CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193425_s0_p0 (2535922)

Formula C₂₀H₃₉N₉O₆

MW 501.59

InChIKey YPJXLOWWDRFDSJ-XGZLVGRXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 15

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -4.15

logP -0.0096

PSA 267.64

MR 126.137

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.57194

PM7_Total_Energy_ev -6433.16636

PM7_Electronic_Energy_ev -65676.24593

PM7_Dipole_Debye 3.42923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev 0.269

PM7_COSMO_Area_square_ang 470.76

PM7_COSMO_Volue_cubic_ang 631.38

PM7_Electron_Affinity_ev -0.269

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 9.485

PM7_Global_Hardness_ev 4.7425

PM7_Global_Softness_ev 0.21085925144965736

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.185625

PM7_Electrophilicity_ev 2.1098789931470745

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S},3~{S})-2-acetamido-3-hydroxy-butanoyl]amino]acetyl]amino]-6-amino-~{N}-[(1~{S})-1-carbamoyl-4-guanidino-butyl]hexanamide

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

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

InChI 1/C20H39N9O6/c1-11(30)16(27-12(2)31)19(35)26-10-15(32)28-14(6-3-4-8-21)18(34)29-13(17(22)33)7-5-9-25-20(23)24/h11,13-14,16,30H,3-10,21H2,1-2H3,(H2,22,33)(H,26,35)(H,27,31)(H,28,32)(H,29,34)(H4,23,24,25)/f/h23,25-29H,22,24H2

InChI_3D 1S/C20H39N9O6/c1-11(30)16(27-12(2)31)19(35)26-10-15(32)28-14(6-3-4-8-21)18(34)29-13(17(22)33)7-5-9-25-20(23)24/h11,13-14,16,30H,3-10,21H2,1-2H3,(H2,22,33)(H,26,35)(H,27,31)(H,28,32)(H,29,34)(H4,23,24,25)/t11-,13-,14-,16-/m0/s1

AuxInfo 1/1/N:8,7,10,11,12,13,14,15,16,9,20,1,17,19,2,18,3,5,4,6,24,22,21,23,29,25,26,27,28,35,30,31,32,34,33/E:(23,24)/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s2;;s10;;s10;s12;s11;s12;s3s14;s4;s5s13;s8s18;w6;s3;s6;s15;s4s9;s1s18;s2s19;s5s17;s6s16;d1;d2;d3;d4;d5;s20;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s35;/rC:;1.7321,3.7321,0;5.0981,7.0981,0;.866,1.2321,0;3.5981,5.232,0;9.5981,6.9641,0;-.5,-.866,0;-1.7321,2.7321,0;1.7321,2.7321,0;1.5981,6.232,0;1.5981,7.232,0;7.0981,6.0981,0;1.5981,5.232,0;6.0981,6.0981,0;1.5981,8.232,0;8.0981,6.0981,0;5.0981,6.0981,0;0,1.7321,0;2.5981,5.232,0;-.866,2.2321,0;9.0981,7.8301,0;4.2321,7.5981,0;10.5981,6.9641,0;1.5981,9.232,0;1.7321,1.7321,0;-.5,.866,0;2.5981,4.232,0;4.0981,6.0981,0;9.0981,6.0981,0;1,0,0;.866,4.2321,0;5.9641,7.5981,0;.866,.2321,0;4.0981,4.366,0;-.366,3.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;1.2321,2.7321,0;2.2321,2.7321,0;1.0981,6.232,0;2.0981,6.232,0;1.0981,7.232,0;2.0981,7.232,0;7.0981,6.5981,0;7.0981,5.5981,0;1.5981,4.732,0;1.0981,5.232,0;6.0981,5.5981,0;6.0981,6.5981,0;1.0981,8.232,0;2.0981,8.232,0;8.0981,6.5981,0;8.0981,5.5981,0;5.0981,5.5981,0;.25,2.1651,0;2.5981,5.732,0;-1.116,1.799,0;8.5981,7.8301,0;3.799,7.3481,0;4.2321,8.0981,0;10.8481,7.3971,0;10.8481,6.5311,0;1.1651,9.482,0;2.0311,9.482,0;2.1651,1.4821,0;-1,.866,0;3.0311,3.982,0;3.8481,6.5311,0;9.3481,5.6651,0;-.616,3.5311,0;

Duplicates CHEMBL5193425_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193425_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193425_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193425_s0_p0.sdf

