CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110601_m2_p7 (11460)

Formula C₂₅H₃₆N₅O₂

MW 438.59

InChIKey WFOIZGHWYARGOF-UYHAIWFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.8091

PSA 52.49

MR 145.216

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.47783

PM7_Total_Energy_ev -5070.75036

PM7_Electronic_Energy_ev -46507.34569

PM7_Dipole_Debye 28.92825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.931

PM7_LUMO_Energy_ev -3.668

PM7_COSMO_Area_square_ang 477.19

PM7_COSMO_Volue_cubic_ang 561.89

PM7_Electron_Affinity_ev 3.668

PM7_Ionization_Energy_ev 9.931

PM7_Energy_Gap_ev 6.263

PM7_Global_Hardness_ev 3.1315

PM7_Global_Softness_ev 0.3193357815743254

PM7_Chemical_Potential_ev -6.7995

PM7_Electronigativity_ev 6.7995

PM7_Back_Donation_Energy_ev -0.782875

PM7_Electrophilicity_ev 7.381957568258024

OPENEYE_Name 2-[4-methoxy-3-(4-methylpiperazin-4-ium-1-yl)anilino]-1-[4-(o-tolyl)piperazin-1-yl]ethanone

SMILES c1ccc(c(c1)C)N2CCN(CC2)C(=O)CNc3ccc(c(c3)N4CC[NH+](CC4)C)OC

Canonical_SMILES COc1ccc(cc1N1CC[NH+](CC1)C)NCC(=O)N1CCN(CC1)c1ccccc1C

InChI 1/C25H35N5O2/c1-20-6-4-5-7-22(20)28-14-16-30(17-15-28)25(31)19-26-21-8-9-24(32-3)23(18-21)29-12-10-27(2)11-13-29/h4-9,18,26H,10-17,19H2,1-3H3/p+1/fC25H36N5O2/h27H/q+1

InChI_3D 1S/C25H35N5O2/c1-20-6-4-5-7-22(20)28-14-16-30(17-15-28)25(31)19-26-21-8-9-24(32-3)23(18-21)29-12-10-27(2)11-13-29/h4-9,18,26H,10-17,19H2,1-3H3/p+1

AuxInfo 1/1/N:22,23,24,1,2,3,4,5,6,20,21,16,17,14,15,18,19,7,25,8,11,9,10,12,13,30,29,26,27,28,31,32/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;;;;;;s14;s15;s16;s17;s8;;;s13;s9s14s15;s10s16s17;s13s18s19;s20s21s23;s11s25;d13;s12s24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s29;/rC:.8674,-4.258,0;-.0001,-3.7605,0;1.7349,-3.7605,0;-.0001,-2.7553,0;.0028,5.0101,0;.0028,6.0153,0;-1.7322,5.0101,0;1.7349,-2.7553,0;.8674,-2.2476,0;-1.7322,6.0153,0;-.8647,4.5126,0;-.8647,6.523,0;.8674,2.5126,0;;1.7348,0,0;-3.4628,6.0078,0;-2.5998,7.5127,0;0,1.0051,0;1.7348,1.0051,0;-4.3347,6.5078,0;-3.4718,8.0127,0;2.6024,-2.2579,0;-6.0654,7.2004,0;.0014,8.023,0;.0014,3.0126,0;.8674,-.4976,0;-2.5996,6.5127,0;.8674,1.5126,0;-4.3435,7.5127,0;-.8647,3.5126,0;1.7334,3.0126,0;-.8647,7.523,0;.8674,-4.758,0;-.4328,-4.0111,0;2.1675,-4.0111,0;-.4338,-2.5066,0;.4355,4.7595,0;.4366,6.264,0;-2.1648,4.7595,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-3.1396,5.6263,0;-3.7827,5.6235,0;-2.4298,7.9829,0;-2.1073,7.4265,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.5034,6.0371,0;-4.8277,6.5913,0;-3.7928,8.396,0;-3.1508,8.3961,0;2.3537,-1.8241,0;2.8511,-2.6916,0;3.0361,-2.0091,0;-5.9762,6.7084,0;-6.1546,7.6924,0;-6.5574,7.1112,0;.2514,7.59,0;-.2486,8.456,0;.4344,8.273,0;.2514,3.4456,0;-.2486,2.5796,0;-1.2977,3.2626,0;-4.515,7.9824,0;

Duplicates CHEMBL110601_m2_p7;CHEMBL1180011_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110601_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110601_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110601_m2_p7.sdf

