CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189944_s0_p0 (2532086)

Formula C₂₆H₄₄N₈O₅

MW 548.68

InChIKey MUSNYNFWBHAKJJ-KHRJHWALNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 83

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -3.62

logP 2.9079

PSA 238.54

MR 148.033

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.096

PM7_Total_Energy_ev -6755.08991

PM7_Electronic_Energy_ev -69935.90235

PM7_Dipole_Debye 5.26315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 559.68

PM7_COSMO_Volue_cubic_ang 706.75

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 8.851

PM7_Global_Hardness_ev 4.4255

PM7_Global_Softness_ev 0.2259631680036154

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -1.106375

PM7_Electrophilicity_ev 2.2680917692916056

OPENEYE_Name (2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)N

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)N

InChI 1/C26H44N8O5/c1-16(2)21(34-22(35)18(28)11-8-14-31-26(29)30)24(37)32-19(12-6-7-13-27)23(36)33-20(25(38)39)15-17-9-4-3-5-10-17/h3-5,9-10,16,18-21H,6-8,11-15,27-28H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)(H,38,39)(H4,29,30,31)/f/h29,31-34,38H,30H2

InChI_3D 1S/C26H44N8O5/c1-16(2)21(34-22(35)18(28)11-8-14-31-26(29)30)24(37)32-19(12-6-7-13-27)23(36)33-20(25(38)39)15-17-9-4-3-5-10-17/h3-5,9-10,16,18-21H,6-8,11-15,27-28H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)(H,38,39)(H4,29,30,31)/t18-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,15,16,17,4,5,19,18,20,21,14,26,6,22,24,25,23,7,9,8,10,11,29,30,27,28,34,32,33,31,35,37,36,38,39/E:(1,2)(4,5)(9,10)(29,30)(38,39)/F:12,13,1,2,3,15,16,17,4,5,19,18,20,21,14,26,6,22,24,25,23,7,9,8,10,11,29,30,27,28,34,32,33,31,35,37,36,39,38/E:(1,2)(4,5)(9,10)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;;s15;s17;s16;s17;s7s19;s8;s9s18;s10s14;s12s13s23;w11;s11;s20;s22;s7s23;s8s24;s9s25;s11s21;d7;d8;d9;d10;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.866,8.2425,0;3.366,6.3764,0;1.5,4.8764,0;-1,4.0104,0;-3.634,9.1085,0;4.366,8.3764,0;3.366,9.3764,0;0,3.0104,0;3.5,3.8764,0;3.5,2.8764,0;-1.134,8.2425,0;3.5,4.8764,0;-.134,8.2425,0;3.5,1.8764,0;-2.134,8.2425,0;.866,8.2425,0;3.366,7.3764,0;2.5,4.8764,0;0,4.0104,0;3.366,8.3764,0;-3.134,9.9745,0;-4.634,9.1085,0;3.5,.8764,0;.866,9.2425,0;2.366,7.3764,0;2.5,5.8764,0;1,4.0104,0;-3.134,8.2425,0;2.366,9.1085,0;4.232,5.8764,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.366,7.8764,0;4.366,8.8764,0;4.866,8.3764,0;2.866,9.3764,0;3.866,9.3764,0;3.366,9.8764,0;-.5,3.0104,0;.5,3.0104,0;3,3.8764,0;4,3.8764,0;4,2.8764,0;3,2.8764,0;-1.134,8.7425,0;-1.134,7.7425,0;3.5,5.3764,0;4,4.8764,0;-.134,7.7425,0;-.134,8.7425,0;4,1.8764,0;3,1.8764,0;-2.134,8.7425,0;-2.134,7.7425,0;.866,7.7425,0;3.866,7.3764,0;2.5,4.3764,0;0,4.5104,0;2.866,8.3764,0;-2.634,9.9745,0;-4.884,9.5415,0;-4.884,8.6755,0;3.933,.6264,0;3.067,.6264,0;1.299,9.4925,0;.433,9.4925,0;2.116,6.9434,0;2.067,6.1264,0;1.25,3.5774,0;-3.384,7.8094,0;-2,3.1444,0;

Duplicates CHEMBL5189944_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189944_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189944_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189944_s0_p0.sdf

