CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105431_m2_s0_p0_t0 (5638)

Formula C₁₇H₂₂N₅O

MW 312.39

InChIKey VGDMHWKZWKOYHF-SMPXVDCQNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 2.4394

PSA 73.38

MR 93.2781

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 230.56643

PM7_Total_Energy_ev -3601.99782

PM7_Electronic_Energy_ev -25765.35115

PM7_Dipole_Debye 24.71252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.341

PM7_LUMO_Energy_ev -5.412

PM7_COSMO_Area_square_ang 367.51

PM7_COSMO_Volue_cubic_ang 390.47

PM7_Electron_Affinity_ev 5.412

PM7_Ionization_Energy_ev 10.341

PM7_Energy_Gap_ev 4.929

PM7_Global_Hardness_ev 2.4645

PM7_Global_Softness_ev 0.4057618178129438

PM7_Chemical_Potential_ev -7.8765

PM7_Electronigativity_ev 7.8765

PM7_Back_Donation_Energy_ev -0.616125

PM7_Electrophilicity_ev 12.586579884357882

OPENEYE_Name 1-ethyl-3-[(~{E})-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]guanidine

SMILES c1cc[n+](c(c1)COc2ccc(cc2)C=NNC(=N)NCC)C

Canonical_SMILES CCNC(=N)N/N=C/c1ccc(cc1)OCc1cccc[n+]1C

InChI 1/C17H22N5O/c1-3-19-17(18)21-20-12-14-7-9-16(10-8-14)23-13-15-6-4-5-11-22(15)2/h4-12H,3,13H2,1-2H3,(H3,18,19,21)/q+1/f/h18-19,21H

InChI_3D 1S/C17H22N5O/c1-3-19-17(18)21-20-12-14-7-9-16(10-8-14)23-13-15-6-4-5-11-22(15)2/h4-12H,3,13H2,1-2H3,(H3,18,19,21)/q+1/b20-12+

AuxInfo 1/1/N:14,15,17,1,2,7,3,4,5,6,8,12,16,9,11,10,13,18,21,19,22,20,23/E:(7,8)(9,10)/F:m/E:m/CRV:22+1/rA:45nCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;;;;s11;s14;w13;w12;d8s11s15;s13s17;s13s19;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;-.8675,.4975,0;4.339,.4847,0;5.211,1.9847,0;3.47,.9899,0;4.3419,2.4899,0;.8675,.4975,0;-.8675,1.5027,0;5.2051,.9847,0;3.467,1.995,0;.8675,1.5027,0;6.0697,.4821,0;8.6692,.9745,0;9.5279,-1.5281,0;0,3.0104,0;1.735,2.0001,0;9.5308,-.5281,0;8.6722,1.9745,0;6.9372,.9796,0;0,2.0104,0;9.5338,.4719,0;7.8017,.477,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;4.3383,-.0153,0;5.6451,2.2328,0;3.037,.7399,0;4.3449,2.9899,0;1.3001,.2469,0;-1.3012,1.7514,0;6.0682,-.0179,0;9.0279,-1.5266,0;10.0279,-1.5295,0;9.5264,-2.0281,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.4863,2.4339,0;1.9837,1.5664,0;10.0308,-.5295,0;9.0308,-.5266,0;8.2399,2.2258,0;9.9675,.7206,0;7.8002,-.023,0;

Duplicates CHEMBL105431_m2_s0_p0_t0;CHEMBL1626871_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105431_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105431_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105431_m2_s0_p0_t0.sdf

Formula	C₁₇H₂₂N₅O
MW	312.39
InChIKey	VGDMHWKZWKOYHF-SMPXVDCQNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	2.4394
PSA	73.38
MR	93.2781
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	230.56643
PM7_Total_Energy_ev	-3601.99782
PM7_Electronic_Energy_ev	-25765.35115
PM7_Dipole_Debye	24.71252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.341
PM7_LUMO_Energy_ev	-5.412
PM7_COSMO_Area_square_ang	367.51
PM7_COSMO_Volue_cubic_ang	390.47
PM7_Electron_Affinity_ev	5.412
PM7_Ionization_Energy_ev	10.341
PM7_Energy_Gap_ev	4.929
PM7_Global_Hardness_ev	2.4645
PM7_Global_Softness_ev	0.4057618178129438
PM7_Chemical_Potential_ev	-7.8765
PM7_Electronigativity_ev	7.8765
PM7_Back_Donation_Energy_ev	-0.616125
PM7_Electrophilicity_ev	12.586579884357882
OPENEYE_Name	1-ethyl-3-[(~{E})-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]guanidine
SMILES	c1cc[n+](c(c1)COc2ccc(cc2)C=NNC(=N)NCC)C
Canonical_SMILES	CCNC(=N)N/N=C/c1ccc(cc1)OCc1cccc[n+]1C
InChI	1/C17H22N5O/c1-3-19-17(18)21-20-12-14-7-9-16(10-8-14)23-13-15-6-4-5-11-22(15)2/h4-12H,3,13H2,1-2H3,(H3,18,19,21)/q+1/f/h18-19,21H
InChI_3D	1S/C17H22N5O/c1-3-19-17(18)21-20-12-14-7-9-16(10-8-14)23-13-15-6-4-5-11-22(15)2/h4-12H,3,13H2,1-2H3,(H3,18,19,21)/q+1/b20-12+
AuxInfo	1/1/N:14,15,17,1,2,7,3,4,5,6,8,12,16,9,11,10,13,18,21,19,22,20,23/E:(7,8)(9,10)/F:m/E:m/CRV:22+1/rA:45nCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;;;;s11;s14;w13;w12;d8s11s15;s13s17;s13s19;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;-.8675,.4975,0;4.339,.4847,0;5.211,1.9847,0;3.47,.9899,0;4.3419,2.4899,0;.8675,.4975,0;-.8675,1.5027,0;5.2051,.9847,0;3.467,1.995,0;.8675,1.5027,0;6.0697,.4821,0;8.6692,.9745,0;9.5279,-1.5281,0;0,3.0104,0;1.735,2.0001,0;9.5308,-.5281,0;8.6722,1.9745,0;6.9372,.9796,0;0,2.0104,0;9.5338,.4719,0;7.8017,.477,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;4.3383,-.0153,0;5.6451,2.2328,0;3.037,.7399,0;4.3449,2.9899,0;1.3001,.2469,0;-1.3012,1.7514,0;6.0682,-.0179,0;9.0279,-1.5266,0;10.0279,-1.5295,0;9.5264,-2.0281,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.4863,2.4339,0;1.9837,1.5664,0;10.0308,-.5295,0;9.0308,-.5266,0;8.2399,2.2258,0;9.9675,.7206,0;7.8002,-.023,0;
Duplicates	CHEMBL105431_m2_s0_p0_t0;CHEMBL1626871_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105431_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105431_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105431_m2_s0_p0_t0.sdf