CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105167_m2_s0_p0_t1 (5367)

Formula C₁₀H₁₆N₅

MW 206.27

InChIKey NLCNDBLLIOXPMB-LQQNBPTFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 2.6125

PSA 80

MR 62.5388

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 237.1751

PM7_Total_Energy_ev -2366.68293

PM7_Electronic_Energy_ev -14471.20413

PM7_Dipole_Debye 14.3232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.322

PM7_LUMO_Energy_ev -5.756

PM7_COSMO_Area_square_ang 256.8

PM7_COSMO_Volue_cubic_ang 261.46

PM7_Electron_Affinity_ev 5.756

PM7_Ionization_Energy_ev 10.322

PM7_Energy_Gap_ev 4.566

PM7_Global_Hardness_ev 2.283

PM7_Global_Softness_ev 0.43802014892685065

PM7_Chemical_Potential_ev -8.039

PM7_Electronigativity_ev 8.039

PM7_Back_Donation_Energy_ev -0.57075

PM7_Electrophilicity_ev 14.153640166447657

OPENEYE_Name [amino-[(~{E})-[4-(dimethylamino)phenyl]methylazo]methylene]ammonium

SMILES c1cc(ccc1CN=NC(=[NH2+])N)N(C)C

Canonical_SMILES CN(c1ccc(cc1)C/N=N/C(=[NH2])N)C

InChI 1/C10H15N5/c1-15(2)9-5-3-8(4-6-9)7-13-14-10(11)12/h3-6H,7H2,1-2H3,(H3,11,12)/p+1/fC10H16N5/h11-12H2/q+1

InChI_3D 1S/C10H16N5/c1-15(2)9-5-3-8(4-6-9)7-13-14-10(11)12/h3-6H,7,11-12H2,1-2H3/b14-13+

AuxInfo 1/1/N:8,9,1,2,3,4,10,5,6,7,13,15,12,11,14/E:(1,2)(3,4)(5,6)(11,12)/F:m/E:m/rA:31nCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s10w11;s7;s6s8s9;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s13;s13;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;-.866,3.5104,0;.866,3.5104,0;0,-1,0;.866,-2.5,0;0,-2,0;1.7321,-4,0;0,3.0104,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;.5,-1,0;-.5,-1,0;2.1651,-3.75,0;1.7321,-4.5,0;0,-4.5,0;-.433,-3.75,0;

Duplicates CHEMBL105167_m2_s0_p0_t1;CHEMBL105167_m2_s0_p7_t1;CHEMBL244625_s0_p0_t1;CHEMBL244625_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105167_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105167_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105167_m2_s0_p0_t1.sdf

Formula	C₁₀H₁₆N₅
MW	206.27
InChIKey	NLCNDBLLIOXPMB-LQQNBPTFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	2.6125
PSA	80
MR	62.5388
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	237.1751
PM7_Total_Energy_ev	-2366.68293
PM7_Electronic_Energy_ev	-14471.20413
PM7_Dipole_Debye	14.3232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.322
PM7_LUMO_Energy_ev	-5.756
PM7_COSMO_Area_square_ang	256.8
PM7_COSMO_Volue_cubic_ang	261.46
PM7_Electron_Affinity_ev	5.756
PM7_Ionization_Energy_ev	10.322
PM7_Energy_Gap_ev	4.566
PM7_Global_Hardness_ev	2.283
PM7_Global_Softness_ev	0.43802014892685065
PM7_Chemical_Potential_ev	-8.039
PM7_Electronigativity_ev	8.039
PM7_Back_Donation_Energy_ev	-0.57075
PM7_Electrophilicity_ev	14.153640166447657
OPENEYE_Name	[amino-[(~{E})-[4-(dimethylamino)phenyl]methylazo]methylene]ammonium
SMILES	c1cc(ccc1CN=NC(=[NH2+])N)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)C/N=N/C(=[NH2])N)C
InChI	1/C10H15N5/c1-15(2)9-5-3-8(4-6-9)7-13-14-10(11)12/h3-6H,7H2,1-2H3,(H3,11,12)/p+1/fC10H16N5/h11-12H2/q+1
InChI_3D	1S/C10H16N5/c1-15(2)9-5-3-8(4-6-9)7-13-14-10(11)12/h3-6H,7,11-12H2,1-2H3/b14-13+
AuxInfo	1/1/N:8,9,1,2,3,4,10,5,6,7,13,15,12,11,14/E:(1,2)(3,4)(5,6)(11,12)/F:m/E:m/rA:31nCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s10w11;s7;s6s8s9;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s13;s13;s15;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;-.866,3.5104,0;.866,3.5104,0;0,-1,0;.866,-2.5,0;0,-2,0;1.7321,-4,0;0,3.0104,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;.5,-1,0;-.5,-1,0;2.1651,-3.75,0;1.7321,-4.5,0;0,-4.5,0;-.433,-3.75,0;
Duplicates	CHEMBL105167_m2_s0_p0_t1;CHEMBL105167_m2_s0_p7_t1;CHEMBL244625_s0_p0_t1;CHEMBL244625_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105167_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105167_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105167_m2_s0_p0_t1.sdf