Formula	C₂₀H₃₉N₉O₆
MW	501.59
InChIKey	YPJXLOWWDRFDSJ-XGZLVGRXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	15
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-4.15
logP	-0.0096
PSA	267.64
MR	126.137
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.57194
PM7_Total_Energy_ev	-6433.16636
PM7_Electronic_Energy_ev	-65676.24593
PM7_Dipole_Debye	3.42923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	0.269
PM7_COSMO_Area_square_ang	470.76
PM7_COSMO_Volue_cubic_ang	631.38
PM7_Electron_Affinity_ev	-0.269
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	9.485
PM7_Global_Hardness_ev	4.7425
PM7_Global_Softness_ev	0.21085925144965736
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.185625
PM7_Electrophilicity_ev	2.1098789931470745
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S},3~{S})-2-acetamido-3-hydroxy-butanoyl]amino]acetyl]amino]-6-amino-~{N}-[(1~{S})-1-carbamoyl-4-guanidino-butyl]hexanamide
SMILES	C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCCNC(=N)N)CCCCN)C(C)O
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](O)C)NC(=O)C
InChI	1/C20H39N9O6/c1-11(30)16(27-12(2)31)19(35)26-10-15(32)28-14(6-3-4-8-21)18(34)29-13(17(22)33)7-5-9-25-20(23)24/h11,13-14,16,30H,3-10,21H2,1-2H3,(H2,22,33)(H,26,35)(H,27,31)(H,28,32)(H,29,34)(H4,23,24,25)/f/h23,25-29H,22,24H2
InChI_3D	1S/C20H39N9O6/c1-11(30)16(27-12(2)31)19(35)26-10-15(32)28-14(6-3-4-8-21)18(34)29-13(17(22)33)7-5-9-25-20(23)24/h11,13-14,16,30H,3-10,21H2,1-2H3,(H2,22,33)(H,26,35)(H,27,31)(H,28,32)(H,29,34)(H4,23,24,25)/t11-,13-,14-,16-/m0/s1
AuxInfo	1/1/N:8,7,10,11,12,13,14,15,16,9,20,1,17,19,2,18,3,5,4,6,24,22,21,23,29,25,26,27,28,35,30,31,32,34,33/E:(23,24)/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;s2;;s10;;s10;s12;s11;s12;s3s14;s4;s5s13;s8s18;w6;s3;s6;s15;s4s9;s1s18;s2s19;s5s17;s6s16;d1;d2;d3;d4;d5;s20;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s35;/rC:;1.7321,3.7321,0;5.0981,7.0981,0;.866,1.2321,0;3.5981,5.232,0;9.5981,6.9641,0;-.5,-.866,0;-1.7321,2.7321,0;1.7321,2.7321,0;1.5981,6.232,0;1.5981,7.232,0;7.0981,6.0981,0;1.5981,5.232,0;6.0981,6.0981,0;1.5981,8.232,0;8.0981,6.0981,0;5.0981,6.0981,0;0,1.7321,0;2.5981,5.232,0;-.866,2.2321,0;9.0981,7.8301,0;4.2321,7.5981,0;10.5981,6.9641,0;1.5981,9.232,0;1.7321,1.7321,0;-.5,.866,0;2.5981,4.232,0;4.0981,6.0981,0;9.0981,6.0981,0;1,0,0;.866,4.2321,0;5.9641,7.5981,0;.866,.2321,0;4.0981,4.366,0;-.366,3.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;1.2321,2.7321,0;2.2321,2.7321,0;1.0981,6.232,0;2.0981,6.232,0;1.0981,7.232,0;2.0981,7.232,0;7.0981,6.5981,0;7.0981,5.5981,0;1.5981,4.732,0;1.0981,5.232,0;6.0981,5.5981,0;6.0981,6.5981,0;1.0981,8.232,0;2.0981,8.232,0;8.0981,6.5981,0;8.0981,5.5981,0;5.0981,5.5981,0;.25,2.1651,0;2.5981,5.732,0;-1.116,1.799,0;8.5981,7.8301,0;3.799,7.3481,0;4.2321,8.0981,0;10.8481,7.3971,0;10.8481,6.5311,0;1.1651,9.482,0;2.0311,9.482,0;2.1651,1.4821,0;-1,.866,0;3.0311,3.982,0;3.8481,6.5311,0;9.3481,5.6651,0;-.616,3.5311,0;
Duplicates	CHEMBL5193425_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193425_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193425_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193425_s0_p0.sdf