CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI233869 (108689)

Formula C₁₂H₁₁N₃

MW 197.24

InChIKey QPQKUYVSJWQSDY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 4.2654

PSA 50.74

MR 61.4644

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.28043

PM7_Total_Energy_ev -2179.00352

PM7_Electronic_Energy_ev -12651.10256

PM7_Dipole_Debye 2.28043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -0.388

PM7_COSMO_Area_square_ang 239.96

PM7_COSMO_Volue_cubic_ang 244.67

PM7_Electron_Affinity_ev 0.388

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -4.407

PM7_Electronigativity_ev 4.407

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 2.416229037073899

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

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

Canonical_SMILES Nc1ccc(cc1)/N=N/c1ccccc1

InChI 1/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2

InChI_3D 1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+

AuxInfo 1/0/N:1,2,3,4,5,8,9,6,7,12,10,11,15,13,14/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,5.0079,0;-.0015,5.0079,0;1.7335,6.0131,0;-.0015,6.0131,0;0,2.0104,0;.866,4.5104,0;.866,6.5208,0;0,3.0104,0;.866,3.5104,0;.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,4.7573,0;-.4341,4.7573,0;2.1673,6.2618,0;-.4352,6.2618,0;1.299,7.7708,0;.433,7.7708,0;

Duplicates ChEBI233869

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000233750-0000233999/ChEBI233869.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000233750-0000233999/ChEBI233869.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000233750-0000233999/ChEBI233869.sdf

Formula	C₁₂H₁₁N₃
MW	197.24
InChIKey	QPQKUYVSJWQSDY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	4.2654
PSA	50.74
MR	61.4644
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.28043
PM7_Total_Energy_ev	-2179.00352
PM7_Electronic_Energy_ev	-12651.10256
PM7_Dipole_Debye	2.28043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-0.388
PM7_COSMO_Area_square_ang	239.96
PM7_COSMO_Volue_cubic_ang	244.67
PM7_Electron_Affinity_ev	0.388
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-4.407
PM7_Electronigativity_ev	4.407
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	2.416229037073899
OPENEYE_Name	4-[(~{E})-phenylazo]aniline
SMILES	c1ccc(cc1)N=Nc2ccc(cc2)N
Canonical_SMILES	Nc1ccc(cc1)/N=N/c1ccccc1
InChI	1/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2
InChI_3D	1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+
AuxInfo	1/0/N:1,2,3,4,5,8,9,6,7,12,10,11,15,13,14/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,5.0079,0;-.0015,5.0079,0;1.7335,6.0131,0;-.0015,6.0131,0;0,2.0104,0;.866,4.5104,0;.866,6.5208,0;0,3.0104,0;.866,3.5104,0;.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,4.7573,0;-.4341,4.7573,0;2.1673,6.2618,0;-.4352,6.2618,0;1.299,7.7708,0;.433,7.7708,0;
Duplicates	ChEBI233869
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000233750-0000233999/ChEBI233869.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000233750-0000233999/ChEBI233869.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000233750-0000233999/ChEBI233869.sdf