CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105167_m2_s0_p0_t0 (5366)

Formula C₁₀H₁₅N₅

MW 205.26

InChIKey KGSVTIOPRMVDLA-MAQAOXQTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 1.7605

PSA 77.5

MR 63.2068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.70608

PM7_Total_Energy_ev -2359.37251

PM7_Electronic_Energy_ev -14051.97143

PM7_Dipole_Debye 4.64681

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.713

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 256.24

PM7_COSMO_Volue_cubic_ang 261.06

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 7.713

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -3.8035

PM7_Electronigativity_ev 3.8035

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 1.8501870124056785

OPENEYE_Name 1-[(~{E})-[4-(dimethylamino)phenyl]methyleneamino]guanidine

SMILES c1cc(ccc1C=NNC(=N)N)N(C)C

Canonical_SMILES CN(c1ccc(cc1)/C=N/NC(=N)N)C

InChI 1/C10H15N5/c1-15(2)9-5-3-8(4-6-9)7-13-14-10(11)12/h3-7H,1-2H3,(H4,11,12,14)/f/h11,14H,12H2

InChI_3D 1S/C10H15N5/c1-15(2)9-5-3-8(4-6-9)7-13-14-10(11)12/h3-7H,1-2H3,(H4,11,12,14)/b13-7+

AuxInfo 1/1/N:9,10,1,2,3,4,7,5,6,8,11,13,12,14,15/E:(1,2)(3,4)(5,6)(11,12)/F:m/E:(1,2)(3,4)(5,6)/rA:30nCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;w8;w7;s8;s8s12;s6s9s10;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.7321,-3,0;-.866,3.5104,0;.866,3.5104,0;2.5981,-2.5,0;.866,-1.5,0;1.7321,-4,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;-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;2.5981,-2,0;2.1651,-4.25,0;1.299,-4.25,0;.433,-2.75,0;

Duplicates CHEMBL105167_m2_s0_p0_t0;CHEMBL244625_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105167_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105167_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105167_m2_s0_p0_t0.sdf

Formula	C₁₀H₁₅N₅
MW	205.26
InChIKey	KGSVTIOPRMVDLA-MAQAOXQTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	1.7605
PSA	77.5
MR	63.2068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.70608
PM7_Total_Energy_ev	-2359.37251
PM7_Electronic_Energy_ev	-14051.97143
PM7_Dipole_Debye	4.64681
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.713
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	256.24
PM7_COSMO_Volue_cubic_ang	261.06
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	7.713
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-3.8035
PM7_Electronigativity_ev	3.8035
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	1.8501870124056785
OPENEYE_Name	1-[(~{E})-[4-(dimethylamino)phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1C=NNC(=N)N)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)/C=N/NC(=N)N)C
InChI	1/C10H15N5/c1-15(2)9-5-3-8(4-6-9)7-13-14-10(11)12/h3-7H,1-2H3,(H4,11,12,14)/f/h11,14H,12H2
InChI_3D	1S/C10H15N5/c1-15(2)9-5-3-8(4-6-9)7-13-14-10(11)12/h3-7H,1-2H3,(H4,11,12,14)/b13-7+
AuxInfo	1/1/N:9,10,1,2,3,4,7,5,6,8,11,13,12,14,15/E:(1,2)(3,4)(5,6)(11,12)/F:m/E:(1,2)(3,4)(5,6)/rA:30nCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;w8;w7;s8;s8s12;s6s9s10;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.7321,-3,0;-.866,3.5104,0;.866,3.5104,0;2.5981,-2.5,0;.866,-1.5,0;1.7321,-4,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;-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;2.5981,-2,0;2.1651,-4.25,0;1.299,-4.25,0;.433,-2.75,0;
Duplicates	CHEMBL105167_m2_s0_p0_t0;CHEMBL244625_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105167_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105167_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105167_m2_s0_p0_t0.sdf