CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111302_m2_p7 (12296)

Formula C₂₅H₃₆N₅O₂

MW 438.59

InChIKey MEOFAFSHVFKVBH-TZGZEVEYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 6

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 2.31

logP 3.7109

PSA 52.49

MR 145.764

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.4862

PM7_Total_Energy_ev -5070.91785

PM7_Electronic_Energy_ev -47051.651

PM7_Dipole_Debye 27.82279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev -3.684

PM7_COSMO_Area_square_ang 473.55

PM7_COSMO_Volue_cubic_ang 556.77

PM7_Electron_Affinity_ev 3.684

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 5.872

PM7_Global_Hardness_ev 2.936

PM7_Global_Softness_ev 0.3405994550408719

PM7_Chemical_Potential_ev -6.62

PM7_Electronigativity_ev 6.62

PM7_Back_Donation_Energy_ev -0.734

PM7_Electrophilicity_ev 7.463283378746594

OPENEYE_Name 4-(2,6-dimethylphenyl)-~{N}-[4-methoxy-3-(4-methylpiperazin-4-ium-1-yl)phenyl]piperazine-1-carboxamide

SMILES c1cc(c(c(c1)C)N2CCN(CC2)C(=O)Nc3ccc(c(c3)N4CC[NH+](CC4)C)OC)C

Canonical_SMILES COc1ccc(cc1N1CC[NH+](CC1)C)NC(=O)N1CCN(CC1)c1c(C)cccc1C

InChI 1/C25H35N5O2/c1-19-6-5-7-20(2)24(19)29-14-16-30(17-15-29)25(31)26-21-8-9-23(32-4)22(18-21)28-12-10-27(3)11-13-28/h5-9,18H,10-17H2,1-4H3,(H,26,31)/p+1/fC25H36N5O2/h26-27H/q+1

InChI_3D 1S/C25H35N5O2/c1-19-6-5-7-20(2)24(19)29-14-16-30(17-15-29)25(31)26-21-8-9-23(32-4)22(18-21)28-12-10-27(3)11-13-28/h5-9,18H,10-17H2,1-4H3,(H,26,31)/p+1

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,5,20,21,16,17,14,15,18,19,6,7,8,11,9,12,10,13,30,29,26,27,28,31,32/E:(1,2)(6,7)(10,11)(12,13)(14,15)(16,17)(19,20)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s6;d7s8;s4d6;s5d9;;;;;;s14;s15;s16;s17;s7;s8;;;s9s16s17;s10s14s15;s13s18s19;s20s21s24;s11s13;d13;s12s25;s1;s2;s3;s4;s5;s6;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;s25;s30;s29;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;.8689,4.5101,0;.8689,5.5153,0;-.8661,4.5101,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.8661,5.5153,0;.8674,-1.4976,0;.0014,4.0126,0;.0014,6.023,0;.8674,2.5126,0;;1.7348,0,0;-1.7338,7.0127,0;-2.5968,5.5078,0;0,1.0051,0;1.7348,1.0051,0;-2.6057,7.5127,0;-3.4687,6.0078,0;-.8676,-1.5079,0;2.6024,-1.5079,0;-4.0777,8.6566,0;.8674,7.523,0;-1.7336,6.0127,0;.8674,-.4976,0;.8674,1.5126,0;-3.4775,7.0127,0;.0014,3.0126,0;1.7334,3.0126,0;.0014,7.023,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;1.3015,4.2595,0;1.3026,5.764,0;-1.2988,4.2595,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-1.2413,6.9265,0;-1.5637,7.4829,0;-2.9167,5.1235,0;-2.2735,5.1263,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.2847,7.8961,0;-2.9268,7.896,0;-3.9617,6.0913,0;-3.6374,5.5371,0;-1.1163,-1.9416,0;-1.3013,-1.2591,0;-.6189,-1.0741,0;2.3537,-1.0741,0;2.8511,-1.9416,0;3.0361,-1.2591,0;-3.608,8.828,0;-4.5474,8.4851,0;-4.2492,9.1262,0;1.1174,7.09,0;.6174,7.956,0;1.3004,7.773,0;-.4316,2.7626,0;-3.9694,6.9235,0;

Duplicates CHEMBL111302_m2_p7;CHEMBL1180017_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111302_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111302_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111302_m2_p7.sdf

