CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106228_m2_s0_p7_t0 (6545)

Formula C₈H₁₂N₅

MW 178.22

InChIKey YWEPLIUBWXEPFF-QSOKATMKNA-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 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 2.0721

PSA 102.45

MR 54.3669

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.6083

PM7_Total_Energy_ev -2068.17408

PM7_Electronic_Energy_ev -11522.82559

PM7_Dipole_Debye 11.93316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.409

PM7_LUMO_Energy_ev -4.379

PM7_COSMO_Area_square_ang 219.7

PM7_COSMO_Volue_cubic_ang 216.81

PM7_Electron_Affinity_ev 4.379

PM7_Ionization_Energy_ev 11.409

PM7_Energy_Gap_ev 7.03

PM7_Global_Hardness_ev 3.515

PM7_Global_Softness_ev 0.2844950213371266

PM7_Chemical_Potential_ev -7.894

PM7_Electronigativity_ev 7.894

PM7_Back_Donation_Energy_ev -0.87875

PM7_Electrophilicity_ev 8.86418719772404

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

SMILES c1ccc(c(c1)C=NNC(=[NH2+])N)N

Canonical_SMILES NC(=[NH2])N/N=C/c1ccccc1N

InChI 1/C8H11N5/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,9H2,(H4,10,11,13)/p+1/fC8H12N5/h13H,10-11H2/q+1

InChI_3D 1S/C8H12N5/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5,13H,9-11H2/b12-5+

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,11,9,12,10,13/E:(10,11)/F:m/E:m/rA:25nCCCCCCCCN+NNNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d8;w7;s6;s8;s8s10;s1;s2;s3;s4;s7;s9;s11;s11;s12;s12;s13;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;4.3286,.4925,0;2.5995,1.4976,0;0,3.0104,0;5.1991,1.9899,0;3.467,1.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;3.8949,.2438,0;-.433,3.2604,0;.433,3.2604,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;4.7609,.2412,0;

Duplicates CHEMBL106228_m2_s0_p7_t0;CHEMBL1179960_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p7_t0.sdf

Formula	C₈H₁₂N₅
MW	178.22
InChIKey	YWEPLIUBWXEPFF-QSOKATMKNA-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	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	2.0721
PSA	102.45
MR	54.3669
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.6083
PM7_Total_Energy_ev	-2068.17408
PM7_Electronic_Energy_ev	-11522.82559
PM7_Dipole_Debye	11.93316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.409
PM7_LUMO_Energy_ev	-4.379
PM7_COSMO_Area_square_ang	219.7
PM7_COSMO_Volue_cubic_ang	216.81
PM7_Electron_Affinity_ev	4.379
PM7_Ionization_Energy_ev	11.409
PM7_Energy_Gap_ev	7.03
PM7_Global_Hardness_ev	3.515
PM7_Global_Softness_ev	0.2844950213371266
PM7_Chemical_Potential_ev	-7.894
PM7_Electronigativity_ev	7.894
PM7_Back_Donation_Energy_ev	-0.87875
PM7_Electrophilicity_ev	8.86418719772404
OPENEYE_Name	[amino-[(2~{E})-2-[(2-aminophenyl)methylene]hydrazino]methylene]ammonium
SMILES	c1ccc(c(c1)C=NNC(=[NH2+])N)N
Canonical_SMILES	NC(=[NH2])N/N=C/c1ccccc1N
InChI	1/C8H11N5/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,9H2,(H4,10,11,13)/p+1/fC8H12N5/h13H,10-11H2/q+1
InChI_3D	1S/C8H12N5/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5,13H,9-11H2/b12-5+
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,11,9,12,10,13/E:(10,11)/F:m/E:m/rA:25nCCCCCCCCN+NNNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d8;w7;s6;s8;s8s10;s1;s2;s3;s4;s7;s9;s11;s11;s12;s12;s13;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;4.3286,.4925,0;2.5995,1.4976,0;0,3.0104,0;5.1991,1.9899,0;3.467,1.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;3.8949,.2438,0;-.433,3.2604,0;.433,3.2604,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;4.7609,.2412,0;
Duplicates	CHEMBL106228_m2_s0_p7_t0;CHEMBL1179960_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106228_m2_s0_p7_t0.sdf