CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108722_m2_p0 (9342)

Formula C₂₄H₃₃N₅O₃

MW 439.56

InChIKey STYJMJOOLDPYHP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.8885

PSA 60.52

MR 141.362

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.31547

PM7_Total_Energy_ev -5208.6292

PM7_Electronic_Energy_ev -46136.3634

PM7_Dipole_Debye 2.23406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.019

PM7_LUMO_Energy_ev 0.201

PM7_COSMO_Area_square_ang 467.77

PM7_COSMO_Volue_cubic_ang 537.52

PM7_Electron_Affinity_ev -0.201

PM7_Ionization_Energy_ev 8.019

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -3.909

PM7_Electronigativity_ev 3.909

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 1.8589149635036497

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

SMILES c1cc(cc(c1)OC)N2CCN(CC2)C(=O)Nc3ccc(c(c3)N4CCN(CC4)C)OC

Canonical_SMILES COc1ccc(cc1N1CCN(CC1)C)NC(=O)N1CCN(CC1)c1cccc(c1)OC

InChI 1/C24H33N5O3/c1-26-9-11-28(12-10-26)22-17-19(7-8-23(22)32-3)25-24(30)29-15-13-27(14-16-29)20-5-4-6-21(18-20)31-2/h4-8,17-18H,9-16H2,1-3H3,(H,25,30)/f/h25H

InChI_3D 1S/C24H33N5O3/c1-26-9-11-28(12-10-26)22-17-19(7-8-23(22)32-3)25-24(30)29-15-13-27(14-16-29)20-5-4-6-21(18-20)31-2/h4-8,17-18H,9-16H2,1-3H3,(H,25,30)

AuxInfo 1/1/N:22,23,24,1,2,4,3,5,20,21,16,17,14,15,18,19,6,7,10,8,11,9,12,13,29,28,25,26,27,30,31,32/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d7;s6;s3d6;d4s7;s5d9;;;;;;s14;s15;s16;s17;;;;s8s14s15;s9s16s17;s13s18s19;s20s21s22;s10s13;d13;s11s23;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;/rC:-.0023,-2.9989,0;.0021,-1.9989,0;-.8661,4.5101,0;.8675,-3.5028,0;-.8661,5.5153,0;.8689,4.5101,0;1.7372,-2.0015,0;.8674,-1.4976,0;.8689,5.5153,0;.0014,4.0126,0;1.7417,-3.0066,0;.0014,6.023,0;.8674,2.5126,0;;1.7348,0,0;1.7366,7.0127,0;2.5995,5.5078,0;0,1.0051,0;1.7348,1.0051,0;2.6085,7.5127,0;3.4714,6.0078,0;4.3477,7.5101,0;2.6055,-4.5079,0;-.8646,7.523,0;.8674,-.4976,0;1.7364,6.0127,0;.8674,1.5126,0;3.4802,7.0127,0;.0014,3.0126,0;1.7334,3.0126,0;2.607,-3.5079,0;.0014,7.023,0;-.436,-3.2476,0;-.4306,-1.7482,0;-1.2988,4.2595,0;.8653,-4.0028,0;-1.2999,5.764,0;1.3015,4.2595,0;2.1698,-1.7508,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.2441,6.9265,0;1.5665,7.4829,0;2.9194,5.1235,0;2.2763,5.1263,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2875,7.8961,0;2.9295,7.896,0;3.9644,6.0913,0;3.6402,5.5371,0;4.099,7.9439,0;4.5964,7.0764,0;4.7815,7.7589,0;2.1055,-4.5071,0;3.1055,-4.5086,0;2.6048,-5.0079,0;-1.1146,7.09,0;-.6146,7.956,0;-1.2977,7.773,0;-.4316,2.7626,0;

Duplicates CHEMBL108722_m2_p0;CHEMBL1179986_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108722_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108722_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108722_m2_p0.sdf

