CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195061 (108256)

Formula C₁₀H₉N₃

MW 171.2

InChIKey GOCBKTKLGFLECW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.307

PSA 51.8

MR 51.8724

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.73965

PM7_Total_Energy_ev -1907.58272

PM7_Electronic_Energy_ev -10497.28261

PM7_Dipole_Debye 1.63618

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 203.79

PM7_COSMO_Volue_cubic_ang 205.06

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 2.8480434199946396

OPENEYE_Name 3-pyrimidin-2-ylaniline

SMILES c1cc(cc(c1)N)c2ncccn2

Canonical_SMILES Nc1cccc(c1)c1ncccn1

InChI 1/C10H9N3/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1-7H,11H2

InChI_3D 1S/C10H9N3/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1-7H,11H2

AuxInfo 1/0/N:1,4,2,3,6,7,5,8,9,10,13,11,12/E:(5,6)(12,13)/rA:22nCCCCCCCCCCNNNHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;s8;s6d10;d7s10;s9;s1;s2;s3;s4;s5;s6;s7;s13;s13;/rC:3.4719,3.0039,0;2.6066,2.5026,0;4.3417,2.5,0;;3.4721,.9987,0;0,1.0051,0;.8674,-.4976,0;2.6023,1.5026,0;4.3462,1.4949,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;5.2115,.9937,0;3.4719,3.5039,0;2.174,2.7532,0;4.7744,2.7507,0;-.4327,-.2506,0;3.4699,.4987,0;-.4337,1.2538,0;.8674,-.9976,0;5.6449,1.243,0;5.2108,.4937,0;

Duplicates ChEBI195061

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195061.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195061.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195061.sdf

Formula	C₁₀H₉N₃
MW	171.2
InChIKey	GOCBKTKLGFLECW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.307
PSA	51.8
MR	51.8724
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.73965
PM7_Total_Energy_ev	-1907.58272
PM7_Electronic_Energy_ev	-10497.28261
PM7_Dipole_Debye	1.63618
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	203.79
PM7_COSMO_Volue_cubic_ang	205.06
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	2.8480434199946396
OPENEYE_Name	3-pyrimidin-2-ylaniline
SMILES	c1cc(cc(c1)N)c2ncccn2
Canonical_SMILES	Nc1cccc(c1)c1ncccn1
InChI	1/C10H9N3/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1-7H,11H2
InChI_3D	1S/C10H9N3/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1-7H,11H2
AuxInfo	1/0/N:1,4,2,3,6,7,5,8,9,10,13,11,12/E:(5,6)(12,13)/rA:22nCCCCCCCCCCNNNHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;s8;s6d10;d7s10;s9;s1;s2;s3;s4;s5;s6;s7;s13;s13;/rC:3.4719,3.0039,0;2.6066,2.5026,0;4.3417,2.5,0;;3.4721,.9987,0;0,1.0051,0;.8674,-.4976,0;2.6023,1.5026,0;4.3462,1.4949,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;5.2115,.9937,0;3.4719,3.5039,0;2.174,2.7532,0;4.7744,2.7507,0;-.4327,-.2506,0;3.4699,.4987,0;-.4337,1.2538,0;.8674,-.9976,0;5.6449,1.243,0;5.2108,.4937,0;
Duplicates	ChEBI195061
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195061.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195061.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195061.sdf