Formula	C₂₆H₄₄N₈O₅
MW	548.68
InChIKey	MUSNYNFWBHAKJJ-KHRJHWALNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	83
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-3.62
logP	2.9079
PSA	238.54
MR	148.033
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.096
PM7_Total_Energy_ev	-6755.08991
PM7_Electronic_Energy_ev	-69935.90235
PM7_Dipole_Debye	5.26315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	559.68
PM7_COSMO_Volue_cubic_ang	706.75
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	8.851
PM7_Global_Hardness_ev	4.4255
PM7_Global_Softness_ev	0.2259631680036154
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-1.106375
PM7_Electrophilicity_ev	2.2680917692916056
OPENEYE_Name	(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)N
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)N
InChI	1/C26H44N8O5/c1-16(2)21(34-22(35)18(28)11-8-14-31-26(29)30)24(37)32-19(12-6-7-13-27)23(36)33-20(25(38)39)15-17-9-4-3-5-10-17/h3-5,9-10,16,18-21H,6-8,11-15,27-28H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)(H,38,39)(H4,29,30,31)/f/h29,31-34,38H,30H2
InChI_3D	1S/C26H44N8O5/c1-16(2)21(34-22(35)18(28)11-8-14-31-26(29)30)24(37)32-19(12-6-7-13-27)23(36)33-20(25(38)39)15-17-9-4-3-5-10-17/h3-5,9-10,16,18-21H,6-8,11-15,27-28H2,1-2H3,(H,32,37)(H,33,36)(H,34,35)(H,38,39)(H4,29,30,31)/t18-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,15,16,17,4,5,19,18,20,21,14,26,6,22,24,25,23,7,9,8,10,11,29,30,27,28,34,32,33,31,35,37,36,38,39/E:(1,2)(4,5)(9,10)(29,30)(38,39)/F:12,13,1,2,3,15,16,17,4,5,19,18,20,21,14,26,6,22,24,25,23,7,9,8,10,11,29,30,27,28,34,32,33,31,35,37,36,39,38/E:(1,2)(4,5)(9,10)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;;s15;s17;s16;s17;s7s19;s8;s9s18;s10s14;s12s13s23;w11;s11;s20;s22;s7s23;s8s24;s9s25;s11s21;d7;d8;d9;d10;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.866,8.2425,0;3.366,6.3764,0;1.5,4.8764,0;-1,4.0104,0;-3.634,9.1085,0;4.366,8.3764,0;3.366,9.3764,0;0,3.0104,0;3.5,3.8764,0;3.5,2.8764,0;-1.134,8.2425,0;3.5,4.8764,0;-.134,8.2425,0;3.5,1.8764,0;-2.134,8.2425,0;.866,8.2425,0;3.366,7.3764,0;2.5,4.8764,0;0,4.0104,0;3.366,8.3764,0;-3.134,9.9745,0;-4.634,9.1085,0;3.5,.8764,0;.866,9.2425,0;2.366,7.3764,0;2.5,5.8764,0;1,4.0104,0;-3.134,8.2425,0;2.366,9.1085,0;4.232,5.8764,0;1,5.7425,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.366,7.8764,0;4.366,8.8764,0;4.866,8.3764,0;2.866,9.3764,0;3.866,9.3764,0;3.366,9.8764,0;-.5,3.0104,0;.5,3.0104,0;3,3.8764,0;4,3.8764,0;4,2.8764,0;3,2.8764,0;-1.134,8.7425,0;-1.134,7.7425,0;3.5,5.3764,0;4,4.8764,0;-.134,7.7425,0;-.134,8.7425,0;4,1.8764,0;3,1.8764,0;-2.134,8.7425,0;-2.134,7.7425,0;.866,7.7425,0;3.866,7.3764,0;2.5,4.3764,0;0,4.5104,0;2.866,8.3764,0;-2.634,9.9745,0;-4.884,9.5415,0;-4.884,8.6755,0;3.933,.6264,0;3.067,.6264,0;1.299,9.4925,0;.433,9.4925,0;2.116,6.9434,0;2.067,6.1264,0;1.25,3.5774,0;-3.384,7.8094,0;-2,3.1444,0;
Duplicates	CHEMBL5189944_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189944_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189944_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189944_s0_p0.sdf