Formula	C₂₄H₃₃N₅O₃
MW	439.56
InChIKey	STYJMJOOLDPYHP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.8885
PSA	60.52
MR	141.362
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.31547
PM7_Total_Energy_ev	-5208.6292
PM7_Electronic_Energy_ev	-46136.3634
PM7_Dipole_Debye	2.23406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.019
PM7_LUMO_Energy_ev	0.201
PM7_COSMO_Area_square_ang	467.77
PM7_COSMO_Volue_cubic_ang	537.52
PM7_Electron_Affinity_ev	-0.201
PM7_Ionization_Energy_ev	8.019
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-3.909
PM7_Electronigativity_ev	3.909
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	1.8589149635036497
OPENEYE_Name	~{N}-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide
SMILES	c1cc(cc(c1)OC)N2CCN(CC2)C(=O)Nc3ccc(c(c3)N4CCN(CC4)C)OC
Canonical_SMILES	COc1ccc(cc1N1CCN(CC1)C)NC(=O)N1CCN(CC1)c1cccc(c1)OC
InChI	1/C24H33N5O3/c1-26-9-11-28(12-10-26)22-17-19(7-8-23(22)32-3)25-24(30)29-15-13-27(14-16-29)20-5-4-6-21(18-20)31-2/h4-8,17-18H,9-16H2,1-3H3,(H,25,30)/f/h25H
InChI_3D	1S/C24H33N5O3/c1-26-9-11-28(12-10-26)22-17-19(7-8-23(22)32-3)25-24(30)29-15-13-27(14-16-29)20-5-4-6-21(18-20)31-2/h4-8,17-18H,9-16H2,1-3H3,(H,25,30)
AuxInfo	1/1/N:22,23,24,1,2,4,3,5,20,21,16,17,14,15,18,19,6,7,10,8,11,9,12,13,29,28,25,26,27,30,31,32/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d7;s6;s3d6;d4s7;s5d9;;;;;;s14;s15;s16;s17;;;;s8s14s15;s9s16s17;s13s18s19;s20s21s22;s10s13;d13;s11s23;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;/rC:-.0023,-2.9989,0;.0021,-1.9989,0;-.8661,4.5101,0;.8675,-3.5028,0;-.8661,5.5153,0;.8689,4.5101,0;1.7372,-2.0015,0;.8674,-1.4976,0;.8689,5.5153,0;.0014,4.0126,0;1.7417,-3.0066,0;.0014,6.023,0;.8674,2.5126,0;;1.7348,0,0;1.7366,7.0127,0;2.5995,5.5078,0;0,1.0051,0;1.7348,1.0051,0;2.6085,7.5127,0;3.4714,6.0078,0;4.3477,7.5101,0;2.6055,-4.5079,0;-.8646,7.523,0;.8674,-.4976,0;1.7364,6.0127,0;.8674,1.5126,0;3.4802,7.0127,0;.0014,3.0126,0;1.7334,3.0126,0;2.607,-3.5079,0;.0014,7.023,0;-.436,-3.2476,0;-.4306,-1.7482,0;-1.2988,4.2595,0;.8653,-4.0028,0;-1.2999,5.764,0;1.3015,4.2595,0;2.1698,-1.7508,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.2441,6.9265,0;1.5665,7.4829,0;2.9194,5.1235,0;2.2763,5.1263,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2875,7.8961,0;2.9295,7.896,0;3.9644,6.0913,0;3.6402,5.5371,0;4.099,7.9439,0;4.5964,7.0764,0;4.7815,7.7589,0;2.1055,-4.5071,0;3.1055,-4.5086,0;2.6048,-5.0079,0;-1.1146,7.09,0;-.6146,7.956,0;-1.2977,7.773,0;-.4316,2.7626,0;
Duplicates	CHEMBL108722_m2_p0;CHEMBL1179986_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108722_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108722_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108722_m2_p0.sdf