CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186563_s0_p7 (2528417)

Formula C₂₆H₄₆Cl₂N₉O₄

MW 619.61

InChIKey AGLJFLDWODLJGU-KQIITYRSNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 87

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.01

logP 1.8414

PSA 249.74

MR 162.666

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 323.54475

PM7_Total_Energy_ev -7184.9781

PM7_Electronic_Energy_ev -75290.24944

PM7_Dipole_Debye 35.64668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.919

PM7_LUMO_Energy_ev -6.686

PM7_COSMO_Area_square_ang 618.88

PM7_COSMO_Volue_cubic_ang 773.96

PM7_Electron_Affinity_ev 6.686

PM7_Ionization_Energy_ev 14.919

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -10.8025

PM7_Electronigativity_ev 10.8025

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 14.173934926515244

OPENEYE_Name [amino-[[(4~{S})-5-amino-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanoyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1cc(c(cc1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+])Cl)Cl

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccc(c(c1)Cl)Cl)CCCC[NH3+]

InChI 1/C26H43Cl2N9O4/c27-17-10-9-16(14-18(17)28)15-22(38)35-20(6-1-3-11-29)24(40)37-21(7-2-4-12-30)25(41)36-19(23(31)39)8-5-13-34-26(32)33/h9-10,14,19-21H,1-8,11-13,15,29-30H2,(H2,31,39)(H,35,38)(H,36,41)(H,37,40)(H4,32,33,34)/p+3/fC26H46Cl2N9O4/h29-30,34-37H,31-33H2/q+3

InChI_3D 1S/C26H44Cl2N9O4/c27-17-10-9-16(14-18(17)28)15-22(38)35-20(6-1-3-11-29)24(40)37-21(7-2-4-12-30)25(41)36-19(23(31)39)8-5-13-34-26(32)33/h9-10,14,19-21,34H,1-8,11-13,15,29-30,32-33H2,(H2,31,39)(H,35,38)(H,36,41)(H,37,40)/p+2/t19-,20-,21-/m0/s1

AuxInfo 1/1/N:14,13,16,15,17,19,18,20,1,2,22,21,23,3,12,4,5,6,24,26,25,7,8,10,9,11,40,41,31,30,28,27,29,35,32,33,34,36,37,39,38/E:(32,33)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s4s7;;;s13;s14;;s13;s14;s17;s15;s16;s17;s8s20;s9s18;s10s19;d11;s8;s11;s21;s22;s7s26;s9s24;s10s25;s11s23;d7;d8;d9;d10;s5;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s27;s30;s31;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;.4544,-7.1981,0;2.4569,-5.4689,0;2.9607,-2.8716,0;-2.5041,-3.3277,0;1.7328,-.0038,0;4.6888,-5.6061,0;5.1925,-3.0088,0;5.5541,-6.1074,0;6.0578,-3.51,0;-.7749,-5.3303,0;3.8235,-5.1049,0;4.3272,-2.5075,0;.0904,-5.8315,0;6.4194,-6.6086,0;6.9231,-4.0113,0;-1.6402,-4.829,0;.9557,-6.3328,0;2.9582,-4.6036,0;3.4619,-2.0063,0;-1.6373,-2.829,0;.9532,-8.0648,0;-3.3694,-2.8265,0;7.2847,-7.1099,0;7.7884,-4.5125,0;2.5966,-1.505,0;1.4569,-5.4675,0;3.4594,-3.7383,0;-2.5055,-4.3277,0;3.4648,-.0063,0;-.5456,-7.1966,0;2.9557,-6.3357,0;1.9607,-2.8701,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;4.4381,-6.0388,0;4.9394,-5.1735,0;5.4432,-2.5761,0;4.9419,-3.4414,0;5.8047,-5.6747,0;5.3034,-6.54,0;6.3085,-3.0774,0;5.8072,-3.9427,0;-.5243,-4.8976,0;-1.0256,-5.7629,0;3.5729,-5.5375,0;4.0741,-4.6722,0;4.0766,-2.9402,0;4.5779,-2.0749,0;-.1603,-6.2642,0;.341,-5.3989,0;6.67,-6.176,0;6.1687,-7.0413,0;7.1738,-3.5786,0;6.6725,-4.4439,0;-1.3896,-4.3963,0;-1.8909,-5.2616,0;1.3883,-6.5834,0;2.5255,-4.353,0;3.7126,-1.5736,0;-1.2047,-3.0796,0;1.4532,-8.0655,0;.7025,-8.4975,0;-3.3687,-2.3265,0;-3.8028,-3.0759,0;7.5353,-6.6772,0;7.034,-7.5425,0;8.0391,-4.0799,0;7.5378,-4.9452,0;2.1633,-1.7544,0;1.2076,-5.0341,0;3.9594,-3.739,0;-2.9389,-4.5771,0;-1.6366,-2.329,0;7.7173,-7.3605,0;8.2211,-4.7632,0;

Duplicates CHEMBL5186563_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186563_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186563_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186563_s0_p7.sdf

