CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102927_m2_s0_p0_t0 (3037)

Formula C₁₆H₁₇N₄O

MW 281.34

InChIKey VXKBUTDBHNOTRB-GSQZHRHPNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 3.222

PSA 68.44

MR 83.2991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.53525

PM7_Total_Energy_ev -3225.80982

PM7_Electronic_Energy_ev -22542.74912

PM7_Dipole_Debye 18.30215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.987

PM7_LUMO_Energy_ev -5.331

PM7_COSMO_Area_square_ang 316.44

PM7_COSMO_Volue_cubic_ang 342.89

PM7_Electron_Affinity_ev 5.331

PM7_Ionization_Energy_ev 10.987

PM7_Energy_Gap_ev 5.656

PM7_Global_Hardness_ev 2.828

PM7_Global_Softness_ev 0.3536067892503536

PM7_Chemical_Potential_ev -8.159

PM7_Electronigativity_ev 8.159

PM7_Back_Donation_Energy_ev -0.707

PM7_Electrophilicity_ev 11.769674858557284

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

SMILES c1cc(ccc1C(=N)N)OCC2=[N+](C3=CC=CC=N3=C2)C

Canonical_SMILES NC(=N)c1ccc(cc1)OCc1cn2c(n1C)cccc2

InChI 1/C16H17N4O/c1-19-13(10-20-9-3-2-4-15(19)20)11-21-14-7-5-12(6-8-14)16(17)18/h2-10H,11H2,1H3,(H3,17,18)/q+1/f/h17H,18H2

InChI_3D 1S/C16H17N4O/c1-19-13(10-20-9-3-2-4-15(19)20)11-21-14-7-5-12(6-8-14)16(17)18/h2-10H,11H2,1H3,(H3,17,18)

AuxInfo 1/1/N:15,7,8,9,1,2,3,4,10,11,16,5,13,6,12,14,17,20,19,18,21/E:(5,6)(7,8)(17,18)/F:m/E:(5,6)(7,8)/CRV:19+1,20.5/rA:38nCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;d9;s11;s5;;s13;w14;d10d11s12;s12d13s15;s14;s6s16;s1;s2;s3;s4;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s17;s20;s20;/rC:5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;6.7912,-3.1105,0;5.7859,-1.3695,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;1.736,0,0;3.2858,-.5036,0;7.2912,-3.9765,0;3.0029,1.262,0;4.2858,-.5035,0;6.7913,-4.8425,0;1.736,-1.0071,0;2.6938,.311,0;8.2912,-3.9764,0;5.2858,-.5035,0;5.5418,-3.5468,0;7.7936,-2.2465,0;4.7885,-2.2444,0;7.0422,-.9431,0;-.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;4.2858,-.0035,0;4.2858,-1.0035,0;7.0413,-5.2755,0;8.5412,-3.5434,0;8.5412,-4.4094,0;

Duplicates CHEMBL102927_m2_s0_p0_t0;CHEMBL1626791_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102927_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102927_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102927_m2_s0_p0_t0.sdf

Formula	C₁₆H₁₇N₄O
MW	281.34
InChIKey	VXKBUTDBHNOTRB-GSQZHRHPNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	3.222
PSA	68.44
MR	83.2991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.53525
PM7_Total_Energy_ev	-3225.80982
PM7_Electronic_Energy_ev	-22542.74912
PM7_Dipole_Debye	18.30215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.987
PM7_LUMO_Energy_ev	-5.331
PM7_COSMO_Area_square_ang	316.44
PM7_COSMO_Volue_cubic_ang	342.89
PM7_Electron_Affinity_ev	5.331
PM7_Ionization_Energy_ev	10.987
PM7_Energy_Gap_ev	5.656
PM7_Global_Hardness_ev	2.828
PM7_Global_Softness_ev	0.3536067892503536
PM7_Chemical_Potential_ev	-8.159
PM7_Electronigativity_ev	8.159
PM7_Back_Donation_Energy_ev	-0.707
PM7_Electrophilicity_ev	11.769674858557284
OPENEYE_Name	4-[(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)methoxy]benzamidine
SMILES	c1cc(ccc1C(=N)N)OCC2=[N+](C3=CC=CC=N3=C2)C
Canonical_SMILES	NC(=N)c1ccc(cc1)OCc1cn2c(n1C)cccc2
InChI	1/C16H17N4O/c1-19-13(10-20-9-3-2-4-15(19)20)11-21-14-7-5-12(6-8-14)16(17)18/h2-10H,11H2,1H3,(H3,17,18)/q+1/f/h17H,18H2
InChI_3D	1S/C16H17N4O/c1-19-13(10-20-9-3-2-4-15(19)20)11-21-14-7-5-12(6-8-14)16(17)18/h2-10H,11H2,1H3,(H3,17,18)
AuxInfo	1/1/N:15,7,8,9,1,2,3,4,10,11,16,5,13,6,12,14,17,20,19,18,21/E:(5,6)(7,8)(17,18)/F:m/E:(5,6)(7,8)/CRV:19+1,20.5/rA:38nCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;d9;s11;s5;;s13;w14;d10d11s12;s12d13s15;s14;s6s16;s1;s2;s3;s4;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s17;s20;s20;/rC:5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;6.7912,-3.1105,0;5.7859,-1.3695,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;1.736,0,0;3.2858,-.5036,0;7.2912,-3.9765,0;3.0029,1.262,0;4.2858,-.5035,0;6.7913,-4.8425,0;1.736,-1.0071,0;2.6938,.311,0;8.2912,-3.9764,0;5.2858,-.5035,0;5.5418,-3.5468,0;7.7936,-2.2465,0;4.7885,-2.2444,0;7.0422,-.9431,0;-.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;4.2858,-.0035,0;4.2858,-1.0035,0;7.0413,-5.2755,0;8.5412,-3.5434,0;8.5412,-4.4094,0;
Duplicates	CHEMBL102927_m2_s0_p0_t0;CHEMBL1626791_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102927_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102927_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102927_m2_s0_p0_t0.sdf