CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106228_m2_s0_p0_t1 (6544)

Formula C₈H₁₂N₅

MW 178.22

InChIKey HEWXZJSSYMMQHN-BBRZRIESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 2.7099

PSA 102.78

MR 52.7362

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 236.9397

PM7_Total_Energy_ev -2067.16627

PM7_Electronic_Energy_ev -11696.62088

PM7_Dipole_Debye 12.74591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.348

PM7_LUMO_Energy_ev -5.948

PM7_COSMO_Area_square_ang 217.18

PM7_COSMO_Volue_cubic_ang 221.18

PM7_Electron_Affinity_ev 5.948

PM7_Ionization_Energy_ev 11.348

PM7_Energy_Gap_ev 5.4

PM7_Global_Hardness_ev 2.7

PM7_Global_Softness_ev 0.37037037037037035

PM7_Chemical_Potential_ev -8.648

PM7_Electronigativity_ev 8.648

PM7_Back_Donation_Energy_ev -0.675

PM7_Electrophilicity_ev 13.849611851851853

OPENEYE_Name [amino-[(~{E})-(2-aminophenyl)methylazo]methylene]ammonium

SMILES c1ccc(c(c1)CN=NC(=[NH2+])N)N

Canonical_SMILES NC(=[NH2])/N=N/Cc1ccccc1N

InChI 1/C8H11N5/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-4H,5,9H2,(H3,10,11)/p+1/fC8H12N5/h10-11H2/q+1

InChI_3D 1S/C8H12N5/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-4H,5,9-11H2/b13-12+

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,11,12,13,10,9/E:(10,11)/F:m/E:m/rA:25nCCCCCCCCNNNNN+HHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s8w9;s6;s7;d7;s1;s2;s3;s4;s8;s8;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4729,3.995,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;0,3.0104,0;3.4759,4.995,0;4.3375,3.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;.433,3.2604,0;3.9096,5.2437,0;3.0436,5.2463,0;4.7712,3.7412,0;4.336,2.9925,0;

Duplicates CHEMBL106228_m2_s0_p0_t1;CHEMBL106228_m2_s0_p7_t1;CHEMBL1179960_s0_p0_t1;CHEMBL1179960_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p0_t1.sdf

Formula	C₈H₁₂N₅
MW	178.22
InChIKey	HEWXZJSSYMMQHN-BBRZRIESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	2.7099
PSA	102.78
MR	52.7362
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	236.9397
PM7_Total_Energy_ev	-2067.16627
PM7_Electronic_Energy_ev	-11696.62088
PM7_Dipole_Debye	12.74591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.348
PM7_LUMO_Energy_ev	-5.948
PM7_COSMO_Area_square_ang	217.18
PM7_COSMO_Volue_cubic_ang	221.18
PM7_Electron_Affinity_ev	5.948
PM7_Ionization_Energy_ev	11.348
PM7_Energy_Gap_ev	5.4
PM7_Global_Hardness_ev	2.7
PM7_Global_Softness_ev	0.37037037037037035
PM7_Chemical_Potential_ev	-8.648
PM7_Electronigativity_ev	8.648
PM7_Back_Donation_Energy_ev	-0.675
PM7_Electrophilicity_ev	13.849611851851853
OPENEYE_Name	[amino-[(~{E})-(2-aminophenyl)methylazo]methylene]ammonium
SMILES	c1ccc(c(c1)CN=NC(=[NH2+])N)N
Canonical_SMILES	NC(=[NH2])/N=N/Cc1ccccc1N
InChI	1/C8H11N5/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-4H,5,9H2,(H3,10,11)/p+1/fC8H12N5/h10-11H2/q+1
InChI_3D	1S/C8H12N5/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-4H,5,9-11H2/b13-12+
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,11,12,13,10,9/E:(10,11)/F:m/E:m/rA:25nCCCCCCCCNNNNN+HHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7;s8w9;s6;s7;d7;s1;s2;s3;s4;s8;s8;s11;s11;s12;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4729,3.995,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;0,3.0104,0;3.4759,4.995,0;4.3375,3.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;-.433,3.2604,0;.433,3.2604,0;3.9096,5.2437,0;3.0436,5.2463,0;4.7712,3.7412,0;4.336,2.9925,0;
Duplicates	CHEMBL106228_m2_s0_p0_t1;CHEMBL106228_m2_s0_p7_t1;CHEMBL1179960_s0_p0_t1;CHEMBL1179960_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p0_t1.sdf