CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112294_p0 (13462)

Formula C₂₅H₄₉N₉O₆

MW 571.72

InChIKey VKIUOJVRHAWFDB-MTKWMRTHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 15

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.53

logP 1.6511

PSA 270.14

MR 150.172

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.40132

PM7_Total_Energy_ev -7182.99273

PM7_Electronic_Energy_ev -76482.69032

PM7_Dipole_Debye 8.89442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev 0.891

PM7_COSMO_Area_square_ang 571.31

PM7_COSMO_Volue_cubic_ang 754.39

PM7_Electron_Affinity_ev -0.891

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 9.83

PM7_Global_Hardness_ev 4.915

PM7_Global_Softness_ev 0.2034587995930824

PM7_Chemical_Potential_ev -4.024

PM7_Electronigativity_ev 4.024

PM7_Back_Donation_Energy_ev -1.22875

PM7_Electrophilicity_ev 1.647261037639878

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]butanoyl]amino]-~{N}-[(1~{S})-1-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide

SMILES C(=O)(C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC)NC(=O)C(CO)N)N

Canonical_SMILES CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCN=C(N)N)CC(C)C)CC(C)C)NC(=O)[C@H](CO)N

InChI 1/C25H49N9O6/c1-6-16(31-21(37)15(26)12-35)22(38)33-19(11-14(4)5)24(40)34-18(10-13(2)3)23(39)32-17(20(27)36)8-7-9-30-25(28)29/h13-19,35H,6-12,26H2,1-5H3,(H2,27,36)(H,31,37)(H,32,39)(H,33,38)(H,34,40)(H4,28,29,30)/f/h31-34H,27-29H2

InChI_3D 1S/C25H49N9O6/c1-6-16(31-21(37)15(26)12-35)22(38)33-19(11-14(4)5)24(40)34-18(10-13(2)3)23(39)32-17(20(27)36)8-7-9-30-25(28)29/h13-19,35H,6-12,26H2,1-5H3,(H2,27,36)(H,31,37)(H,32,39)(H,33,38)(H,34,40)(H4,28,29,30)/t15-,16-,17-,18-,19-/m0/s1

AuxInfo 1/1/N:7,8,9,10,11,12,13,14,17,15,16,18,24,25,23,20,19,21,22,1,5,2,3,4,6,30,27,28,29,26,32,31,33,34,40,35,39,36,37,38/E:(2,3)(4,5)(28,29)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;;s13;;;s13;;s1s14;s2s12;s3s15;s4s16;s5s18;s8s9s15;s10s11s16;d6s17;s1;s6;s6;s23;s3s19;s5s20;s2s22;s4s21;d1;d2;d3;d4;d5;s18;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s40;/rC:;-6.2321,-1.866,0;-2.2321,-.866,0;-3.7321,-1,0;-8.0981,-.366,0;3.8301,-2.366,0;-7.2321,-3.866,0;-3.2321,-3.866,0;-2.2321,-4.866,0;-5.7321,1,0;-4.7321,2,0;-7.2321,-2.866,0;1.2321,-1.866,0;.366,-1.366,0;-2.2321,-2.866,0;-4.7321,0,0;2.0981,-2.366,0;-9.0981,.634,0;-.5,-.866,0;-7.2321,-1.866,0;-2.2321,-1.866,0;-4.7321,-1,0;-8.0981,.634,0;-2.2321,-3.866,0;-4.7321,1,0;2.9641,-2.866,0;-.5,.866,0;3.8301,-1.366,0;4.6962,-2.866,0;-8.0981,1.634,0;-1.366,-.366,0;-7.2321,-.866,0;-5.7321,-1,0;-3.2321,-1.866,0;1,0,0;-5.7321,-2.7321,0;-3.0981,-.366,0;-3.2321,-.134,0;-8.9641,-.866,0;-10.0981,.634,0;-6.7321,-3.866,0;-7.7321,-3.866,0;-7.2321,-4.366,0;-3.2321,-3.366,0;-3.2321,-4.366,0;-3.7321,-3.866,0;-1.7321,-4.866,0;-2.7321,-4.866,0;-2.2321,-5.366,0;-5.7321,1.5,0;-5.7321,.5,0;-6.2321,1,0;-5.2321,2,0;-4.2321,2,0;-4.7321,2.5,0;-6.7321,-2.866,0;-7.7321,-2.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;-1.7321,-2.866,0;-2.7321,-2.866,0;-5.2321,0,0;-4.2321,0,0;2.3481,-1.933,0;1.8481,-2.799,0;-9.0981,.134,0;-9.0981,1.134,0;-.75,-1.299,0;-7.7321,-1.866,0;-1.7321,-1.866,0;-4.7321,-1.5,0;-7.5981,.634,0;-1.7321,-3.866,0;-4.2321,1,0;-.25,1.299,0;-1,.866,0;3.3971,-1.116,0;4.2631,-1.116,0;4.6962,-3.366,0;5.1292,-2.616,0;-7.6651,1.884,0;-8.5311,1.884,0;-1.366,.134,0;-6.799,-.616,0;-5.9821,-.567,0;-3.4821,-2.299,0;-10.3481,.201,0;

Duplicates CHEMBL112294_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112294_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112294_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112294_p0.sdf

