CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186563_s0_p0 (2528416)

Formula C₂₆H₄₃Cl₂N₉O₄

MW 616.59

InChIKey AGLJFLDWODLJGU-YHWOTADTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 84

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.01

logP 4.4614

PSA 244.33

MR 159.188

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.55868

PM7_Total_Energy_ev -7166.74216

PM7_Electronic_Energy_ev -77306.95

PM7_Dipole_Debye 4.8243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 565.7

PM7_COSMO_Volue_cubic_ang 770.82

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 3.049900641424835

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]carbamoyl]pentyl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide

SMILES c1cc(c(cc1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCCN)CCCCN)Cl)Cl

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccc(c(c1)Cl)Cl)CCCCN

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)/f/h32,34-37H,31,33H2

InChI_3D 1S/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)/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/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s4s7;;;s13;s14;;s13;s14;s17;s15;s16;s17;s8s20;s9s18;s10s19;w11;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;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;3.606,4.9576,0;3.9686,2.5911,0;4.8314,.3578,0;-.355,7.0974,0;1.7328,-.0038,0;6.2005,2.4539,0;4.6942,-1.8741,0;6.7017,3.3192,0;5.5595,-2.3753,0;1.3742,5.0948,0;5.6992,1.5886,0;3.8289,-1.3728,0;2.2395,4.5936,0;7.203,4.1845,0;6.4248,-2.8766,0;.5089,5.5961,0;3.1048,4.0923,0;4.8339,2.0898,0;4.3301,-.5075,0;.5118,7.5961,0;4.606,4.9562,0;-1.2203,7.5986,0;7.7042,5.0498,0;7.2901,-3.3778,0;3.4648,-.0063,0;3.9701,3.5911,0;4.3327,1.2245,0;-.3564,6.0974,0;2.5966,-1.505,0;3.1073,5.8244,0;3.1019,2.0923,0;5.8314,.3563,0;-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;5.7678,2.7045,0;6.6331,2.2032,0;4.4436,-2.3067,0;4.9448,-1.4414,0;6.2691,3.5698,0;7.1344,3.0685,0;5.3089,-2.808,0;5.8101,-1.9427,0;1.6248,5.5275,0;1.1235,4.6622,0;5.4486,1.1559,0;6.1319,1.3379,0;3.3962,-1.1222,0;3.5783,-1.8055,0;1.9888,4.1609,0;2.4901,5.0262,0;6.7703,4.4351,0;7.6356,3.9338,0;6.1742,-3.3092,0;6.6754,-2.4439,0;.7595,6.0288,0;.2582,5.1635,0;2.8541,3.6597,0;5.0845,2.5225,0;4.7628,-.7582,0;.9444,7.3455,0;4.8554,4.5228,0;4.8567,5.3888,0;-1.2196,8.0986,0;-1.6537,7.3492,0;7.4549,5.4831,0;8.2042,5.049,0;7.2894,-3.8778,0;7.7235,-3.1285,0;3.4656,.4937,0;4.4034,3.8405,0;3.8327,1.2253,0;-.7898,5.848,0;

Duplicates CHEMBL5186563_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186563_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186563_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186563_s0_p0.sdf

Formula	C₂₆H₄₃Cl₂N₉O₄
MW	616.59
InChIKey	AGLJFLDWODLJGU-YHWOTADTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	84
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.01
logP	4.4614
PSA	244.33
MR	159.188
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.55868
PM7_Total_Energy_ev	-7166.74216
PM7_Electronic_Energy_ev	-77306.95
PM7_Dipole_Debye	4.8243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	565.7
PM7_COSMO_Volue_cubic_ang	770.82
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	3.049900641424835
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]carbamoyl]pentyl]-2-[[2-(3,4-dichlorophenyl)acetyl]amino]hexanamide
SMILES	c1cc(c(cc1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCCN)CCCCN)Cl)Cl
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccc(c(c1)Cl)Cl)CCCCN
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)/f/h32,34-37H,31,33H2
InChI_3D	1S/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)/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/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s4s7;;;s13;s14;;s13;s14;s17;s15;s16;s17;s8s20;s9s18;s10s19;w11;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;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;3.606,4.9576,0;3.9686,2.5911,0;4.8314,.3578,0;-.355,7.0974,0;1.7328,-.0038,0;6.2005,2.4539,0;4.6942,-1.8741,0;6.7017,3.3192,0;5.5595,-2.3753,0;1.3742,5.0948,0;5.6992,1.5886,0;3.8289,-1.3728,0;2.2395,4.5936,0;7.203,4.1845,0;6.4248,-2.8766,0;.5089,5.5961,0;3.1048,4.0923,0;4.8339,2.0898,0;4.3301,-.5075,0;.5118,7.5961,0;4.606,4.9562,0;-1.2203,7.5986,0;7.7042,5.0498,0;7.2901,-3.3778,0;3.4648,-.0063,0;3.9701,3.5911,0;4.3327,1.2245,0;-.3564,6.0974,0;2.5966,-1.505,0;3.1073,5.8244,0;3.1019,2.0923,0;5.8314,.3563,0;-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;5.7678,2.7045,0;6.6331,2.2032,0;4.4436,-2.3067,0;4.9448,-1.4414,0;6.2691,3.5698,0;7.1344,3.0685,0;5.3089,-2.808,0;5.8101,-1.9427,0;1.6248,5.5275,0;1.1235,4.6622,0;5.4486,1.1559,0;6.1319,1.3379,0;3.3962,-1.1222,0;3.5783,-1.8055,0;1.9888,4.1609,0;2.4901,5.0262,0;6.7703,4.4351,0;7.6356,3.9338,0;6.1742,-3.3092,0;6.6754,-2.4439,0;.7595,6.0288,0;.2582,5.1635,0;2.8541,3.6597,0;5.0845,2.5225,0;4.7628,-.7582,0;.9444,7.3455,0;4.8554,4.5228,0;4.8567,5.3888,0;-1.2196,8.0986,0;-1.6537,7.3492,0;7.4549,5.4831,0;8.2042,5.049,0;7.2894,-3.8778,0;7.7235,-3.1285,0;3.4656,.4937,0;4.4034,3.8405,0;3.8327,1.2253,0;-.7898,5.848,0;
Duplicates	CHEMBL5186563_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186563_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186563_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186563_s0_p0.sdf