Formula	C₂₅H₃₆N₅O₂
MW	438.59
InChIKey	MEOFAFSHVFKVBH-TZGZEVEYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	6
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	2.31
logP	3.7109
PSA	52.49
MR	145.764
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.4862
PM7_Total_Energy_ev	-5070.91785
PM7_Electronic_Energy_ev	-47051.651
PM7_Dipole_Debye	27.82279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	-3.684
PM7_COSMO_Area_square_ang	473.55
PM7_COSMO_Volue_cubic_ang	556.77
PM7_Electron_Affinity_ev	3.684
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	5.872
PM7_Global_Hardness_ev	2.936
PM7_Global_Softness_ev	0.3405994550408719
PM7_Chemical_Potential_ev	-6.62
PM7_Electronigativity_ev	6.62
PM7_Back_Donation_Energy_ev	-0.734
PM7_Electrophilicity_ev	7.463283378746594
OPENEYE_Name	4-(2,6-dimethylphenyl)-~{N}-[4-methoxy-3-(4-methylpiperazin-4-ium-1-yl)phenyl]piperazine-1-carboxamide
SMILES	c1cc(c(c(c1)C)N2CCN(CC2)C(=O)Nc3ccc(c(c3)N4CC[NH+](CC4)C)OC)C
Canonical_SMILES	COc1ccc(cc1N1CC[NH+](CC1)C)NC(=O)N1CCN(CC1)c1c(C)cccc1C
InChI	1/C25H35N5O2/c1-19-6-5-7-20(2)24(19)29-14-16-30(17-15-29)25(31)26-21-8-9-23(32-4)22(18-21)28-12-10-27(3)11-13-28/h5-9,18H,10-17H2,1-4H3,(H,26,31)/p+1/fC25H36N5O2/h26-27H/q+1
InChI_3D	1S/C25H35N5O2/c1-19-6-5-7-20(2)24(19)29-14-16-30(17-15-29)25(31)26-21-8-9-23(32-4)22(18-21)28-12-10-27(3)11-13-28/h5-9,18H,10-17H2,1-4H3,(H,26,31)/p+1
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,5,20,21,16,17,14,15,18,19,6,7,8,11,9,12,10,13,30,29,26,27,28,31,32/E:(1,2)(6,7)(10,11)(12,13)(14,15)(16,17)(19,20)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s6;d7s8;s4d6;s5d9;;;;;;s14;s15;s16;s17;s7;s8;;;s9s16s17;s10s14s15;s13s18s19;s20s21s24;s11s13;d13;s12s25;s1;s2;s3;s4;s5;s6;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;s25;s30;s29;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;.8689,4.5101,0;.8689,5.5153,0;-.8661,4.5101,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.8661,5.5153,0;.8674,-1.4976,0;.0014,4.0126,0;.0014,6.023,0;.8674,2.5126,0;;1.7348,0,0;-1.7338,7.0127,0;-2.5968,5.5078,0;0,1.0051,0;1.7348,1.0051,0;-2.6057,7.5127,0;-3.4687,6.0078,0;-.8676,-1.5079,0;2.6024,-1.5079,0;-4.0777,8.6566,0;.8674,7.523,0;-1.7336,6.0127,0;.8674,-.4976,0;.8674,1.5126,0;-3.4775,7.0127,0;.0014,3.0126,0;1.7334,3.0126,0;.0014,7.023,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;1.3015,4.2595,0;1.3026,5.764,0;-1.2988,4.2595,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-1.2413,6.9265,0;-1.5637,7.4829,0;-2.9167,5.1235,0;-2.2735,5.1263,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.2847,7.8961,0;-2.9268,7.896,0;-3.9617,6.0913,0;-3.6374,5.5371,0;-1.1163,-1.9416,0;-1.3013,-1.2591,0;-.6189,-1.0741,0;2.3537,-1.0741,0;2.8511,-1.9416,0;3.0361,-1.2591,0;-3.608,8.828,0;-4.5474,8.4851,0;-4.2492,9.1262,0;1.1174,7.09,0;.6174,7.956,0;1.3004,7.773,0;-.4316,2.7626,0;-3.9694,6.9235,0;
Duplicates	CHEMBL111302_m2_p7;CHEMBL1180017_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111302_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111302_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111302_m2_p7.sdf