Formula	C₂₅H₄₉N₉O₆
MW	571.72
InChIKey	VKIUOJVRHAWFDB-MTKWMRTHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	15
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.53
logP	1.6511
PSA	270.14
MR	150.172
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.40132
PM7_Total_Energy_ev	-7182.99273
PM7_Electronic_Energy_ev	-76482.69032
PM7_Dipole_Debye	8.89442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	0.891
PM7_COSMO_Area_square_ang	571.31
PM7_COSMO_Volue_cubic_ang	754.39
PM7_Electron_Affinity_ev	-0.891
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	9.83
PM7_Global_Hardness_ev	4.915
PM7_Global_Softness_ev	0.2034587995930824
PM7_Chemical_Potential_ev	-4.024
PM7_Electronigativity_ev	4.024
PM7_Back_Donation_Energy_ev	-1.22875
PM7_Electrophilicity_ev	1.647261037639878
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-hydroxy-propanoyl]amino]butanoyl]amino]-~{N}-[(1~{S})-1-[[(1~{S})-1-carbamoyl-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide
SMILES	C(=O)(C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC)NC(=O)C(CO)N)N
Canonical_SMILES	CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCN=C(N)N)CC(C)C)CC(C)C)NC(=O)[C@H](CO)N
InChI	1/C25H49N9O6/c1-6-16(31-21(37)15(26)12-35)22(38)33-19(11-14(4)5)24(40)34-18(10-13(2)3)23(39)32-17(20(27)36)8-7-9-30-25(28)29/h13-19,35H,6-12,26H2,1-5H3,(H2,27,36)(H,31,37)(H,32,39)(H,33,38)(H,34,40)(H4,28,29,30)/f/h31-34H,27-29H2
InChI_3D	1S/C25H49N9O6/c1-6-16(31-21(37)15(26)12-35)22(38)33-19(11-14(4)5)24(40)34-18(10-13(2)3)23(39)32-17(20(27)36)8-7-9-30-25(28)29/h13-19,35H,6-12,26H2,1-5H3,(H2,27,36)(H,31,37)(H,32,39)(H,33,38)(H,34,40)(H4,28,29,30)/t15-,16-,17-,18-,19-/m0/s1
AuxInfo	1/1/N:7,8,9,10,11,12,13,14,17,15,16,18,24,25,23,20,19,21,22,1,5,2,3,4,6,30,27,28,29,26,32,31,33,34,40,35,39,36,37,38/E:(2,3)(4,5)(28,29)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s7;;s13;;;s13;;s1s14;s2s12;s3s15;s4s16;s5s18;s8s9s15;s10s11s16;d6s17;s1;s6;s6;s23;s3s19;s5s20;s2s22;s4s21;d1;d2;d3;d4;d5;s18;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s40;/rC:;-6.2321,-1.866,0;-2.2321,-.866,0;-3.7321,-1,0;-8.0981,-.366,0;3.8301,-2.366,0;-7.2321,-3.866,0;-3.2321,-3.866,0;-2.2321,-4.866,0;-5.7321,1,0;-4.7321,2,0;-7.2321,-2.866,0;1.2321,-1.866,0;.366,-1.366,0;-2.2321,-2.866,0;-4.7321,0,0;2.0981,-2.366,0;-9.0981,.634,0;-.5,-.866,0;-7.2321,-1.866,0;-2.2321,-1.866,0;-4.7321,-1,0;-8.0981,.634,0;-2.2321,-3.866,0;-4.7321,1,0;2.9641,-2.866,0;-.5,.866,0;3.8301,-1.366,0;4.6962,-2.866,0;-8.0981,1.634,0;-1.366,-.366,0;-7.2321,-.866,0;-5.7321,-1,0;-3.2321,-1.866,0;1,0,0;-5.7321,-2.7321,0;-3.0981,-.366,0;-3.2321,-.134,0;-8.9641,-.866,0;-10.0981,.634,0;-6.7321,-3.866,0;-7.7321,-3.866,0;-7.2321,-4.366,0;-3.2321,-3.366,0;-3.2321,-4.366,0;-3.7321,-3.866,0;-1.7321,-4.866,0;-2.7321,-4.866,0;-2.2321,-5.366,0;-5.7321,1.5,0;-5.7321,.5,0;-6.2321,1,0;-5.2321,2,0;-4.2321,2,0;-4.7321,2.5,0;-6.7321,-2.866,0;-7.7321,-2.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;-1.7321,-2.866,0;-2.7321,-2.866,0;-5.2321,0,0;-4.2321,0,0;2.3481,-1.933,0;1.8481,-2.799,0;-9.0981,.134,0;-9.0981,1.134,0;-.75,-1.299,0;-7.7321,-1.866,0;-1.7321,-1.866,0;-4.7321,-1.5,0;-7.5981,.634,0;-1.7321,-3.866,0;-4.2321,1,0;-.25,1.299,0;-1,.866,0;3.3971,-1.116,0;4.2631,-1.116,0;4.6962,-3.366,0;5.1292,-2.616,0;-7.6651,1.884,0;-8.5311,1.884,0;-1.366,.134,0;-6.799,-.616,0;-5.9821,-.567,0;-3.4821,-2.299,0;-10.3481,.201,0;
Duplicates	CHEMBL112294_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112294_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112294_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112294_p0.sdf