Formula	C₂₅H₃₆N₅O₂
MW	438.59
InChIKey	WFOIZGHWYARGOF-UYHAIWFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.8091
PSA	52.49
MR	145.216
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.47783
PM7_Total_Energy_ev	-5070.75036
PM7_Electronic_Energy_ev	-46507.34569
PM7_Dipole_Debye	28.92825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.931
PM7_LUMO_Energy_ev	-3.668
PM7_COSMO_Area_square_ang	477.19
PM7_COSMO_Volue_cubic_ang	561.89
PM7_Electron_Affinity_ev	3.668
PM7_Ionization_Energy_ev	9.931
PM7_Energy_Gap_ev	6.263
PM7_Global_Hardness_ev	3.1315
PM7_Global_Softness_ev	0.3193357815743254
PM7_Chemical_Potential_ev	-6.7995
PM7_Electronigativity_ev	6.7995
PM7_Back_Donation_Energy_ev	-0.782875
PM7_Electrophilicity_ev	7.381957568258024
OPENEYE_Name	2-[4-methoxy-3-(4-methylpiperazin-4-ium-1-yl)anilino]-1-[4-(o-tolyl)piperazin-1-yl]ethanone
SMILES	c1ccc(c(c1)C)N2CCN(CC2)C(=O)CNc3ccc(c(c3)N4CC[NH+](CC4)C)OC
Canonical_SMILES	COc1ccc(cc1N1CC[NH+](CC1)C)NCC(=O)N1CCN(CC1)c1ccccc1C
InChI	1/C25H35N5O2/c1-20-6-4-5-7-22(20)28-14-16-30(17-15-28)25(31)19-26-21-8-9-24(32-3)23(18-21)29-12-10-27(2)11-13-29/h4-9,18,26H,10-17,19H2,1-3H3/p+1/fC25H36N5O2/h27H/q+1
InChI_3D	1S/C25H35N5O2/c1-20-6-4-5-7-22(20)28-14-16-30(17-15-28)25(31)19-26-21-8-9-24(32-3)23(18-21)29-12-10-27(2)11-13-29/h4-9,18,26H,10-17,19H2,1-3H3/p+1
AuxInfo	1/1/N:22,23,24,1,2,3,4,5,6,20,21,16,17,14,15,18,19,7,25,8,11,9,10,12,13,30,29,26,27,28,31,32/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;;;;;;s14;s15;s16;s17;s8;;;s13;s9s14s15;s10s16s17;s13s18s19;s20s21s23;s11s25;d13;s12s24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s29;/rC:.8674,-4.258,0;-.0001,-3.7605,0;1.7349,-3.7605,0;-.0001,-2.7553,0;.0028,5.0101,0;.0028,6.0153,0;-1.7322,5.0101,0;1.7349,-2.7553,0;.8674,-2.2476,0;-1.7322,6.0153,0;-.8647,4.5126,0;-.8647,6.523,0;.8674,2.5126,0;;1.7348,0,0;-3.4628,6.0078,0;-2.5998,7.5127,0;0,1.0051,0;1.7348,1.0051,0;-4.3347,6.5078,0;-3.4718,8.0127,0;2.6024,-2.2579,0;-6.0654,7.2004,0;.0014,8.023,0;.0014,3.0126,0;.8674,-.4976,0;-2.5996,6.5127,0;.8674,1.5126,0;-4.3435,7.5127,0;-.8647,3.5126,0;1.7334,3.0126,0;-.8647,7.523,0;.8674,-4.758,0;-.4328,-4.0111,0;2.1675,-4.0111,0;-.4338,-2.5066,0;.4355,4.7595,0;.4366,6.264,0;-2.1648,4.7595,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-3.1396,5.6263,0;-3.7827,5.6235,0;-2.4298,7.9829,0;-2.1073,7.4265,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.5034,6.0371,0;-4.8277,6.5913,0;-3.7928,8.396,0;-3.1508,8.3961,0;2.3537,-1.8241,0;2.8511,-2.6916,0;3.0361,-2.0091,0;-5.9762,6.7084,0;-6.1546,7.6924,0;-6.5574,7.1112,0;.2514,7.59,0;-.2486,8.456,0;.4344,8.273,0;.2514,3.4456,0;-.2486,2.5796,0;-1.2977,3.2626,0;-4.515,7.9824,0;
Duplicates	CHEMBL110601_m2_p7;CHEMBL1180011_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110601_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110601_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110601_m2_p7.sdf