CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104975_m2_s0_p0_t0 (5166)

Formula C₁₅H₁₅N₄

MW 251.31

InChIKey JJDKCOGUQANFOO-SYRPBPNMNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.31

PSA 59.21

MR 77.7561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 262.44021

PM7_Total_Energy_ev -2781.08462

PM7_Electronic_Energy_ev -19038.23577

PM7_Dipole_Debye 12.60768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.536

PM7_LUMO_Energy_ev -5.239

PM7_COSMO_Area_square_ang 285.36

PM7_COSMO_Volue_cubic_ang 308.76

PM7_Electron_Affinity_ev 5.239

PM7_Ionization_Energy_ev 11.536

PM7_Energy_Gap_ev 6.297

PM7_Global_Hardness_ev 3.1485

PM7_Global_Softness_ev 0.3176115610608226

PM7_Chemical_Potential_ev -8.3875

PM7_Electronigativity_ev 8.3875

PM7_Back_Donation_Energy_ev -0.787125

PM7_Electrophilicity_ev 11.172011473717644

OPENEYE_Name 4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)benzamidine

SMILES c1cc(ccc1C2=[N+](C3=CC=CC=N3=C2)C)C(=N)N

Canonical_SMILES NC(=N)c1ccc(cc1)c1cn2c(n1C)cccc2

InChI 1/C15H15N4/c1-18-13(10-19-9-3-2-4-14(18)19)11-5-7-12(8-6-11)15(16)17/h2-10H,1H3,(H3,16,17)/q+1/f/h16H,17H2

InChI_3D 1S/C15H15N4/c1-18-13(10-19-9-3-2-4-14(18)19)11-5-7-12(8-6-11)15(16)17/h2-10H,1H3,(H3,16,17)

AuxInfo 1/1/N:15,7,8,9,1,2,3,4,10,11,5,6,12,13,14,16,19,18,17/E:(5,6)(7,8)(16,17)/F:m/E:(5,6)(7,8)/CRV:18+1,19.5/rA:34nCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s5s11;d9;s6;;w14;d10d11s13;d12s13s15;s14;s1;s2;s3;s4;s7;s8;s9;s10;s11;s15;s15;s15;s16;s19;s19;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;7.2962,-.5034,0;3.0029,1.262,0;7.7963,-1.3694,0;1.736,-1.0071,0;2.6938,.311,0;7.7962,.3627,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,-1.7939,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;8.2963,-1.3693,0;7.5461,.7957,0;8.2962,.3627,0;

Duplicates CHEMBL104975_m2_s0_p0_t0;CHEMBL1626854_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104975_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104975_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104975_m2_s0_p0_t0.sdf

Formula	C₁₅H₁₅N₄
MW	251.31
InChIKey	JJDKCOGUQANFOO-SYRPBPNMNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.31
PSA	59.21
MR	77.7561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	262.44021
PM7_Total_Energy_ev	-2781.08462
PM7_Electronic_Energy_ev	-19038.23577
PM7_Dipole_Debye	12.60768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.536
PM7_LUMO_Energy_ev	-5.239
PM7_COSMO_Area_square_ang	285.36
PM7_COSMO_Volue_cubic_ang	308.76
PM7_Electron_Affinity_ev	5.239
PM7_Ionization_Energy_ev	11.536
PM7_Energy_Gap_ev	6.297
PM7_Global_Hardness_ev	3.1485
PM7_Global_Softness_ev	0.3176115610608226
PM7_Chemical_Potential_ev	-8.3875
PM7_Electronigativity_ev	8.3875
PM7_Back_Donation_Energy_ev	-0.787125
PM7_Electrophilicity_ev	11.172011473717644
OPENEYE_Name	4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)benzamidine
SMILES	c1cc(ccc1C2=[N+](C3=CC=CC=N3=C2)C)C(=N)N
Canonical_SMILES	NC(=N)c1ccc(cc1)c1cn2c(n1C)cccc2
InChI	1/C15H15N4/c1-18-13(10-19-9-3-2-4-14(18)19)11-5-7-12(8-6-11)15(16)17/h2-10H,1H3,(H3,16,17)/q+1/f/h16H,17H2
InChI_3D	1S/C15H15N4/c1-18-13(10-19-9-3-2-4-14(18)19)11-5-7-12(8-6-11)15(16)17/h2-10H,1H3,(H3,16,17)
AuxInfo	1/1/N:15,7,8,9,1,2,3,4,10,11,5,6,12,13,14,16,19,18,17/E:(5,6)(7,8)(16,17)/F:m/E:(5,6)(7,8)/CRV:18+1,19.5/rA:34nCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s5s11;d9;s6;;w14;d10d11s13;d12s13s15;s14;s1;s2;s3;s4;s7;s8;s9;s10;s11;s15;s15;s15;s16;s19;s19;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;7.2962,-.5034,0;3.0029,1.262,0;7.7963,-1.3694,0;1.736,-1.0071,0;2.6938,.311,0;7.7962,.3627,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,-1.7939,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;8.2963,-1.3693,0;7.5461,.7957,0;8.2962,.3627,0;
Duplicates	CHEMBL104975_m2_s0_p0_t0;CHEMBL1626854_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104975_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104975_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104975_m2_s0_p0_t0.sdf