CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105700_m2_s0_p0_t0 (5915)

Formula C₁₉H₂₄N₅O

MW 338.43

InChIKey RJNGIMSPQCKLQH-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 2.4727

PSA 64.59

MR 104.787

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 239.58137

PM7_Total_Energy_ev -3874.42028

PM7_Electronic_Energy_ev -29200.36916

PM7_Dipole_Debye 27.04731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.963

PM7_LUMO_Energy_ev -5.392

PM7_COSMO_Area_square_ang 388.2

PM7_COSMO_Volue_cubic_ang 419.34

PM7_Electron_Affinity_ev 5.392

PM7_Ionization_Energy_ev 9.963

PM7_Energy_Gap_ev 4.571

PM7_Global_Hardness_ev 2.2855

PM7_Global_Softness_ev 0.4375410194705754

PM7_Chemical_Potential_ev -7.6775

PM7_Electronigativity_ev 7.6775

PM7_Back_Donation_Energy_ev -0.571375

PM7_Electrophilicity_ev 12.895210293152482

OPENEYE_Name ~{N}-[(~{E})-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]pyrrolidine-1-carboxamidine

SMILES c1cc[n+](c(c1)COc2ccc(cc2)C=NNC(=N)N3CCCC3)C

Canonical_SMILES N=C(N1CCCC1)N/N=C/c1ccc(cc1)OCc1cccc[n+]1C

InChI 1/C19H24N5O/c1-23-11-3-2-6-17(23)15-25-18-9-7-16(8-10-18)14-21-22-19(20)24-12-4-5-13-24/h2-3,6-11,14H,4-5,12-13,15H2,1H3,(H2,20,22)/q+1/f/h20,22H

InChI_3D 1S/C19H24N5O/c1-23-11-3-2-6-17(23)15-25-18-9-7-16(8-10-18)14-21-22-19(20)24-12-4-5-13-24/h2-3,6-11,14H,4-5,12-13,15H2,1H3,(H2,20,22)/q+1/b21-14+

AuxInfo 1/1/N:18,1,2,14,15,7,3,4,5,6,8,16,17,12,19,9,11,10,13,20,21,24,22,23,25/E:(4,5)(7,8)(9,10)(12,13)/F:m/E:m/CRV:23+1/rA:49nCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;;;s14;s14;s15;;s11;w13;w12;d8s11s18;s13s16s17;s13s21;s10s19;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s24;/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;10.6139,-.7379,0;11.1185,.1271,0;9.6373,-.5231,0;10.4535,.8761,0;0,3.0104,0;1.735,2.0001,0;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;11.0696,-.9437,0;10.4564,-1.2125,0;11.4553,.4967,0;11.5215,-.1689,0;9.5825,-1.0201,0;9.1373,-.5216,0;10.2059,1.3104,0;10.8598,1.1674,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.4863,2.4339,0;1.9837,1.5664,0;8.2399,2.2258,0;7.8002,-.023,0;

Duplicates CHEMBL105700_m2_s0_p0_t0;CHEMBL1626870_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105700_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105700_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105700_m2_s0_p0_t0.sdf

Formula	C₁₉H₂₄N₅O
MW	338.43
InChIKey	RJNGIMSPQCKLQH-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	2.4727
PSA	64.59
MR	104.787
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	239.58137
PM7_Total_Energy_ev	-3874.42028
PM7_Electronic_Energy_ev	-29200.36916
PM7_Dipole_Debye	27.04731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.963
PM7_LUMO_Energy_ev	-5.392
PM7_COSMO_Area_square_ang	388.2
PM7_COSMO_Volue_cubic_ang	419.34
PM7_Electron_Affinity_ev	5.392
PM7_Ionization_Energy_ev	9.963
PM7_Energy_Gap_ev	4.571
PM7_Global_Hardness_ev	2.2855
PM7_Global_Softness_ev	0.4375410194705754
PM7_Chemical_Potential_ev	-7.6775
PM7_Electronigativity_ev	7.6775
PM7_Back_Donation_Energy_ev	-0.571375
PM7_Electrophilicity_ev	12.895210293152482
OPENEYE_Name	~{N}-[(~{E})-[4-[(1-methylpyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]pyrrolidine-1-carboxamidine
SMILES	c1cc[n+](c(c1)COc2ccc(cc2)C=NNC(=N)N3CCCC3)C
Canonical_SMILES	N=C(N1CCCC1)N/N=C/c1ccc(cc1)OCc1cccc[n+]1C
InChI	1/C19H24N5O/c1-23-11-3-2-6-17(23)15-25-18-9-7-16(8-10-18)14-21-22-19(20)24-12-4-5-13-24/h2-3,6-11,14H,4-5,12-13,15H2,1H3,(H2,20,22)/q+1/f/h20,22H
InChI_3D	1S/C19H24N5O/c1-23-11-3-2-6-17(23)15-25-18-9-7-16(8-10-18)14-21-22-19(20)24-12-4-5-13-24/h2-3,6-11,14H,4-5,12-13,15H2,1H3,(H2,20,22)/q+1/b21-14+
AuxInfo	1/1/N:18,1,2,14,15,7,3,4,5,6,8,16,17,12,19,9,11,10,13,20,21,24,22,23,25/E:(4,5)(7,8)(9,10)(12,13)/F:m/E:m/CRV:23+1/rA:49nCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;;;s14;s14;s15;;s11;w13;w12;d8s11s18;s13s16s17;s13s21;s10s19;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s24;/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;10.6139,-.7379,0;11.1185,.1271,0;9.6373,-.5231,0;10.4535,.8761,0;0,3.0104,0;1.735,2.0001,0;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;11.0696,-.9437,0;10.4564,-1.2125,0;11.4553,.4967,0;11.5215,-.1689,0;9.5825,-1.0201,0;9.1373,-.5216,0;10.2059,1.3104,0;10.8598,1.1674,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.4863,2.4339,0;1.9837,1.5664,0;8.2399,2.2258,0;7.8002,-.023,0;
Duplicates	CHEMBL105700_m2_s0_p0_t0;CHEMBL1626870_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105700_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105700_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105700_m2_s0_p0_t0.sdf