CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17903_s0 (6705)

Formula C₁₄H₁₅N₃

MW 225.29

InChIKey JCYPECIVGRXBMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.168

PSA 27.96

MR 71.267

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.17537

PM7_Total_Energy_ev -2478.30198

PM7_Electronic_Energy_ev -15763.69869

PM7_Dipole_Debye 3.60116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.927

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 274.98

PM7_COSMO_Volue_cubic_ang 286.62

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 7.927

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -4.081

PM7_Electronigativity_ev 4.081

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 2.1651795371814875

OPENEYE_Name ~{N},~{N}-dimethyl-4-[(~{E})-phenylazo]aniline

SMILES c1ccc(cc1)N=Nc2ccc(cc2)N(C)C

Canonical_SMILES CN(c1ccc(cc1)/N=N/c1ccccc1)C

InChI 1/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3

InChI_3D 1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:32nCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;s11w15;s12s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,5.7579,0;-1.7335,5.7579,0;.0015,6.7631,0;-1.7335,6.7631,0;0,2.0104,0;-.866,5.2604,0;-.866,7.2708,0;0,8.7708,0;-1.7321,8.7708,0;0,3.7604,0;-.866,4.2604,0;-.866,8.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,5.5073,0;-2.1662,5.5073,0;.4352,7.0118,0;-2.1673,7.0118,0;.25,8.3378,0;-.25,9.2038,0;.433,9.0208,0;-1.4821,9.2038,0;-1.9821,8.3378,0;-2.1651,9.0208,0;

Duplicates ChEBI17903_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17903_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17903_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17903_s0.sdf

Formula	C₁₄H₁₅N₃
MW	225.29
InChIKey	JCYPECIVGRXBMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.168
PSA	27.96
MR	71.267
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.17537
PM7_Total_Energy_ev	-2478.30198
PM7_Electronic_Energy_ev	-15763.69869
PM7_Dipole_Debye	3.60116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.927
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	274.98
PM7_COSMO_Volue_cubic_ang	286.62
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	7.927
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-4.081
PM7_Electronigativity_ev	4.081
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	2.1651795371814875
OPENEYE_Name	~{N},~{N}-dimethyl-4-[(~{E})-phenylazo]aniline
SMILES	c1ccc(cc1)N=Nc2ccc(cc2)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)/N=N/c1ccccc1)C
InChI	1/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3
InChI_3D	1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:32nCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10;s11w15;s12s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,5.7579,0;-1.7335,5.7579,0;.0015,6.7631,0;-1.7335,6.7631,0;0,2.0104,0;-.866,5.2604,0;-.866,7.2708,0;0,8.7708,0;-1.7321,8.7708,0;0,3.7604,0;-.866,4.2604,0;-.866,8.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,5.5073,0;-2.1662,5.5073,0;.4352,7.0118,0;-2.1673,7.0118,0;.25,8.3378,0;-.25,9.2038,0;.433,9.0208,0;-1.4821,9.2038,0;-1.9821,8.3378,0;-2.1651,9.0208,0;
Duplicates	ChEBI17903_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17903_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17903_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17903_s0.sdf