CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194826 (108011)

Formula C₁₀H₁₁N₃

MW 173.22

InChIKey HOZXQBSHRUITCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.0948

PSA 43.84

MR 52.3804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.68244

PM7_Total_Energy_ev -1934.52669

PM7_Electronic_Energy_ev -11057.88537

PM7_Dipole_Debye 5.04585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 211.52

PM7_COSMO_Volue_cubic_ang 219.36

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 2.2809989449003516

OPENEYE_Name 3-(imidazol-1-ylmethyl)aniline

SMILES c1cc(cc(c1)N)Cn2ccnc2

Canonical_SMILES Nc1cccc(c1)Cn1cncc1

InChI 1/C10H11N3/c11-10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7,11H2

InChI_3D 1S/C10H11N3/c11-10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7,11H2

AuxInfo 1/0/N:1,2,3,5,6,4,10,7,8,9,13,11,12/rA:24nCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;;;d5;;s2d4;d3s4;s8;s5d7;s6s7s10;s9;s1;s2;s3;s4;s5;s6;s7;s10;s10;s13;s13;/rC:-.3743,5.0426,0;-.3684,4.0425,0;.4947,5.5478,0;1.3667,4.0478,0;;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;1.3696,5.0529,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2341,5.5555,0;-.8084,5.2906,0;-.8007,3.7913,0;.4917,6.0477,0;1.7997,3.7978,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.9992,2.5434,0;-.0008,2.5418,0;2.2326,6.0555,0;2.6679,5.3068,0;

Duplicates ChEBI194826

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194826.sdf

Formula	C₁₀H₁₁N₃
MW	173.22
InChIKey	HOZXQBSHRUITCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.0948
PSA	43.84
MR	52.3804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.68244
PM7_Total_Energy_ev	-1934.52669
PM7_Electronic_Energy_ev	-11057.88537
PM7_Dipole_Debye	5.04585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	211.52
PM7_COSMO_Volue_cubic_ang	219.36
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	2.2809989449003516
OPENEYE_Name	3-(imidazol-1-ylmethyl)aniline
SMILES	c1cc(cc(c1)N)Cn2ccnc2
Canonical_SMILES	Nc1cccc(c1)Cn1cncc1
InChI	1/C10H11N3/c11-10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7,11H2
InChI_3D	1S/C10H11N3/c11-10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7,11H2
AuxInfo	1/0/N:1,2,3,5,6,4,10,7,8,9,13,11,12/rA:24nCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;;;d5;;s2d4;d3s4;s8;s5d7;s6s7s10;s9;s1;s2;s3;s4;s5;s6;s7;s10;s10;s13;s13;/rC:-.3743,5.0426,0;-.3684,4.0425,0;.4947,5.5478,0;1.3667,4.0478,0;;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;1.3696,5.0529,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;2.2341,5.5555,0;-.8084,5.2906,0;-.8007,3.7913,0;.4917,6.0477,0;1.7997,3.7978,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.9992,2.5434,0;-.0008,2.5418,0;2.2326,6.0555,0;2.6679,5.3068,0;
Duplicates	ChEBI194826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194826.sdf