CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106807_m2_p7 (7219)

Formula C₂₄H₃₂ClN₄O₂

MW 444

InChIKey BBJVEASJHDPHCO-NGAIGNKXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.3478

PSA 40.46

MR 140.921

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.86335

PM7_Total_Energy_ev -4974.37713

PM7_Electronic_Energy_ev -44073.47511

PM7_Dipole_Debye 28.18365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.99

PM7_LUMO_Energy_ev -4.045

PM7_COSMO_Area_square_ang 466.1

PM7_COSMO_Volue_cubic_ang 548.78

PM7_Electron_Affinity_ev 4.045

PM7_Ionization_Energy_ev 9.99

PM7_Energy_Gap_ev 5.945

PM7_Global_Hardness_ev 2.9725

PM7_Global_Softness_ev 0.33641715727502103

PM7_Chemical_Potential_ev -7.0175

PM7_Electronigativity_ev 7.0175

PM7_Back_Donation_Energy_ev -0.743125

PM7_Electrophilicity_ev 8.283482968881414

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

SMILES c1ccc(c(c1)C)N2CCN(CC2)C(=O)COc3ccc(c(c3)N4CC[NH+](CC4)C)Cl

Canonical_SMILES C[NH+]1CCN(CC1)c1cc(OCC(=O)N2CCN(CC2)c2ccccc2C)ccc1Cl

InChI 1/C24H31ClN4O2/c1-19-5-3-4-6-22(19)27-13-15-29(16-14-27)24(30)18-31-20-7-8-21(25)23(17-20)28-11-9-26(2)10-12-28/h3-8,17H,9-16,18H2,1-2H3/p+1/fC24H32ClN4O2/h26H/q+1

InChI_3D 1S/C24H31ClN4O2/c1-19-5-3-4-6-22(19)27-13-15-29(16-14-27)24(30)18-31-20-7-8-21(25)23(17-20)28-11-9-26(2)10-12-28/h3-8,17H,9-16,18H2,1-2H3/p+1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,20,21,16,17,14,15,18,19,7,24,8,11,12,9,10,13,31,28,25,26,27,29,30/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;;;;;;s14;s15;s16;s17;s8;;s13;s9s14s15;s10s16s17;s13s18s19;s20s21s23;d13;s11s24;s12;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;s28;/rC:.8674,-4.258,0;-.0001,-3.7605,0;1.7349,-3.7605,0;-.0001,-2.7553,0;1.732,5.0101,0;1.732,6.0153,0;3.467,5.0101,0;1.7349,-2.7553,0;.8674,-2.2476,0;3.467,6.0153,0;2.5995,4.5126,0;2.5995,6.523,0;.8674,2.5126,0;;1.7348,0,0;5.1976,6.0078,0;4.3346,7.5127,0;0,1.0051,0;1.7348,1.0051,0;6.0695,6.5078,0;5.2066,8.0127,0;2.6024,-2.2579,0;7.8002,7.2004,0;1.7334,3.0126,0;.8674,-.4976,0;4.3344,6.5127,0;.8674,1.5126,0;6.0783,7.5127,0;.0014,3.0126,0;2.5995,3.5126,0;2.5995,7.523,0;.8674,-4.758,0;-.4328,-4.0111,0;2.1675,-4.0111,0;-.4338,-2.5066,0;1.2993,4.7595,0;1.2982,6.264,0;3.8996,4.7595,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.8744,5.6263,0;5.5175,5.6235,0;4.1646,7.9829,0;3.8421,7.4265,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.2382,6.0371,0;6.5625,6.5913,0;5.5276,8.396,0;4.8856,8.3961,0;2.3537,-1.8241,0;2.8511,-2.6916,0;3.0361,-2.0091,0;7.711,6.7084,0;7.8894,7.6924,0;8.2922,7.1112,0;1.9834,2.5796,0;1.4834,3.4456,0;6.2498,7.9824,0;

Duplicates CHEMBL106807_m2_p7;CHEMBL1179968_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106807_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106807_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106807_m2_p7.sdf

