CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111036_s0_p0_t0 (11964)

Formula C₁₆H₁₄N₄

MW 262.31

InChIKey SENXVTQWBOSOPI-ZFWLDWDZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 4.0802

PSA 74.79

MR 82.7828

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.77272

PM7_Total_Energy_ev -2897.46284

PM7_Electronic_Energy_ev -20214.59345

PM7_Dipole_Debye 6.16904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 287.5

PM7_COSMO_Volue_cubic_ang 313.73

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 3.2776169136129116

OPENEYE_Name 1-(5-phenyl-1-isoquinolyl)guanidine

SMILES c1ccc(cc1)c2cccc3c2ccnc3NC(=N)N

Canonical_SMILES NC(=N)Nc1nccc2c1cccc2c1ccccc1

InChI 1/C16H14N4/c17-16(18)20-15-14-8-4-7-12(13(14)9-10-19-15)11-5-2-1-3-6-11/h1-10H,(H4,17,18,19,20)/f/h17,20H,18H2

InChI_3D 1S/C16H14N4/c17-16(18)20-15-14-8-4-7-12(13(14)9-10-19-15)11-5-2-1-3-6-11/h1-10H,(H4,17,18,19,20)

AuxInfo 1/1/N:1,2,3,4,6,7,8,5,9,10,13,14,12,11,15,16,18,19,17,20/E:(2,3)(5,6)(17,18)/F:m/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;s5;s9d11;d6s7;d8s12s13;s11;;s10d15;w16;s16;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s19;s20;/rC:.8747,-4.2597,0;.0067,-3.7631,0;1.7417,-3.7613,0;0,1.0089,0;.8707,1.5185,0;.0056,-2.7579,0;1.7406,-2.7561,0;;2.6039,-.5053,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;.8726,-2.2493,0;.8707,-.4993,0;2.6125,1.5125,0;3.4829,3.01,0;3.4848,1.0014,0;4.3475,2.5074,0;3.4858,4.01,0;2.6154,2.5125,0;.8753,-4.7597,0;-.4257,-4.0142,0;2.1746,-4.0114,0;-.4338,1.2576,0;.8707,2.0185,0;-.4284,-2.5097,0;2.1741,-2.5069,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;4.346,2.0075,0;3.9195,4.2587,0;3.0535,4.2612,0;2.1831,2.7638,0;

Duplicates CHEMBL111036_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111036_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111036_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111036_s0_p0_t0.sdf

Formula	C₁₆H₁₄N₄
MW	262.31
InChIKey	SENXVTQWBOSOPI-ZFWLDWDZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	4.0802
PSA	74.79
MR	82.7828
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.77272
PM7_Total_Energy_ev	-2897.46284
PM7_Electronic_Energy_ev	-20214.59345
PM7_Dipole_Debye	6.16904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	287.5
PM7_COSMO_Volue_cubic_ang	313.73
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	3.2776169136129116
OPENEYE_Name	1-(5-phenyl-1-isoquinolyl)guanidine
SMILES	c1ccc(cc1)c2cccc3c2ccnc3NC(=N)N
Canonical_SMILES	NC(=N)Nc1nccc2c1cccc2c1ccccc1
InChI	1/C16H14N4/c17-16(18)20-15-14-8-4-7-12(13(14)9-10-19-15)11-5-2-1-3-6-11/h1-10H,(H4,17,18,19,20)/f/h17,20H,18H2
InChI_3D	1S/C16H14N4/c17-16(18)20-15-14-8-4-7-12(13(14)9-10-19-15)11-5-2-1-3-6-11/h1-10H,(H4,17,18,19,20)
AuxInfo	1/1/N:1,2,3,4,6,7,8,5,9,10,13,14,12,11,15,16,18,19,17,20/E:(2,3)(5,6)(17,18)/F:m/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;s5;s9d11;d6s7;d8s12s13;s11;;s10d15;w16;s16;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s19;s20;/rC:.8747,-4.2597,0;.0067,-3.7631,0;1.7417,-3.7613,0;0,1.0089,0;.8707,1.5185,0;.0056,-2.7579,0;1.7406,-2.7561,0;;2.6039,-.5053,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;.8726,-2.2493,0;.8707,-.4993,0;2.6125,1.5125,0;3.4829,3.01,0;3.4848,1.0014,0;4.3475,2.5074,0;3.4858,4.01,0;2.6154,2.5125,0;.8753,-4.7597,0;-.4257,-4.0142,0;2.1746,-4.0114,0;-.4338,1.2576,0;.8707,2.0185,0;-.4284,-2.5097,0;2.1741,-2.5069,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;4.346,2.0075,0;3.9195,4.2587,0;3.0535,4.2612,0;2.1831,2.7638,0;
Duplicates	CHEMBL111036_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111036_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111036_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111036_s0_p0_t0.sdf