CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102379_p7 (2528)

Formula C₂₄H₄₁N₆O₉

MW 557.62

InChIKey SGIWPAGWLKAFCF-FVYKUHIFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 82

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 23

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 15

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.83

logP -0.4072

PSA 261.73

MR 139.905

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -486.40913

PM7_Total_Energy_ev -7281.70649

PM7_Electronic_Energy_ev -75438.93321

PM7_Dipole_Debye 26.80959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.177

PM7_LUMO_Energy_ev 1.714

PM7_COSMO_Area_square_ang 525.75

PM7_COSMO_Volue_cubic_ang 678.44

PM7_Electron_Affinity_ev -1.714

PM7_Ionization_Energy_ev 5.177

PM7_Energy_Gap_ev 6.891

PM7_Global_Hardness_ev 3.4455

PM7_Global_Softness_ev 0.2902336380786533

PM7_Chemical_Potential_ev -1.7315

PM7_Electronigativity_ev 1.7315

PM7_Back_Donation_Energy_ev -0.861375

PM7_Electrophilicity_ev 0.4350736105064577

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxylato-propanoyl]amino]-4-methyl-pentanoate

SMILES C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)[O-])CC(C)C)CC(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(C(C)C)[NH3+])N

Canonical_SMILES CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)[NH3+])CC(=O)N)CC(=O)O)C

InChI 1/C24H42N6O9/c1-10(2)7-15(24(38)39)29-21(35)14(9-17(32)33)27-20(34)13(8-16(25)31)28-23(37)19(12(5)6)30-22(36)18(26)11(3)4/h10-15,18-19H,7-9,26H2,1-6H3,(H2,25,31)(H,27,34)(H,28,37)(H,29,35)(H,30,36)(H,32,33)(H,38,39)/p-1/fC24H41N6O9/h26-30H,25H2/q-1

InChI_3D 1S/C24H42N6O9/c1-10(2)7-15(24(38)39)29-21(35)14(9-17(32)33)27-20(34)13(8-16(25)31)28-23(37)19(12(5)6)30-22(36)18(26)11(3)4/h10-15,18-19H,7-9,26H2,1-6H3,(H2,25,31)(H,27,34)(H,28,37)(H,29,35)(H,30,36)(H,32,33)(H,38,39)/p+1/t13-,14-,15-,18-,19-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,13,16,14,15,22,23,24,17,20,21,1,6,18,19,2,5,3,4,7,25,26,29,27,30,28,31,36,38,32,35,33,34,37,39/E:(1,2)(3,4)(5,6)(32,33)(38,39)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s6;;s2s14;s3;s4;s5s15;s7s16;s8s9s16;s10s11s18;s12s13s19;s1;s18;s4s17;s3s19;s2s20;s5s21;d1;d2;d3;d4;d5;d6;d7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;s29;s30;s26;/rC:;1.2321,-1.866,0;-1.866,-3.9641,0;.366,-3.0981,0;3.8301,-2.366,0;1.9641,-3.5981,0;5.6962,-.866,0;3.6962,1.134,0;4.6962,2.134,0;-3.7321,-5.1962,0;-4.0981,-3.8301,0;.2321,-5.3301,0;-1.134,-5.6962,0;-.5,-.866,0;2.4641,-2.7321,0;4.6962,.134,0;.366,-1.366,0;-2.7321,-3.4641,0;-.134,-3.9641,0;2.9641,-1.866,0;4.6962,-.866,0;4.6962,1.134,0;-3.2321,-4.3301,0;-.634,-4.8301,0;-.5,.866,0;-2.2321,-2.5981,0;-.134,-2.2321,0;-1,-3.4641,0;2.0981,-1.366,0;4.6962,-1.866,0;1,0,0;1.2321,-2.866,0;-1.866,-4.9641,0;1.366,-3.0981,0;3.8301,-3.366,0;.9641,-3.5981,0;6.1962,0,0;2.4641,-4.4641,0;6.1962,-1.7321,0;3.6962,1.634,0;3.6962,.634,0;3.1962,1.134,0;4.1962,2.134,0;5.1962,2.134,0;4.6962,2.634,0;-4.1651,-4.9462,0;-3.299,-5.4462,0;-3.9821,-5.6292,0;-4.3481,-4.2631,0;-3.8481,-3.3971,0;-4.5311,-3.5801,0;.4821,-4.8971,0;-.0179,-5.7631,0;.6651,-5.5801,0;-1.567,-5.4462,0;-1.384,-6.1292,0;-.701,-5.9462,0;-.933,-.616,0;-.75,-1.299,0;2.0311,-2.4821,0;2.8971,-2.9821,0;4.1962,.134,0;5.1962,.134,0;.616,-.933,0;-3.1651,-3.2141,0;.299,-4.2141,0;3.2141,-1.433,0;4.1962,-.866,0;5.1962,1.134,0;-2.799,-4.5801,0;-1.067,-4.5801,0;-.25,1.299,0;-1,.866,0;-2.6651,-2.3481,0;-1.799,-2.8481,0;-.634,-2.2321,0;-1,-2.9641,0;2.0981,-.866,0;5.1292,-2.116,0;-1.9821,-2.1651,0;

Duplicates CHEMBL102379_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102379_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102379_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102379_p7.sdf

