CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104645_m2_s0_p0_t0 (4827)

Formula C₁₇H₁₉N₆O₂

MW 339.38

InChIKey KDMWXSYRFBKYRX-FMKOGKGQNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 2.8565

PSA 99.07

MR 95.4166

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 274.58995

PM7_Total_Energy_ev -4040.13422

PM7_Electronic_Energy_ev -28840.17525

PM7_Dipole_Debye 25.04731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.28

PM7_LUMO_Energy_ev -5.287

PM7_COSMO_Area_square_ang 373.45

PM7_COSMO_Volue_cubic_ang 402.99

PM7_Electron_Affinity_ev 5.287

PM7_Ionization_Energy_ev 10.28

PM7_Energy_Gap_ev 4.993

PM7_Global_Hardness_ev 2.4965

PM7_Global_Softness_ev 0.4005607850991388

PM7_Chemical_Potential_ev -7.7835

PM7_Electronigativity_ev 7.7835

PM7_Back_Donation_Energy_ev -0.624125

PM7_Electrophilicity_ev 12.133561436010414

OPENEYE_Name 1-hydroxy-3-[(~{E})-[4-[(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]guanidine

SMILES c1cc(ccc1C=NNC(=N)NO)OCC2=[N+](C3=CC=CC=N3=C2)C

Canonical_SMILES ONC(=N)N/N=C/c1ccc(cc1)OCc1cn2c(n1C)cccc2

InChI 1/C17H19N6O2/c1-22-14(11-23-9-3-2-4-16(22)23)12-25-15-7-5-13(6-8-15)10-19-20-17(18)21-24/h2-11,24H,12H2,1H3,(H3,18,20,21)/q+1/f/h18,20-21H

InChI_3D 1S/C17H19N6O2/c1-22-14(11-23-9-3-2-4-16(22)23)12-25-15-7-5-13(6-8-15)10-19-20-17(18)21-24/h2-11,24H,12H2,1H3,(H3,18,20,21)/b19-10+

AuxInfo 1/1/N:16,7,8,9,1,2,3,4,10,14,11,17,5,13,6,12,15,18,19,22,23,21,20,24,25/E:(5,6)(7,8)/F:m/E:m/CRV:22+1,23.5/rA:44nCCCCCCCCCCCCCCCCCNNNN+NNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;d9;s11;s5;;;s13;w15;w14;d10d11s12;s12d13s16;s15s19;s15;s23;s6s17;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s16;s17;s17;s18;s22;s23;s24;/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;9.7913,-4.8424,0;3.0029,1.262,0;4.2858,-.5035,0;10.2912,-3.9763,0;8.2912,-3.9764,0;1.736,-1.0071,0;2.6938,.311,0;8.7913,-4.8424,0;10.2913,-5.7084,0;11.2913,-5.7083,0;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;7.0412,-4.4095,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;4.2858,-.0035,0;4.2858,-1.0035,0;10.0412,-3.5433,0;8.5413,-5.2754,0;10.0413,-6.1414,0;11.5413,-6.1413,0;

Duplicates CHEMBL104645_m2_s0_p0_t0;CHEMBL1626577_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104645_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104645_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104645_m2_s0_p0_t0.sdf

Formula	C₁₇H₁₉N₆O₂
MW	339.38
InChIKey	KDMWXSYRFBKYRX-FMKOGKGQNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	2.8565
PSA	99.07
MR	95.4166
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	274.58995
PM7_Total_Energy_ev	-4040.13422
PM7_Electronic_Energy_ev	-28840.17525
PM7_Dipole_Debye	25.04731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.28
PM7_LUMO_Energy_ev	-5.287
PM7_COSMO_Area_square_ang	373.45
PM7_COSMO_Volue_cubic_ang	402.99
PM7_Electron_Affinity_ev	5.287
PM7_Ionization_Energy_ev	10.28
PM7_Energy_Gap_ev	4.993
PM7_Global_Hardness_ev	2.4965
PM7_Global_Softness_ev	0.4005607850991388
PM7_Chemical_Potential_ev	-7.7835
PM7_Electronigativity_ev	7.7835
PM7_Back_Donation_Energy_ev	-0.624125
PM7_Electrophilicity_ev	12.133561436010414
OPENEYE_Name	1-hydroxy-3-[(~{E})-[4-[(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1C=NNC(=N)NO)OCC2=[N+](C3=CC=CC=N3=C2)C
Canonical_SMILES	ONC(=N)N/N=C/c1ccc(cc1)OCc1cn2c(n1C)cccc2
InChI	1/C17H19N6O2/c1-22-14(11-23-9-3-2-4-16(22)23)12-25-15-7-5-13(6-8-15)10-19-20-17(18)21-24/h2-11,24H,12H2,1H3,(H3,18,20,21)/q+1/f/h18,20-21H
InChI_3D	1S/C17H19N6O2/c1-22-14(11-23-9-3-2-4-16(22)23)12-25-15-7-5-13(6-8-15)10-19-20-17(18)21-24/h2-11,24H,12H2,1H3,(H3,18,20,21)/b19-10+
AuxInfo	1/1/N:16,7,8,9,1,2,3,4,10,14,11,17,5,13,6,12,15,18,19,22,23,21,20,24,25/E:(5,6)(7,8)/F:m/E:m/CRV:22+1,23.5/rA:44nCCCCCCCCCCCCCCCCCNNNN+NNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;d9;s11;s5;;;s13;w15;w14;d10d11s12;s12d13s16;s15s19;s15;s23;s6s17;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s16;s17;s17;s18;s22;s23;s24;/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;9.7913,-4.8424,0;3.0029,1.262,0;4.2858,-.5035,0;10.2912,-3.9763,0;8.2912,-3.9764,0;1.736,-1.0071,0;2.6938,.311,0;8.7913,-4.8424,0;10.2913,-5.7084,0;11.2913,-5.7083,0;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;7.0412,-4.4095,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;4.2858,-.0035,0;4.2858,-1.0035,0;10.0412,-3.5433,0;8.5413,-5.2754,0;10.0413,-6.1414,0;11.5413,-6.1413,0;
Duplicates	CHEMBL104645_m2_s0_p0_t0;CHEMBL1626577_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104645_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104645_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104645_m2_s0_p0_t0.sdf