CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189717_s0_p0 (2531828)

Formula C₂₅H₄₄N₁₀O₄

MW 548.69

InChIKey XQEPYGNMONXPQL-SYAKJFBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 83

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -2.42

logP 2.5496

PSA 257.22

MR 146.963

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.89259

PM7_Total_Energy_ev -6709.49296

PM7_Electronic_Energy_ev -71506.12741

PM7_Dipole_Debye 4.30966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 535.17

PM7_COSMO_Volue_cubic_ang 717.27

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.375

PM7_Global_Hardness_ev 4.1875

PM7_Global_Softness_ev 0.23880597014925373

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.046875

PM7_Electrophilicity_ev 2.68666176119403

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

SMILES c1cnccc1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCCN)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccncc1)CCCCN

InChI 1/C25H44N10O4/c26-11-3-1-6-19(33-21(36)16-17-9-14-31-15-10-17)23(38)35-20(7-2-4-12-27)24(39)34-18(22(28)37)8-5-13-32-25(29)30/h9-10,14-15,18-20H,1-8,11-13,16,26-27H2,(H2,28,37)(H,33,36)(H,34,39)(H,35,38)(H4,29,30,32)/f/h29,32-35H,28,30H2

InChI_3D 1S/C25H44N10O4/c26-11-3-1-6-19(33-21(36)16-17-9-14-31-15-10-17)23(38)35-20(7-2-4-12-27)24(39)34-18(22(28)37)8-5-13-32-25(29)30/h9-10,14-15,18-20H,1-8,11-13,16,26-27H2,(H2,28,37)(H,33,36)(H,34,39)(H,35,38)(H4,29,30,32)/t18-,19-,20-/m0/s1

AuxInfo 1/1/N:13,12,15,14,16,18,17,19,1,2,21,20,22,3,4,11,5,23,25,24,6,7,9,8,10,31,30,28,27,29,26,35,32,33,34,36,37,39,38/E:(9,10)(14,15)(29,30)/F:m/E:(9,10)(14,15)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;;s5s6;;;s12;s13;;s12;s13;s16;s14;s15;s16;s7s19;s8s17;s9s18;s3d4;w10;s7;s10;s20;s21;s6s25;s8s23;s9s24;s10s22;d6;d7;d8;d9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;1.866,-8.5,0;0,-7,0;.866,-4.5,0;-1,-12,0;0,-1,0;-2,-6,0;2.866,-3.5,0;-3,-6,0;3.866,-3.5,0;-.134,-9.5,0;-1,-6,0;1.866,-3.5,0;-.134,-8.5,0;-4,-6,0;4.866,-3.5,0;-.134,-10.5,0;.866,-8.5,0;0,-6,0;.866,-3.5,0;0,2.0104,0;-1.866,-11.5,0;2.366,-9.366,0;-1,-13,0;-5,-6,0;5.866,-3.5,0;.866,-2.5,0;.866,-7.5,0;0,-5,0;-.134,-11.5,0;-.866,-2.5,0;2.366,-7.634,0;-.866,-7.5,0;1.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-2,-5.5,0;-2,-6.5,0;2.866,-3,0;2.866,-4,0;-3,-6.5,0;-3,-5.5,0;3.866,-4,0;3.866,-3,0;-.634,-9.5,0;.366,-9.5,0;-1,-5.5,0;-1,-6.5,0;1.866,-3,0;1.866,-4,0;-.134,-8,0;-.634,-8.5,0;-4,-6.5,0;-4,-5.5,0;4.866,-4,0;4.866,-3,0;-.634,-10.5,0;.366,-10.5,0;.866,-9,0;.5,-6,0;.366,-3.5,0;-1.866,-11,0;2.866,-9.366,0;2.116,-9.799,0;-1.433,-13.25,0;-.567,-13.25,0;-5.25,-6.433,0;-5.25,-5.567,0;6.116,-3.933,0;6.116,-3.067,0;1.299,-2.25,0;1.299,-7.25,0;-.433,-4.75,0;.299,-11.75,0;

Duplicates CHEMBL5189717_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189717_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189717_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189717_s0_p0.sdf

