CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107964_p7 (8523)

Formula C₁₇H₂₉N₅O₅S

MW 415.51

InChIKey BJCYIUFNJBZZJG-SMPXVDCQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP 0.5828

PSA 176.74

MR 105.878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.55569

PM7_Total_Energy_ev -5061.67754

PM7_Electronic_Energy_ev -43237.50322

PM7_Dipole_Debye 31.40951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.191

PM7_LUMO_Energy_ev -1.473

PM7_COSMO_Area_square_ang 408.94

PM7_COSMO_Volue_cubic_ang 504.27

PM7_Electron_Affinity_ev 1.473

PM7_Ionization_Energy_ev 7.191

PM7_Energy_Gap_ev 5.718

PM7_Global_Hardness_ev 2.859

PM7_Global_Softness_ev 0.3497726477789437

PM7_Chemical_Potential_ev -4.332

PM7_Electronigativity_ev 4.332

PM7_Back_Donation_Energy_ev -0.71475

PM7_Electrophilicity_ev 3.2819559286463797

OPENEYE_Name 2-[[[(3~{R})-3-azaniumyl-4-[2-[2-(~{tert}-butoxycarbonylamino)ethyl]thiazol-4-yl]butanoyl]amino]-methyl-amino]acetate

SMILES c1c(nc(s1)CCNC(=O)OC(C)(C)C)CC(CC(=O)NN(C)CC(=O)[O-])[NH3+]

Canonical_SMILES CN(CC(=O)O)NC(=O)C[C@@H](Cc1csc(n1)CCNC(=O)OC(C)(C)C)[NH3+]

InChI 1/C17H29N5O5S/c1-17(2,3)27-16(26)19-6-5-14-20-12(10-28-14)7-11(18)8-13(23)21-22(4)9-15(24)25/h10-11H,5-9,18H2,1-4H3,(H,19,26)(H,21,23)(H,24,25)/f/h18-19,21H

InChI_3D 1S/C17H29N5O5S/c1-17(2,3)27-16(26)19-6-5-14-20-12(10-28-14)7-11(18)8-13(23)21-22(4)9-15(24)25/h10-11H,5-9,18H2,1-4H3,(H,19,26)(H,21,23)(H,24,25)/p+1/t11-/m1/s1

AuxInfo 1/1/N:7,8,9,10,12,15,11,13,14,1,16,2,4,3,5,6,17,19,21,18,20,22,23,24,26,25,27,28/E:(1,2,3)(24,25)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCNN+NNNOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;s2;s3;s4;s5;s12;s11s13;s7s8s9;s2d3;s16;s4;s6s15;s10s14s20;d4;d5;d6;s5;s6s17;s1s3;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s20;s21;s19;/rC:-.3065,.9519,0;;1.3131,.9519,0;-2.3554,-3.2329,0;-3.1276,-5.7635,0;4.9098,1.205,0;7.3457,.1726,0;5.9334,.1004,0;7.2736,1.5849,0;-4.9331,-3.8295,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.7666,-2.4247,0;-3.5332,-4.8494,0;3.216,1.5674,0;-1.1777,-1.6165,0;6.6035,.8427,0;1.0014,0,0;-.3695,-2.2053,0;-3.3498,-3.1271,0;4.1675,1.8752,0;-3.9387,-3.9353,0;-1.9499,-4.147,0;-2.1332,-5.8694,0;4.7005,.2272,0;-3.7165,-6.5717,0;5.8612,1.5128,0;.5007,1.5426,0;-.7821,1.1062,0;7.6808,.5437,0;7.0107,-.1986,0;7.7169,-.1625,0;6.3045,-.2346,0;5.5622,.4355,0;5.5983,-.2707,0;7.6447,1.2499,0;6.9025,1.92,0;7.6087,1.9561,0;-4.8801,-3.3323,0;-4.986,-4.3267,0;-5.4302,-3.7766,0;-.1847,-1.1027,0;-.993,-.5138,0;2.1107,1.7354,0;2.4184,.7839,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-3.0761,-4.6467,0;-3.9902,-5.0522,0;3.0622,2.0431,0;3.3699,1.0917,0;-1.5818,-1.322,0;-.0751,-1.8012,0;-.6639,-2.6094,0;-3.5526,-2.6701,0;4.2721,2.3641,0;.0346,-2.4998,0;

Duplicates CHEMBL107964_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107964_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107964_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107964_p7.sdf