Formula	C₂₄H₄₁N₆O₉
MW	557.62
InChIKey	SGIWPAGWLKAFCF-FVYKUHIFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	82
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	23
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	15
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.83
logP	-0.4072
PSA	261.73
MR	139.905
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-486.40913
PM7_Total_Energy_ev	-7281.70649
PM7_Electronic_Energy_ev	-75438.93321
PM7_Dipole_Debye	26.80959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.177
PM7_LUMO_Energy_ev	1.714
PM7_COSMO_Area_square_ang	525.75
PM7_COSMO_Volue_cubic_ang	678.44
PM7_Electron_Affinity_ev	-1.714
PM7_Ionization_Energy_ev	5.177
PM7_Energy_Gap_ev	6.891
PM7_Global_Hardness_ev	3.4455
PM7_Global_Softness_ev	0.2902336380786533
PM7_Chemical_Potential_ev	-1.7315
PM7_Electronigativity_ev	1.7315
PM7_Back_Donation_Energy_ev	-0.861375
PM7_Electrophilicity_ev	0.4350736105064577
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxylato-propanoyl]amino]-4-methyl-pentanoate
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)[O-])CC(C)C)CC(=O)[O-])NC(=O)C(C(C)C)NC(=O)C(C(C)C)[NH3+])N
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)[NH3+])CC(=O)N)CC(=O)O)C
InChI	1/C24H42N6O9/c1-10(2)7-15(24(38)39)29-21(35)14(9-17(32)33)27-20(34)13(8-16(25)31)28-23(37)19(12(5)6)30-22(36)18(26)11(3)4/h10-15,18-19H,7-9,26H2,1-6H3,(H2,25,31)(H,27,34)(H,28,37)(H,29,35)(H,30,36)(H,32,33)(H,38,39)/p-1/fC24H41N6O9/h26-30H,25H2/q-1
InChI_3D	1S/C24H42N6O9/c1-10(2)7-15(24(38)39)29-21(35)14(9-17(32)33)27-20(34)13(8-16(25)31)28-23(37)19(12(5)6)30-22(36)18(26)11(3)4/h10-15,18-19H,7-9,26H2,1-6H3,(H2,25,31)(H,27,34)(H,28,37)(H,29,35)(H,30,36)(H,32,33)(H,38,39)/p+1/t13-,14-,15-,18-,19-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,13,16,14,15,22,23,24,17,20,21,1,6,18,19,2,5,3,4,7,25,26,29,27,30,28,31,36,38,32,35,33,34,37,39/E:(1,2)(3,4)(5,6)(32,33)(38,39)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s6;;s2s14;s3;s4;s5s15;s7s16;s8s9s16;s10s11s18;s12s13s19;s1;s18;s4s17;s3s19;s2s20;s5s21;d1;d2;d3;d4;d5;d6;d7;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;s29;s30;s26;/rC:;1.2321,-1.866,0;-1.866,-3.9641,0;.366,-3.0981,0;3.8301,-2.366,0;1.9641,-3.5981,0;5.6962,-.866,0;3.6962,1.134,0;4.6962,2.134,0;-3.7321,-5.1962,0;-4.0981,-3.8301,0;.2321,-5.3301,0;-1.134,-5.6962,0;-.5,-.866,0;2.4641,-2.7321,0;4.6962,.134,0;.366,-1.366,0;-2.7321,-3.4641,0;-.134,-3.9641,0;2.9641,-1.866,0;4.6962,-.866,0;4.6962,1.134,0;-3.2321,-4.3301,0;-.634,-4.8301,0;-.5,.866,0;-2.2321,-2.5981,0;-.134,-2.2321,0;-1,-3.4641,0;2.0981,-1.366,0;4.6962,-1.866,0;1,0,0;1.2321,-2.866,0;-1.866,-4.9641,0;1.366,-3.0981,0;3.8301,-3.366,0;.9641,-3.5981,0;6.1962,0,0;2.4641,-4.4641,0;6.1962,-1.7321,0;3.6962,1.634,0;3.6962,.634,0;3.1962,1.134,0;4.1962,2.134,0;5.1962,2.134,0;4.6962,2.634,0;-4.1651,-4.9462,0;-3.299,-5.4462,0;-3.9821,-5.6292,0;-4.3481,-4.2631,0;-3.8481,-3.3971,0;-4.5311,-3.5801,0;.4821,-4.8971,0;-.0179,-5.7631,0;.6651,-5.5801,0;-1.567,-5.4462,0;-1.384,-6.1292,0;-.701,-5.9462,0;-.933,-.616,0;-.75,-1.299,0;2.0311,-2.4821,0;2.8971,-2.9821,0;4.1962,.134,0;5.1962,.134,0;.616,-.933,0;-3.1651,-3.2141,0;.299,-4.2141,0;3.2141,-1.433,0;4.1962,-.866,0;5.1962,1.134,0;-2.799,-4.5801,0;-1.067,-4.5801,0;-.25,1.299,0;-1,.866,0;-2.6651,-2.3481,0;-1.799,-2.8481,0;-.634,-2.2321,0;-1,-2.9641,0;2.0981,-.866,0;5.1292,-2.116,0;-1.9821,-2.1651,0;
Duplicates	CHEMBL102379_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102379_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102379_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102379_p7.sdf