CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102379_p0 (2527)

Formula C₂₄H₄₂N₆O₉

MW 558.63

InChIKey SGIWPAGWLKAFCF-OHMJMDPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 23

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 15

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.25

logP 1.0099

PSA 260.11

MR 138.647

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.98185

PM7_Total_Energy_ev -7293.98157

PM7_Electronic_Energy_ev -73925.97648

PM7_Dipole_Debye 5.65841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev 0.231

PM7_COSMO_Area_square_ang 547.08

PM7_COSMO_Volue_cubic_ang 683.43

PM7_Electron_Affinity_ev -0.231

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 9.925

PM7_Global_Hardness_ev 4.9625

PM7_Global_Softness_ev 0.20151133501259447

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -1.240625

PM7_Electrophilicity_ev 2.2556264231738035

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoic acid

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)N)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)N)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)/f/h27-30,32,38H,25H2

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)/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:8,9,10,11,12,13,16,14,15,22,23,24,17,20,21,1,6,18,19,2,5,3,4,7,25,26,29,27,30,28,31,38,36,32,35,33,34,39,37/E:(1,2)(3,4)(5,6)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s39;/rC:;-1.866,-1.2321,0;1.5981,-3.9641,0;.7321,-1.7321,0;-3.0981,-.366,0;-4.5981,-2.9641,0;-5.5981,.5,0;-3.5981,2.5,0;-4.5981,3.5,0;.0981,-6.5622,0;1.4641,-6.1962,0;2.9641,-1.866,0;3.3301,-3.2321,0;-.5,-.866,0;-4.0981,-2.0981,0;-4.5981,1.5,0;-1,-1.7321,0;1.0981,-4.8301,0;1.5981,-2.2321,0;-3.5981,-1.2321,0;-4.5981,.5,0;-4.5981,2.5,0;.5981,-5.6962,0;2.4641,-2.7321,0;-.5,.866,0;.2321,-4.3301,0;-.134,-2.2321,0;1.0981,-3.0981,0;-2.7321,-1.7321,0;-3.5981,.5,0;1,0,0;-1.866,-.2321,0;2.5981,-3.9641,0;.7321,-.7321,0;-2.0981,-.366,0;-4.0981,-3.8301,0;-6.0981,-.366,0;-5.5981,-2.9641,0;-6.0981,1.366,0;-3.5981,2,0;-3.5981,3,0;-3.0981,2.5,0;-5.0981,3.5,0;-4.0981,3.5,0;-4.5981,4,0;.5311,-6.8122,0;-.3349,-6.3122,0;-.1519,-6.9952,0;1.7141,-5.7631,0;1.8971,-6.4462,0;1.2141,-6.6292,0;2.5311,-1.616,0;3.3971,-2.116,0;3.2141,-1.433,0;3.5801,-2.799,0;3.0801,-3.6651,0;3.7631,-3.4821,0;-.067,-1.116,0;-.933,-.616,0;-4.5311,-1.8481,0;-3.6651,-2.3481,0;-4.0981,1.5,0;-5.0981,1.5,0;-1.25,-2.1651,0;1.5311,-5.0801,0;1.8481,-1.799,0;-4.0311,-.9821,0;-4.5981,0,0;-5.0981,2.5,0;.1651,-5.4462,0;2.2141,-3.1651,0;-.25,1.299,0;-1,.866,0;-.201,-4.5801,0;.2321,-3.8301,0;-.134,-2.7321,0;.5981,-3.0981,0;-2.7321,-2.2321,0;-3.3481,.933,0;-5.8481,-3.3971,0;-6.5981,1.366,0;

Duplicates CHEMBL102379_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102379_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102379_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102379_p0.sdf

Formula	C₂₄H₄₂N₆O₉
MW	558.63
InChIKey	SGIWPAGWLKAFCF-OHMJMDPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	23
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	15
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.25
logP	1.0099
PSA	260.11
MR	138.647
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.98185
PM7_Total_Energy_ev	-7293.98157
PM7_Electronic_Energy_ev	-73925.97648
PM7_Dipole_Debye	5.65841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	0.231
PM7_COSMO_Area_square_ang	547.08
PM7_COSMO_Volue_cubic_ang	683.43
PM7_Electron_Affinity_ev	-0.231
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	9.925
PM7_Global_Hardness_ev	4.9625
PM7_Global_Softness_ev	0.20151133501259447
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-1.240625
PM7_Electrophilicity_ev	2.2556264231738035
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoic acid
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)N)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)N)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)/f/h27-30,32,38H,25H2
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)/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:8,9,10,11,12,13,16,14,15,22,23,24,17,20,21,1,6,18,19,2,5,3,4,7,25,26,29,27,30,28,31,38,36,32,35,33,34,39,37/E:(1,2)(3,4)(5,6)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s39;/rC:;-1.866,-1.2321,0;1.5981,-3.9641,0;.7321,-1.7321,0;-3.0981,-.366,0;-4.5981,-2.9641,0;-5.5981,.5,0;-3.5981,2.5,0;-4.5981,3.5,0;.0981,-6.5622,0;1.4641,-6.1962,0;2.9641,-1.866,0;3.3301,-3.2321,0;-.5,-.866,0;-4.0981,-2.0981,0;-4.5981,1.5,0;-1,-1.7321,0;1.0981,-4.8301,0;1.5981,-2.2321,0;-3.5981,-1.2321,0;-4.5981,.5,0;-4.5981,2.5,0;.5981,-5.6962,0;2.4641,-2.7321,0;-.5,.866,0;.2321,-4.3301,0;-.134,-2.2321,0;1.0981,-3.0981,0;-2.7321,-1.7321,0;-3.5981,.5,0;1,0,0;-1.866,-.2321,0;2.5981,-3.9641,0;.7321,-.7321,0;-2.0981,-.366,0;-4.0981,-3.8301,0;-6.0981,-.366,0;-5.5981,-2.9641,0;-6.0981,1.366,0;-3.5981,2,0;-3.5981,3,0;-3.0981,2.5,0;-5.0981,3.5,0;-4.0981,3.5,0;-4.5981,4,0;.5311,-6.8122,0;-.3349,-6.3122,0;-.1519,-6.9952,0;1.7141,-5.7631,0;1.8971,-6.4462,0;1.2141,-6.6292,0;2.5311,-1.616,0;3.3971,-2.116,0;3.2141,-1.433,0;3.5801,-2.799,0;3.0801,-3.6651,0;3.7631,-3.4821,0;-.067,-1.116,0;-.933,-.616,0;-4.5311,-1.8481,0;-3.6651,-2.3481,0;-4.0981,1.5,0;-5.0981,1.5,0;-1.25,-2.1651,0;1.5311,-5.0801,0;1.8481,-1.799,0;-4.0311,-.9821,0;-4.5981,0,0;-5.0981,2.5,0;.1651,-5.4462,0;2.2141,-3.1651,0;-.25,1.299,0;-1,.866,0;-.201,-4.5801,0;.2321,-3.8301,0;-.134,-2.7321,0;.5981,-3.0981,0;-2.7321,-2.2321,0;-3.3481,.933,0;-5.8481,-3.3971,0;-6.5981,1.366,0;
Duplicates	CHEMBL102379_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102379_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102379_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102379_p0.sdf