CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105970_m2_p7 (6245)

Formula C₂₄H₃₄N₅O₂

MW 424.57

InChIKey HLAIDVCQEANJFW-XJELRHSMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 68

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 2.02

logP 3.4025

PSA 52.49

MR 140.798

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.55465

PM7_Total_Energy_ev -4921.12561

PM7_Electronic_Energy_ev -44853.67983

PM7_Dipole_Debye 25.10286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.843

PM7_LUMO_Energy_ev -3.689

PM7_COSMO_Area_square_ang 459.76

PM7_COSMO_Volue_cubic_ang 537.26

PM7_Electron_Affinity_ev 3.689

PM7_Ionization_Energy_ev 9.843

PM7_Energy_Gap_ev 6.154

PM7_Global_Hardness_ev 3.077

PM7_Global_Softness_ev 0.3249918752031199

PM7_Chemical_Potential_ev -6.766

PM7_Electronigativity_ev 6.766

PM7_Back_Donation_Energy_ev -0.76925

PM7_Electrophilicity_ev 7.4388618784530385

OPENEYE_Name ~{N}-[4-methoxy-3-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(o-tolyl)piperazine-1-carboxamide

SMILES c1ccc(c(c1)C)N2CCN(CC2)C(=O)Nc3ccc(c(c3)N4CC[NH+](CC4)C)OC

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

InChI 1/C24H33N5O2/c1-19-6-4-5-7-21(19)27-14-16-29(17-15-27)24(30)25-20-8-9-23(31-3)22(18-20)28-12-10-26(2)11-13-28/h4-9,18H,10-17H2,1-3H3,(H,25,30)/p+1/fC24H34N5O2/h25-26H/q+1

InChI_3D 1S/C24H33N5O2/c1-19-6-4-5-7-21(19)27-14-16-29(17-15-27)24(30)25-20-8-9-23(31-3)22(18-20)28-12-10-26(2)11-13-28/h4-9,18H,10-17H2,1-3H3,(H,25,30)/p+1

AuxInfo 1/1/N:22,23,24,1,2,3,4,5,6,20,21,16,17,14,15,18,19,7,8,11,9,10,12,13,29,28,25,26,27,30,31/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;;;;;;s14;s15;s16;s17;s8;;;s9s14s15;s10s16s17;s13s18s19;s20s21s23;s11s13;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;s29;s28;/rC:.8674,-4.258,0;-.0001,-3.7605,0;1.7349,-3.7605,0;-.0001,-2.7553,0;.8689,4.5101,0;.8689,5.5153,0;-.8661,4.5101,0;1.7349,-2.7553,0;.8674,-2.2476,0;-.8661,5.5153,0;.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;2.6024,-2.2579,0;-4.0777,8.6566,0;.8674,7.523,0;.8674,-.4976,0;-1.7336,6.0127,0;.8674,1.5126,0;-3.4775,7.0127,0;.0014,3.0126,0;1.7334,3.0126,0;.0014,7.023,0;.8674,-4.758,0;-.4328,-4.0111,0;2.1675,-4.0111,0;-.4338,-2.5066,0;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;2.3537,-1.8241,0;2.8511,-2.6916,0;3.0361,-2.0091,0;-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 CHEMBL105970_m2_p7;CHEMBL1179958_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105970_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105970_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105970_m2_p7.sdf

Formula	C₂₄H₃₄N₅O₂
MW	424.57
InChIKey	HLAIDVCQEANJFW-XJELRHSMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	68
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	2.02
logP	3.4025
PSA	52.49
MR	140.798
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.55465
PM7_Total_Energy_ev	-4921.12561
PM7_Electronic_Energy_ev	-44853.67983
PM7_Dipole_Debye	25.10286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.843
PM7_LUMO_Energy_ev	-3.689
PM7_COSMO_Area_square_ang	459.76
PM7_COSMO_Volue_cubic_ang	537.26
PM7_Electron_Affinity_ev	3.689
PM7_Ionization_Energy_ev	9.843
PM7_Energy_Gap_ev	6.154
PM7_Global_Hardness_ev	3.077
PM7_Global_Softness_ev	0.3249918752031199
PM7_Chemical_Potential_ev	-6.766
PM7_Electronigativity_ev	6.766
PM7_Back_Donation_Energy_ev	-0.76925
PM7_Electrophilicity_ev	7.4388618784530385
OPENEYE_Name	~{N}-[4-methoxy-3-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(o-tolyl)piperazine-1-carboxamide
SMILES	c1ccc(c(c1)C)N2CCN(CC2)C(=O)Nc3ccc(c(c3)N4CC[NH+](CC4)C)OC
Canonical_SMILES	COc1ccc(cc1N1CC[NH+](CC1)C)NC(=O)N1CCN(CC1)c1ccccc1C
InChI	1/C24H33N5O2/c1-19-6-4-5-7-21(19)27-14-16-29(17-15-27)24(30)25-20-8-9-23(31-3)22(18-20)28-12-10-26(2)11-13-28/h4-9,18H,10-17H2,1-3H3,(H,25,30)/p+1/fC24H34N5O2/h25-26H/q+1
InChI_3D	1S/C24H33N5O2/c1-19-6-4-5-7-21(19)27-14-16-29(17-15-27)24(30)25-20-8-9-23(31-3)22(18-20)28-12-10-26(2)11-13-28/h4-9,18H,10-17H2,1-3H3,(H,25,30)/p+1
AuxInfo	1/1/N:22,23,24,1,2,3,4,5,6,20,21,16,17,14,15,18,19,7,8,11,9,10,12,13,29,28,25,26,27,30,31/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;;;;;;s14;s15;s16;s17;s8;;;s9s14s15;s10s16s17;s13s18s19;s20s21s23;s11s13;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;s29;s28;/rC:.8674,-4.258,0;-.0001,-3.7605,0;1.7349,-3.7605,0;-.0001,-2.7553,0;.8689,4.5101,0;.8689,5.5153,0;-.8661,4.5101,0;1.7349,-2.7553,0;.8674,-2.2476,0;-.8661,5.5153,0;.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;2.6024,-2.2579,0;-4.0777,8.6566,0;.8674,7.523,0;.8674,-.4976,0;-1.7336,6.0127,0;.8674,1.5126,0;-3.4775,7.0127,0;.0014,3.0126,0;1.7334,3.0126,0;.0014,7.023,0;.8674,-4.758,0;-.4328,-4.0111,0;2.1675,-4.0111,0;-.4338,-2.5066,0;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;2.3537,-1.8241,0;2.8511,-2.6916,0;3.0361,-2.0091,0;-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	CHEMBL105970_m2_p7;CHEMBL1179958_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105970_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105970_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105970_m2_p7.sdf