Formula	C₁₇H₂₉N₅O₅S
MW	415.51
InChIKey	BJCYIUFNJBZZJG-SMPXVDCQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	0.5828
PSA	176.74
MR	105.878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.55569
PM7_Total_Energy_ev	-5061.67754
PM7_Electronic_Energy_ev	-43237.50322
PM7_Dipole_Debye	31.40951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.191
PM7_LUMO_Energy_ev	-1.473
PM7_COSMO_Area_square_ang	408.94
PM7_COSMO_Volue_cubic_ang	504.27
PM7_Electron_Affinity_ev	1.473
PM7_Ionization_Energy_ev	7.191
PM7_Energy_Gap_ev	5.718
PM7_Global_Hardness_ev	2.859
PM7_Global_Softness_ev	0.3497726477789437
PM7_Chemical_Potential_ev	-4.332
PM7_Electronigativity_ev	4.332
PM7_Back_Donation_Energy_ev	-0.71475
PM7_Electrophilicity_ev	3.2819559286463797
OPENEYE_Name	2-[[[(3~{R})-3-azaniumyl-4-[2-[2-(~{tert}-butoxycarbonylamino)ethyl]thiazol-4-yl]butanoyl]amino]-methyl-amino]acetate
SMILES	c1c(nc(s1)CCNC(=O)OC(C)(C)C)CC(CC(=O)NN(C)CC(=O)[O-])[NH3+]
Canonical_SMILES	CN(CC(=O)O)NC(=O)C[C@@H](Cc1csc(n1)CCNC(=O)OC(C)(C)C)[NH3+]
InChI	1/C17H29N5O5S/c1-17(2,3)27-16(26)19-6-5-14-20-12(10-28-14)7-11(18)8-13(23)21-22(4)9-15(24)25/h10-11H,5-9,18H2,1-4H3,(H,19,26)(H,21,23)(H,24,25)/f/h18-19,21H
InChI_3D	1S/C17H29N5O5S/c1-17(2,3)27-16(26)19-6-5-14-20-12(10-28-14)7-11(18)8-13(23)21-22(4)9-15(24)25/h10-11H,5-9,18H2,1-4H3,(H,19,26)(H,21,23)(H,24,25)/p+1/t11-/m1/s1
AuxInfo	1/1/N:7,8,9,10,12,15,11,13,14,1,16,2,4,3,5,6,17,19,21,18,20,22,23,24,26,25,27,28/E:(1,2,3)(24,25)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCNN+NNNOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;;s2;s3;s4;s5;s12;s11s13;s7s8s9;s2d3;s16;s4;s6s15;s10s14s20;d4;d5;d6;s5;s6s17;s1s3;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s20;s21;s19;/rC:-.3065,.9519,0;;1.3131,.9519,0;-2.3554,-3.2329,0;-3.1276,-5.7635,0;4.9098,1.205,0;7.3457,.1726,0;5.9334,.1004,0;7.2736,1.5849,0;-4.9331,-3.8295,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.7666,-2.4247,0;-3.5332,-4.8494,0;3.216,1.5674,0;-1.1777,-1.6165,0;6.6035,.8427,0;1.0014,0,0;-.3695,-2.2053,0;-3.3498,-3.1271,0;4.1675,1.8752,0;-3.9387,-3.9353,0;-1.9499,-4.147,0;-2.1332,-5.8694,0;4.7005,.2272,0;-3.7165,-6.5717,0;5.8612,1.5128,0;.5007,1.5426,0;-.7821,1.1062,0;7.6808,.5437,0;7.0107,-.1986,0;7.7169,-.1625,0;6.3045,-.2346,0;5.5622,.4355,0;5.5983,-.2707,0;7.6447,1.2499,0;6.9025,1.92,0;7.6087,1.9561,0;-4.8801,-3.3323,0;-4.986,-4.3267,0;-5.4302,-3.7766,0;-.1847,-1.1027,0;-.993,-.5138,0;2.1107,1.7354,0;2.4184,.7839,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;-3.0761,-4.6467,0;-3.9902,-5.0522,0;3.0622,2.0431,0;3.3699,1.0917,0;-1.5818,-1.322,0;-.0751,-1.8012,0;-.6639,-2.6094,0;-3.5526,-2.6701,0;4.2721,2.3641,0;.0346,-2.4998,0;
Duplicates	CHEMBL107964_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107964_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107964_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107964_p7.sdf