Formula	C₂₅H₄₄N₁₀O₄
MW	548.69
InChIKey	XQEPYGNMONXPQL-SYAKJFBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	83
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-2.42
logP	2.5496
PSA	257.22
MR	146.963
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.89259
PM7_Total_Energy_ev	-6709.49296
PM7_Electronic_Energy_ev	-71506.12741
PM7_Dipole_Debye	4.30966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	535.17
PM7_COSMO_Volue_cubic_ang	717.27
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.375
PM7_Global_Hardness_ev	4.1875
PM7_Global_Softness_ev	0.23880597014925373
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.046875
PM7_Electrophilicity_ev	2.68666176119403
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]carbamoyl]pentyl]-2-[[2-(4-pyridyl)acetyl]amino]hexanamide
SMILES	c1cnccc1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccncc1)CCCCN
InChI	1/C25H44N10O4/c26-11-3-1-6-19(33-21(36)16-17-9-14-31-15-10-17)23(38)35-20(7-2-4-12-27)24(39)34-18(22(28)37)8-5-13-32-25(29)30/h9-10,14-15,18-20H,1-8,11-13,16,26-27H2,(H2,28,37)(H,33,36)(H,34,39)(H,35,38)(H4,29,30,32)/f/h29,32-35H,28,30H2
InChI_3D	1S/C25H44N10O4/c26-11-3-1-6-19(33-21(36)16-17-9-14-31-15-10-17)23(38)35-20(7-2-4-12-27)24(39)34-18(22(28)37)8-5-13-32-25(29)30/h9-10,14-15,18-20H,1-8,11-13,16,26-27H2,(H2,28,37)(H,33,36)(H,34,39)(H,35,38)(H4,29,30,32)/t18-,19-,20-/m0/s1
AuxInfo	1/1/N:13,12,15,14,16,18,17,19,1,2,21,20,22,3,4,11,5,23,25,24,6,7,9,8,10,31,30,28,27,29,26,35,32,33,34,36,37,39,38/E:(9,10)(14,15)(29,30)/F:m/E:(9,10)(14,15)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;;;s5s6;;;s12;s13;;s12;s13;s16;s14;s15;s16;s7s19;s8s17;s9s18;s3d4;w10;s7;s10;s20;s21;s6s25;s8s23;s9s24;s10s22;d6;d7;d8;d9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;1.866,-8.5,0;0,-7,0;.866,-4.5,0;-1,-12,0;0,-1,0;-2,-6,0;2.866,-3.5,0;-3,-6,0;3.866,-3.5,0;-.134,-9.5,0;-1,-6,0;1.866,-3.5,0;-.134,-8.5,0;-4,-6,0;4.866,-3.5,0;-.134,-10.5,0;.866,-8.5,0;0,-6,0;.866,-3.5,0;0,2.0104,0;-1.866,-11.5,0;2.366,-9.366,0;-1,-13,0;-5,-6,0;5.866,-3.5,0;.866,-2.5,0;.866,-7.5,0;0,-5,0;-.134,-11.5,0;-.866,-2.5,0;2.366,-7.634,0;-.866,-7.5,0;1.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-2,-5.5,0;-2,-6.5,0;2.866,-3,0;2.866,-4,0;-3,-6.5,0;-3,-5.5,0;3.866,-4,0;3.866,-3,0;-.634,-9.5,0;.366,-9.5,0;-1,-5.5,0;-1,-6.5,0;1.866,-3,0;1.866,-4,0;-.134,-8,0;-.634,-8.5,0;-4,-6.5,0;-4,-5.5,0;4.866,-4,0;4.866,-3,0;-.634,-10.5,0;.366,-10.5,0;.866,-9,0;.5,-6,0;.366,-3.5,0;-1.866,-11,0;2.866,-9.366,0;2.116,-9.799,0;-1.433,-13.25,0;-.567,-13.25,0;-5.25,-6.433,0;-5.25,-5.567,0;6.116,-3.933,0;6.116,-3.067,0;1.299,-2.25,0;1.299,-7.25,0;-.433,-4.75,0;.299,-11.75,0;
Duplicates	CHEMBL5189717_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189717_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189717_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189717_s0_p0.sdf