CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8464 (3814)

Formula C₁₂H₁₃N₅O₂S

MW 291.33

InChIKey ABBQGOCHXSPKHJ-YHSKDTNENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 4.8573

PSA 145.3

MR 76.8632

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.68813

PM7_Total_Energy_ev -3346.13063

PM7_Electronic_Energy_ev -21394.38919

PM7_Dipole_Debye 4.63376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.363

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 301.72

PM7_COSMO_Volue_cubic_ang 320.96

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.363

PM7_Energy_Gap_ev 7.242

PM7_Global_Hardness_ev 3.621

PM7_Global_Softness_ev 0.27616680475006905

PM7_Chemical_Potential_ev -4.742

PM7_Electronigativity_ev 4.742

PM7_Back_Donation_Energy_ev -0.90525

PM7_Electrophilicity_ev 3.1050212648439657

OPENEYE_Name 4-[(~{E})-(2,4-diaminophenyl)azo]benzenesulfonamide

SMILES c1cc(cc(c1N=Nc2ccc(cc2)S(=O)(=O)N)N)N

Canonical_SMILES Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)S(=O)(=O)N

InChI 1/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/f/h15H2

InChI_3D 1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+

AuxInfo 1/1/N:4,2,3,5,6,1,7,10,8,12,11,9,15,16,17,13,14,18,19,20/E:(2,3)(4,5)(18,19)/F:m/E:m/CRV:20.6/rA:33nCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s4d7;s7d9;s5d6;s8;s9w13;s10;s11;;;;s12s17d18d19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;-4.3302,1.49,0;-3.4671,2.9951,0;;-5.2022,1.99,0;-4.3391,3.4951,0;.8675,1.5027,0;-3.467,1.995,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.2111,2.9951,0;-2.5995,1.4976,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-6.9461,3.99,0;-6.576,2.625,0;-5.5811,4.36,0;-6.0786,3.4925,0;-1.3001,.2469,0;-4.328,.99,0;-3.0345,3.2457,0;0,-.5,0;-5.6337,1.7374,0;-4.3391,3.9951,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;.433,3.2604,0;-7.3783,3.7387,0;-6.9475,4.49,0;

Duplicates ChEBI8464

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8464.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8464.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8464.sdf

Formula	C₁₂H₁₃N₅O₂S
MW	291.33
InChIKey	ABBQGOCHXSPKHJ-YHSKDTNENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	4.8573
PSA	145.3
MR	76.8632
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.68813
PM7_Total_Energy_ev	-3346.13063
PM7_Electronic_Energy_ev	-21394.38919
PM7_Dipole_Debye	4.63376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.363
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	301.72
PM7_COSMO_Volue_cubic_ang	320.96
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.363
PM7_Energy_Gap_ev	7.242
PM7_Global_Hardness_ev	3.621
PM7_Global_Softness_ev	0.27616680475006905
PM7_Chemical_Potential_ev	-4.742
PM7_Electronigativity_ev	4.742
PM7_Back_Donation_Energy_ev	-0.90525
PM7_Electrophilicity_ev	3.1050212648439657
OPENEYE_Name	4-[(~{E})-(2,4-diaminophenyl)azo]benzenesulfonamide
SMILES	c1cc(cc(c1N=Nc2ccc(cc2)S(=O)(=O)N)N)N
Canonical_SMILES	Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)S(=O)(=O)N
InChI	1/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/f/h15H2
InChI_3D	1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+
AuxInfo	1/1/N:4,2,3,5,6,1,7,10,8,12,11,9,15,16,17,13,14,18,19,20/E:(2,3)(4,5)(18,19)/F:m/E:m/CRV:20.6/rA:33nCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s4d7;s7d9;s5d6;s8;s9w13;s10;s11;;;;s12s17d18d19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;-4.3302,1.49,0;-3.4671,2.9951,0;;-5.2022,1.99,0;-4.3391,3.4951,0;.8675,1.5027,0;-3.467,1.995,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.2111,2.9951,0;-2.5995,1.4976,0;-1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;-6.9461,3.99,0;-6.576,2.625,0;-5.5811,4.36,0;-6.0786,3.4925,0;-1.3001,.2469,0;-4.328,.99,0;-3.0345,3.2457,0;0,-.5,0;-5.6337,1.7374,0;-4.3391,3.9951,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;.433,3.2604,0;-7.3783,3.7387,0;-6.9475,4.49,0;
Duplicates	ChEBI8464
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8464.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8464.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8464.sdf