CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34640 (11134)

Formula C₁₂H₁₂N₄

MW 212.25

InChIKey IWRVPXDHSLTIOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 4.4288

PSA 76.76

MR 65.8688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.87671

PM7_Total_Energy_ev -2379.00954

PM7_Electronic_Energy_ev -14501.12991

PM7_Dipole_Debye 2.29655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.14

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 250.63

PM7_COSMO_Volue_cubic_ang 259.13

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 8.14

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 2.554806279936136

OPENEYE_Name 4-[(~{E})-phenylazo]benzene-1,3-diamine

SMILES c1ccc(cc1)N=Nc2ccc(cc2N)N

Canonical_SMILES Nc1ccc(c(c1)N)/N=N/c1ccccc1

InChI 1/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2

InChI_3D 1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15+

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,11,9,12,10,15,16,13,14/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCNNNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s9;s10w13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,5.0104,0;1.7381,6.0105,0;.003,6.0155,0;0,2.0104,0;.866,4.5104,0;.875,6.5155,0;-.0059,5.0104,0;0,3.0104,0;.866,3.5104,0;.8794,7.5155,0;-.8734,4.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1707,4.7598,0;2.1718,6.2592,0;-.4286,6.2681,0;1.3135,7.7636,0;.4475,7.7674,0;-.8749,4.013,0;-1.3057,4.7642,0;

Duplicates ChEBI34640;ChEBI82424_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34640.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34640.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34640.sdf

Formula	C₁₂H₁₂N₄
MW	212.25
InChIKey	IWRVPXDHSLTIOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	4.4288
PSA	76.76
MR	65.8688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.87671
PM7_Total_Energy_ev	-2379.00954
PM7_Electronic_Energy_ev	-14501.12991
PM7_Dipole_Debye	2.29655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.14
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	250.63
PM7_COSMO_Volue_cubic_ang	259.13
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	8.14
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	2.554806279936136
OPENEYE_Name	4-[(~{E})-phenylazo]benzene-1,3-diamine
SMILES	c1ccc(cc1)N=Nc2ccc(cc2N)N
Canonical_SMILES	Nc1ccc(c(c1)N)/N=N/c1ccccc1
InChI	1/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2
InChI_3D	1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15+
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,11,9,12,10,15,16,13,14/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCNNNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s9;s10w13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,5.0104,0;1.7381,6.0105,0;.003,6.0155,0;0,2.0104,0;.866,4.5104,0;.875,6.5155,0;-.0059,5.0104,0;0,3.0104,0;.866,3.5104,0;.8794,7.5155,0;-.8734,4.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1707,4.7598,0;2.1718,6.2592,0;-.4286,6.2681,0;1.3135,7.7636,0;.4475,7.7674,0;-.8749,4.013,0;-1.3057,4.7642,0;
Duplicates	ChEBI34640;ChEBI82424_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34640.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34640.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34640.sdf