CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105244_m2_s0_p0_t0 (5439)

Formula C₁₉H₂₄N₅O

MW 338.43

InChIKey BMAWRWIFEHASAB-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 4.47

logP 2.4727

PSA 64.59

MR 104.787

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 239.12949

PM7_Total_Energy_ev -3874.45921

PM7_Electronic_Energy_ev -28818.42424

PM7_Dipole_Debye 30.1114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.861

PM7_LUMO_Energy_ev -5.471

PM7_COSMO_Area_square_ang 394.45

PM7_COSMO_Volue_cubic_ang 421.16

PM7_Electron_Affinity_ev 5.471

PM7_Ionization_Energy_ev 9.861

PM7_Energy_Gap_ev 4.39

PM7_Global_Hardness_ev 2.195

PM7_Global_Softness_ev 0.45558086560364464

PM7_Chemical_Potential_ev -7.666

PM7_Electronigativity_ev 7.666

PM7_Back_Donation_Energy_ev -0.54875

PM7_Electrophilicity_ev 13.38668701594533

OPENEYE_Name ~{N}-[(~{E})-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methyleneamino]pyrrolidine-1-carboxamidine

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

Canonical_SMILES C[n+]1cccc(c1)COc1ccc(cc1)/C=N/NC(=N)N1CCCC1

InChI 1/C19H24N5O/c1-23-10-4-5-17(14-23)15-25-18-8-6-16(7-9-18)13-21-22-19(20)24-11-2-3-12-24/h4-10,13-14H,2-3,11-12,15H2,1H3,(H2,20,22)/q+1/f/h20,22H

InChI_3D 1S/C19H24N5O/c1-23-10-4-5-17(14-23)15-25-18-8-6-16(7-9-18)13-21-22-19(20)24-11-2-3-12-24/h4-10,13-14H,2-3,11-12,15H2,1H3,(H2,20,22)/q+1/b21-13+

AuxInfo 1/1/N:18,14,15,1,4,2,3,5,6,7,16,17,12,8,19,9,10,11,13,20,21,24,22,23,25/E:(2,3)(6,7)(8,9)(11,12)/F:m/E:m/CRV:23+1/rA:49nCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;s9;;;s14;s14;s15;;s10;w13;w12;d7s8s18;s13s16s17;s13s21;s11s19;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;1.727,-3.0166,0;3.462,-3.0192,0;;1.7284,-2.0115,0;3.4634,-2.014,0;-.8675,1.5027,0;.8675,1.5027,0;2.5937,-3.5154,0;.8675,.4975,0;2.5966,-1.505,0;2.5923,-4.5154,0;4.3214,-6.5179,0;3.8146,-9.059,0;4.8161,-9.062,0;3.5109,-8.1063,0;5.1307,-8.1111,0;0,3.0104,0;1.7328,-.0038,0;5.1882,-6.0192,0;3.4576,-5.0167,0;0,2.0104,0;4.32,-7.5179,0;3.4561,-6.0167,0;2.5981,-.505,0;-1.3001,.2469,0;1.2939,-3.2667,0;3.8942,-3.2704,0;0,-.5,0;1.295,-1.7621,0;3.8975,-1.7659,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1589,-4.7648,0;3.8649,-9.5565,0;3.325,-9.1607,0;5.3047,-9.1682,0;4.7619,-9.5591,0;3.0534,-8.308,0;3.2616,-7.6729,0;5.3825,-7.6791,0;5.5865,-8.3167,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.9834,.4289,0;1.4822,-.4364,0;5.1889,-5.5192,0;3.0228,-6.266,0;

Duplicates CHEMBL105244_m2_s0_p0_t0;CHEMBL1626596_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105244_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105244_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105244_m2_s0_p0_t0.sdf

Formula	C₁₉H₂₄N₅O
MW	338.43
InChIKey	BMAWRWIFEHASAB-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	4.47
logP	2.4727
PSA	64.59
MR	104.787
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	239.12949
PM7_Total_Energy_ev	-3874.45921
PM7_Electronic_Energy_ev	-28818.42424
PM7_Dipole_Debye	30.1114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.861
PM7_LUMO_Energy_ev	-5.471
PM7_COSMO_Area_square_ang	394.45
PM7_COSMO_Volue_cubic_ang	421.16
PM7_Electron_Affinity_ev	5.471
PM7_Ionization_Energy_ev	9.861
PM7_Energy_Gap_ev	4.39
PM7_Global_Hardness_ev	2.195
PM7_Global_Softness_ev	0.45558086560364464
PM7_Chemical_Potential_ev	-7.666
PM7_Electronigativity_ev	7.666
PM7_Back_Donation_Energy_ev	-0.54875
PM7_Electrophilicity_ev	13.38668701594533
OPENEYE_Name	~{N}-[(~{E})-[4-[(1-methylpyridin-1-ium-3-yl)methoxy]phenyl]methyleneamino]pyrrolidine-1-carboxamidine
SMILES	c1cc(c[n+](c1)C)COc2ccc(cc2)C=NNC(=N)N3CCCC3
Canonical_SMILES	C[n+]1cccc(c1)COc1ccc(cc1)/C=N/NC(=N)N1CCCC1
InChI	1/C19H24N5O/c1-23-10-4-5-17(14-23)15-25-18-8-6-16(7-9-18)13-21-22-19(20)24-11-2-3-12-24/h4-10,13-14H,2-3,11-12,15H2,1H3,(H2,20,22)/q+1/f/h20,22H
InChI_3D	1S/C19H24N5O/c1-23-10-4-5-17(14-23)15-25-18-8-6-16(7-9-18)13-21-22-19(20)24-11-2-3-12-24/h4-10,13-14H,2-3,11-12,15H2,1H3,(H2,20,22)/q+1/b21-13+
AuxInfo	1/1/N:18,14,15,1,4,2,3,5,6,7,16,17,12,8,19,9,10,11,13,20,21,24,22,23,25/E:(2,3)(6,7)(8,9)(11,12)/F:m/E:m/CRV:23+1/rA:49nCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;s9;;;s14;s14;s15;;s10;w13;w12;d7s8s18;s13s16s17;s13s21;s11s19;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;1.727,-3.0166,0;3.462,-3.0192,0;;1.7284,-2.0115,0;3.4634,-2.014,0;-.8675,1.5027,0;.8675,1.5027,0;2.5937,-3.5154,0;.8675,.4975,0;2.5966,-1.505,0;2.5923,-4.5154,0;4.3214,-6.5179,0;3.8146,-9.059,0;4.8161,-9.062,0;3.5109,-8.1063,0;5.1307,-8.1111,0;0,3.0104,0;1.7328,-.0038,0;5.1882,-6.0192,0;3.4576,-5.0167,0;0,2.0104,0;4.32,-7.5179,0;3.4561,-6.0167,0;2.5981,-.505,0;-1.3001,.2469,0;1.2939,-3.2667,0;3.8942,-3.2704,0;0,-.5,0;1.295,-1.7621,0;3.8975,-1.7659,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1589,-4.7648,0;3.8649,-9.5565,0;3.325,-9.1607,0;5.3047,-9.1682,0;4.7619,-9.5591,0;3.0534,-8.308,0;3.2616,-7.6729,0;5.3825,-7.6791,0;5.5865,-8.3167,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.9834,.4289,0;1.4822,-.4364,0;5.1889,-5.5192,0;3.0228,-6.266,0;
Duplicates	CHEMBL105244_m2_s0_p0_t0;CHEMBL1626596_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105244_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105244_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105244_m2_s0_p0_t0.sdf