CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194877 (108065)

Formula C₁₀H₁₁N₃

MW 173.22

InChIKey ZRXOZSROZJGRRH-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 1.35

logP 2.2505

PSA 43.84

MR 53.3294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.97112

PM7_Total_Energy_ev -1934.09324

PM7_Electronic_Energy_ev -10933.97177

PM7_Dipole_Debye 2.55231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev 0.101

PM7_COSMO_Area_square_ang 213.48

PM7_COSMO_Volue_cubic_ang 215.26

PM7_Electron_Affinity_ev -0.101

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.0225

PM7_Electronigativity_ev 4.0225

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 1.9619869346429004

OPENEYE_Name 3-(1-methylpyrazol-3-yl)aniline

SMILES c1cc(cc(c1)N)c2ccn(n2)C

Canonical_SMILES Nc1cccc(c1)c1ccn(n1)C

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

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

AuxInfo 1/0/N:10,1,2,3,4,6,5,7,8,9,13,11,12/rA:24nCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4s7;;d9;s6s10s11;s8;s1;s2;s3;s4;s5;s6;s10;s10;s10;s13;s13;/rC:-2.9541,.8965,0;-2.0015,.592,0;-3.1649,1.8794,0;;-1.4685,2.2433,0;1.0015,0,0;-1.2577,1.2604,0;-2.4232,2.5577,0;-.3065,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-2.6329,3.5355,0;-3.3246,.5607,0;-1.8967,.1032,0;-3.6412,2.0316,0;-.2944,-.4041,0;-1.0966,2.5774,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-3.1087,3.6891,0;-2.262,3.8707,0;

Duplicates ChEBI194877

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194877.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194877.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194877.sdf

Formula	C₁₀H₁₁N₃
MW	173.22
InChIKey	ZRXOZSROZJGRRH-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	1.35
logP	2.2505
PSA	43.84
MR	53.3294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.97112
PM7_Total_Energy_ev	-1934.09324
PM7_Electronic_Energy_ev	-10933.97177
PM7_Dipole_Debye	2.55231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	0.101
PM7_COSMO_Area_square_ang	213.48
PM7_COSMO_Volue_cubic_ang	215.26
PM7_Electron_Affinity_ev	-0.101
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.0225
PM7_Electronigativity_ev	4.0225
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	1.9619869346429004
OPENEYE_Name	3-(1-methylpyrazol-3-yl)aniline
SMILES	c1cc(cc(c1)N)c2ccn(n2)C
Canonical_SMILES	Nc1cccc(c1)c1ccn(n1)C
InChI	1/C10H11N3/c1-13-6-5-10(12-13)8-3-2-4-9(11)7-8/h2-7H,11H2,1H3
InChI_3D	1S/C10H11N3/c1-13-6-5-10(12-13)8-3-2-4-9(11)7-8/h2-7H,11H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,6,5,7,8,9,13,11,12/rA:24nCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4s7;;d9;s6s10s11;s8;s1;s2;s3;s4;s5;s6;s10;s10;s10;s13;s13;/rC:-2.9541,.8965,0;-2.0015,.592,0;-3.1649,1.8794,0;;-1.4685,2.2433,0;1.0015,0,0;-1.2577,1.2604,0;-2.4232,2.5577,0;-.3065,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-2.6329,3.5355,0;-3.3246,.5607,0;-1.8967,.1032,0;-3.6412,2.0316,0;-.2944,-.4041,0;-1.0966,2.5774,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-3.1087,3.6891,0;-2.262,3.8707,0;
Duplicates	ChEBI194877
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194877.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194877.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194877.sdf