Formula	C₂₆H₄₆Cl₂N₉O₄
MW	619.61
InChIKey	AGLJFLDWODLJGU-KQIITYRSNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	87
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.01
logP	1.8414
PSA	249.74
MR	162.666
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	323.54475
PM7_Total_Energy_ev	-7184.9781
PM7_Electronic_Energy_ev	-75290.24944
PM7_Dipole_Debye	35.64668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.919
PM7_LUMO_Energy_ev	-6.686
PM7_COSMO_Area_square_ang	618.88
PM7_COSMO_Volue_cubic_ang	773.96
PM7_Electron_Affinity_ev	6.686
PM7_Ionization_Energy_ev	14.919
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-10.8025
PM7_Electronigativity_ev	10.8025
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	14.173934926515244
OPENEYE_Name	[amino-[[(4~{S})-5-amino-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanoyl]amino]hexanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1cc(c(cc1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+])Cl)Cl
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccc(c(c1)Cl)Cl)CCCC[NH3+]
InChI	1/C26H43Cl2N9O4/c27-17-10-9-16(14-18(17)28)15-22(38)35-20(6-1-3-11-29)24(40)37-21(7-2-4-12-30)25(41)36-19(23(31)39)8-5-13-34-26(32)33/h9-10,14,19-21H,1-8,11-13,15,29-30H2,(H2,31,39)(H,35,38)(H,36,41)(H,37,40)(H4,32,33,34)/p+3/fC26H46Cl2N9O4/h29-30,34-37H,31-33H2/q+3
InChI_3D	1S/C26H44Cl2N9O4/c27-17-10-9-16(14-18(17)28)15-22(38)35-20(6-1-3-11-29)24(40)37-21(7-2-4-12-30)25(41)36-19(23(31)39)8-5-13-34-26(32)33/h9-10,14,19-21,34H,1-8,11-13,15,29-30,32-33H2,(H2,31,39)(H,35,38)(H,36,41)(H,37,40)/p+2/t19-,20-,21-/m0/s1
AuxInfo	1/1/N:14,13,16,15,17,19,18,20,1,2,22,21,23,3,12,4,5,6,24,26,25,7,8,10,9,11,40,41,31,30,28,27,29,35,32,33,34,36,37,39,38/E:(32,33)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s4s7;;;s13;s14;;s13;s14;s17;s15;s16;s17;s8s20;s9s18;s10s19;d11;s8;s11;s21;s22;s7s26;s9s24;s10s25;s11s23;d7;d8;d9;d10;s5;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s27;s30;s31;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;.4544,-7.1981,0;2.4569,-5.4689,0;2.9607,-2.8716,0;-2.5041,-3.3277,0;1.7328,-.0038,0;4.6888,-5.6061,0;5.1925,-3.0088,0;5.5541,-6.1074,0;6.0578,-3.51,0;-.7749,-5.3303,0;3.8235,-5.1049,0;4.3272,-2.5075,0;.0904,-5.8315,0;6.4194,-6.6086,0;6.9231,-4.0113,0;-1.6402,-4.829,0;.9557,-6.3328,0;2.9582,-4.6036,0;3.4619,-2.0063,0;-1.6373,-2.829,0;.9532,-8.0648,0;-3.3694,-2.8265,0;7.2847,-7.1099,0;7.7884,-4.5125,0;2.5966,-1.505,0;1.4569,-5.4675,0;3.4594,-3.7383,0;-2.5055,-4.3277,0;3.4648,-.0063,0;-.5456,-7.1966,0;2.9557,-6.3357,0;1.9607,-2.8701,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;4.4381,-6.0388,0;4.9394,-5.1735,0;5.4432,-2.5761,0;4.9419,-3.4414,0;5.8047,-5.6747,0;5.3034,-6.54,0;6.3085,-3.0774,0;5.8072,-3.9427,0;-.5243,-4.8976,0;-1.0256,-5.7629,0;3.5729,-5.5375,0;4.0741,-4.6722,0;4.0766,-2.9402,0;4.5779,-2.0749,0;-.1603,-6.2642,0;.341,-5.3989,0;6.67,-6.176,0;6.1687,-7.0413,0;7.1738,-3.5786,0;6.6725,-4.4439,0;-1.3896,-4.3963,0;-1.8909,-5.2616,0;1.3883,-6.5834,0;2.5255,-4.353,0;3.7126,-1.5736,0;-1.2047,-3.0796,0;1.4532,-8.0655,0;.7025,-8.4975,0;-3.3687,-2.3265,0;-3.8028,-3.0759,0;7.5353,-6.6772,0;7.034,-7.5425,0;8.0391,-4.0799,0;7.5378,-4.9452,0;2.1633,-1.7544,0;1.2076,-5.0341,0;3.9594,-3.739,0;-2.9389,-4.5771,0;-1.6366,-2.329,0;7.7173,-7.3605,0;8.2211,-4.7632,0;
Duplicates	CHEMBL5186563_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186563_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186563_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186563_s0_p7.sdf