Formula	C₂₄H₃₂ClN₄O₂
MW	444
InChIKey	BBJVEASJHDPHCO-NGAIGNKXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.3478
PSA	40.46
MR	140.921
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.86335
PM7_Total_Energy_ev	-4974.37713
PM7_Electronic_Energy_ev	-44073.47511
PM7_Dipole_Debye	28.18365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.99
PM7_LUMO_Energy_ev	-4.045
PM7_COSMO_Area_square_ang	466.1
PM7_COSMO_Volue_cubic_ang	548.78
PM7_Electron_Affinity_ev	4.045
PM7_Ionization_Energy_ev	9.99
PM7_Energy_Gap_ev	5.945
PM7_Global_Hardness_ev	2.9725
PM7_Global_Softness_ev	0.33641715727502103
PM7_Chemical_Potential_ev	-7.0175
PM7_Electronigativity_ev	7.0175
PM7_Back_Donation_Energy_ev	-0.743125
PM7_Electrophilicity_ev	8.283482968881414
OPENEYE_Name	2-[4-chloro-3-(4-methylpiperazin-4-ium-1-yl)phenoxy]-1-[4-(o-tolyl)piperazin-1-yl]ethanone
SMILES	c1ccc(c(c1)C)N2CCN(CC2)C(=O)COc3ccc(c(c3)N4CC[NH+](CC4)C)Cl
Canonical_SMILES	C[NH+]1CCN(CC1)c1cc(OCC(=O)N2CCN(CC2)c2ccccc2C)ccc1Cl
InChI	1/C24H31ClN4O2/c1-19-5-3-4-6-22(19)27-13-15-29(16-14-27)24(30)18-31-20-7-8-21(25)23(17-20)28-11-9-26(2)10-12-28/h3-8,17H,9-16,18H2,1-2H3/p+1/fC24H32ClN4O2/h26H/q+1
InChI_3D	1S/C24H31ClN4O2/c1-19-5-3-4-6-22(19)27-13-15-29(16-14-27)24(30)18-31-20-7-8-21(25)23(17-20)28-11-9-26(2)10-12-28/h3-8,17H,9-16,18H2,1-2H3/p+1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,20,21,16,17,14,15,18,19,7,24,8,11,12,9,10,13,31,28,25,26,27,29,30/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;;;;;;s14;s15;s16;s17;s8;;s13;s9s14s15;s10s16s17;s13s18s19;s20s21s23;d13;s11s24;s12;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;s28;/rC:.8674,-4.258,0;-.0001,-3.7605,0;1.7349,-3.7605,0;-.0001,-2.7553,0;1.732,5.0101,0;1.732,6.0153,0;3.467,5.0101,0;1.7349,-2.7553,0;.8674,-2.2476,0;3.467,6.0153,0;2.5995,4.5126,0;2.5995,6.523,0;.8674,2.5126,0;;1.7348,0,0;5.1976,6.0078,0;4.3346,7.5127,0;0,1.0051,0;1.7348,1.0051,0;6.0695,6.5078,0;5.2066,8.0127,0;2.6024,-2.2579,0;7.8002,7.2004,0;1.7334,3.0126,0;.8674,-.4976,0;4.3344,6.5127,0;.8674,1.5126,0;6.0783,7.5127,0;.0014,3.0126,0;2.5995,3.5126,0;2.5995,7.523,0;.8674,-4.758,0;-.4328,-4.0111,0;2.1675,-4.0111,0;-.4338,-2.5066,0;1.2993,4.7595,0;1.2982,6.264,0;3.8996,4.7595,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.8744,5.6263,0;5.5175,5.6235,0;4.1646,7.9829,0;3.8421,7.4265,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.2382,6.0371,0;6.5625,6.5913,0;5.5276,8.396,0;4.8856,8.3961,0;2.3537,-1.8241,0;2.8511,-2.6916,0;3.0361,-2.0091,0;7.711,6.7084,0;7.8894,7.6924,0;8.2922,7.1112,0;1.9834,2.5796,0;1.4834,3.4456,0;6.2498,7.9824,0;
Duplicates	CHEMBL106807_m2_p7;CHEMBL1179968_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106807_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106807_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106807_m2_p7.sdf