CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194882 (108071)

Formula C₁₀H₁₁N₃

MW 173.22

InChIKey ZDHNDCMKVXWWLA-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 1

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 1.38

logP 2.3441

PSA 43.84

MR 52.9344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.02335

PM7_Total_Energy_ev -1934.7619

PM7_Electronic_Energy_ev -11184.73767

PM7_Dipole_Debye 5.5885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -0.382

PM7_COSMO_Area_square_ang 208.68

PM7_COSMO_Volue_cubic_ang 214.6

PM7_Electron_Affinity_ev 0.382

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 2.4931737611940297

OPENEYE_Name 3-(2-methylimidazol-1-yl)aniline

SMILES c1cc(cc(c1)N)n2ccnc2C

Canonical_SMILES Nc1cccc(c1)n1ccnc1C

InChI 1/C10H11N3/c1-8-12-5-6-13(8)10-4-2-3-9(11)7-10/h2-7H,11H2,1H3

InChI_3D 1S/C10H11N3/c1-8-12-5-6-13(8)10-4-2-3-9(11)7-10/h2-7H,11H2,1H3

AuxInfo 1/0/N:10,1,3,2,5,6,4,9,8,7,13,11,12/rA:24nCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s9;s5d9;s6s7s9;s8;s1;s2;s3;s4;s5;s6;s10;s10;s10;s13;s13;/rC:-.3728,4.0426,0;-.3669,3.0425,0;.4962,4.5478,0;1.3682,3.0478,0;;-.3065,.9519,0;.4992,2.5426,0;1.3711,4.0529,0;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;2.2357,4.5555,0;-.8069,4.2906,0;-.7992,2.7913,0;.4933,5.0477,0;1.8012,2.7978,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;2.2342,5.0555,0;2.6694,4.3068,0;

Duplicates ChEBI194882

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194882.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194882.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194882.sdf

Formula	C₁₀H₁₁N₃
MW	173.22
InChIKey	ZDHNDCMKVXWWLA-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	1
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	1.38
logP	2.3441
PSA	43.84
MR	52.9344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.02335
PM7_Total_Energy_ev	-1934.7619
PM7_Electronic_Energy_ev	-11184.73767
PM7_Dipole_Debye	5.5885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-0.382
PM7_COSMO_Area_square_ang	208.68
PM7_COSMO_Volue_cubic_ang	214.6
PM7_Electron_Affinity_ev	0.382
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	2.4931737611940297
OPENEYE_Name	3-(2-methylimidazol-1-yl)aniline
SMILES	c1cc(cc(c1)N)n2ccnc2C
Canonical_SMILES	Nc1cccc(c1)n1ccnc1C
InChI	1/C10H11N3/c1-8-12-5-6-13(8)10-4-2-3-9(11)7-10/h2-7H,11H2,1H3
InChI_3D	1S/C10H11N3/c1-8-12-5-6-13(8)10-4-2-3-9(11)7-10/h2-7H,11H2,1H3
AuxInfo	1/0/N:10,1,3,2,5,6,4,9,8,7,13,11,12/rA:24nCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s9;s5d9;s6s7s9;s8;s1;s2;s3;s4;s5;s6;s10;s10;s10;s13;s13;/rC:-.3728,4.0426,0;-.3669,3.0425,0;.4962,4.5478,0;1.3682,3.0478,0;;-.3065,.9519,0;.4992,2.5426,0;1.3711,4.0529,0;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;2.2357,4.5555,0;-.8069,4.2906,0;-.7992,2.7913,0;.4933,5.0477,0;1.8012,2.7978,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;2.2342,5.0555,0;2.6694,4.3068,0;
Duplicates	ChEBI194882
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194882.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194882.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194882.sdf