWOCLBMVSZPG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 4

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 -0.42

logP 0.9322

PSA 43.84

MR 35.8104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.40552

PM7_Total_Energy_ev -1443.35018

PM7_Electronic_Energy_ev -7089.19533

PM7_Dipole_Debye 6.20394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev 0.75

PM7_COSMO_Area_square_ang 173.43

PM7_COSMO_Volue_cubic_ang 168.15

PM7_Electron_Affinity_ev -0.75

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 10.258

PM7_Global_Hardness_ev 5.129

PM7_Global_Softness_ev 0.19496977968414897

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -1.28225

PM7_Electrophilicity_ev 1.869335250536167

OPENEYE_Name 3-imidazol-1-ylpropan-1-amine

SMILES c1cn(cn1)CCCN

Canonical_SMILES NCCCn1cncc1

InChI 1/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2

InChI_3D 1S/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2

AuxInfo 1/0/N:4,6,1,5,2,3,9,7,8/rA:20nCCCCCCNNNHHHHHHHHHHH/rB:d1;;;s4;s4;s1d3;s2s3s5;s6;s1;s2;s3;s4;s4;s5;s5;s6;s6;s9;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;1.0014,0,0;.5007,1.5426,0;.4946,5.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0039,4.5418,0;.9961,4.5434,0;.0612,5.7919,0;.9272,5.7933,0;

Duplicates ChEBI194835_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194835_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194835_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194835_p0.sdf

Formula	C₆H₁₁N₃
MW	125.17
InChIKey	KDHWOCLBMVSZPG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	4
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	-0.42
logP	0.9322
PSA	43.84
MR	35.8104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.40552
PM7_Total_Energy_ev	-1443.35018
PM7_Electronic_Energy_ev	-7089.19533
PM7_Dipole_Debye	6.20394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	0.75
PM7_COSMO_Area_square_ang	173.43
PM7_COSMO_Volue_cubic_ang	168.15
PM7_Electron_Affinity_ev	-0.75
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	10.258
PM7_Global_Hardness_ev	5.129
PM7_Global_Softness_ev	0.19496977968414897
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-1.28225
PM7_Electrophilicity_ev	1.869335250536167
OPENEYE_Name	3-imidazol-1-ylpropan-1-amine
SMILES	c1cn(cn1)CCCN
Canonical_SMILES	NCCCn1cncc1
InChI	1/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2
InChI_3D	1S/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2
AuxInfo	1/0/N:4,6,1,5,2,3,9,7,8/rA:20nCCCCCCNNNHHHHHHHHHHH/rB:d1;;;s4;s4;s1d3;s2s3s5;s6;s1;s2;s3;s4;s4;s5;s5;s6;s6;s9;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;1.0014,0,0;.5007,1.5426,0;.4946,5.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0039,4.5418,0;.9961,4.5434,0;.0612,5.7919,0;.9272,5.7933,0;
Duplicates	ChEBI194835_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194835_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194835_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194835_p0.sdf