CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102121_p0 (2287)

Formula C₂₈H₃₉N₇O₃S

MW 553.72

InChIKey PACZQPQCHDGDJM-AORMYNDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.86

logP 3.685

PSA 184.04

MR 156.519

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.85548

PM7_Total_Energy_ev -6331.84235

PM7_Electronic_Energy_ev -67608.67422

PM7_Dipole_Debye 9.6977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -1.289

PM7_COSMO_Area_square_ang 523.93

PM7_COSMO_Volue_cubic_ang 692.33

PM7_Electron_Affinity_ev 1.289

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 3.382230093520374

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-4-guanidino-1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)butyl]-1-[(2~{R})-2-(methylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4c(s3)CCCC4)CCCN=C(N)N)NC

Canonical_SMILES CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2c(s1)CCCC2)CCCN=C(N)N)Cc1ccccc1

InChI 1/C28H39N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-4,9-10,20-22,31H,5-8,11-17H2,1H3,(H,33,37)(H4,29,30,32)/f/h33H,29-30H2

InChI_3D 1S/C28H39N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-4,9-10,20-22,31H,5-8,11-17H2,1H3,(H,33,37)(H4,29,30,32)/t20-,21+,22-/m0/s1

AuxInfo 1/1/N:22,1,2,3,16,17,24,18,4,5,14,25,19,15,26,20,23,6,7,27,28,21,8,10,11,9,12,13,32,33,35,30,34,29,31,36,37,38,39/E:(3,4)(9,10)(29,30)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;;;;s7;s8;s14;s15s16;;s18;s18;s11s19;;s6;;s24;s24;s10s25;s12s23;s7d9;d13s26;s12s20s21;s13;s13;s11s27;s22s28;d10;d11;d12;s8s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s32;s33;s33;s34;s35;/rC:.7024,-7.5272,0;1.7024,-7.5274,0;.1976,-6.6639,0;2.2027,-6.6555,0;.6979,-5.792,0;1.703,-5.7834,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0358,.5024,0;4.6699,-1.8636,0;3.1961,-3.1814,0;8.9998,2.6366,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;6.4892,-3.6758,0;6.4881,-2.6743,0;5.5378,-3.9834,0;5.536,-2.3636,0;1.8284,-2.551,0;2.2007,-4.9161,0;7.2678,.6365,0;6.4018,.1365,0;8.1338,1.1366,0;5.5359,-.3636,0;2.6984,-4.0487,0;2.6938,-.3125,0;8.9998,1.6366,0;4.9461,-3.1768,0;8.1337,3.1366,0;9.8658,3.1367,0;4.6699,-.8636,0;1.831,-3.551,0;5.5357,1.3685,0;3.8039,-2.3637,0;2.6938,-2.3167,0;2.6938,1.3169,0;.4535,-7.9608,0;1.953,-7.9601,0;-.3024,-6.6659,0;2.7027,-6.6557,0;.4455,-5.3604,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;6.9865,-3.6234,0;6.5929,-4.165,0;6.5923,-2.1853,0;6.9854,-2.7264,0;5.7414,-4.4401,0;5.1054,-4.2345,0;5.7396,-1.9069,0;1.3284,-2.5524,0;2.3284,-2.5497,0;1.8271,-2.051,0;2.6344,-5.1649,0;1.767,-4.6672,0;7.5179,.2035,0;7.0178,1.0695,0;6.6519,-.2965,0;6.1518,.5695,0;8.3839,.7036,0;7.8838,1.5696,0;5.7859,-.7966,0;3.1321,-4.2976,0;7.7007,2.8865,0;8.1337,3.6366,0;9.8657,3.6367,0;10.2988,2.8867,0;4.2368,-.6137,0;1.3987,-3.8022,0;

Duplicates CHEMBL102121_p0;CHEMBL175620_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102121_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102121_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102121_p0.sdf

Formula	C₂₈H₃₉N₇O₃S
MW	553.72
InChIKey	PACZQPQCHDGDJM-AORMYNDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.86
logP	3.685
PSA	184.04
MR	156.519
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.85548
PM7_Total_Energy_ev	-6331.84235
PM7_Electronic_Energy_ev	-67608.67422
PM7_Dipole_Debye	9.6977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-1.289
PM7_COSMO_Area_square_ang	523.93
PM7_COSMO_Volue_cubic_ang	692.33
PM7_Electron_Affinity_ev	1.289
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	3.382230093520374
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-4-guanidino-1-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)butyl]-1-[(2~{R})-2-(methylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4c(s3)CCCC4)CCCN=C(N)N)NC
Canonical_SMILES	CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2c(s1)CCCC2)CCCN=C(N)N)Cc1ccccc1
InChI	1/C28H39N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-4,9-10,20-22,31H,5-8,11-17H2,1H3,(H,33,37)(H4,29,30,32)/f/h33H,29-30H2
InChI_3D	1S/C28H39N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-4,9-10,20-22,31H,5-8,11-17H2,1H3,(H,33,37)(H4,29,30,32)/t20-,21+,22-/m0/s1
AuxInfo	1/1/N:22,1,2,3,16,17,24,18,4,5,14,25,19,15,26,20,23,6,7,27,28,21,8,10,11,9,12,13,32,33,35,30,34,29,31,36,37,38,39/E:(3,4)(9,10)(29,30)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;;;;s7;s8;s14;s15s16;;s18;s18;s11s19;;s6;;s24;s24;s10s25;s12s23;s7d9;d13s26;s12s20s21;s13;s13;s11s27;s22s28;d10;d11;d12;s8s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s32;s33;s33;s34;s35;/rC:.7024,-7.5272,0;1.7024,-7.5274,0;.1976,-6.6639,0;2.2027,-6.6555,0;.6979,-5.792,0;1.703,-5.7834,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0358,.5024,0;4.6699,-1.8636,0;3.1961,-3.1814,0;8.9998,2.6366,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;6.4892,-3.6758,0;6.4881,-2.6743,0;5.5378,-3.9834,0;5.536,-2.3636,0;1.8284,-2.551,0;2.2007,-4.9161,0;7.2678,.6365,0;6.4018,.1365,0;8.1338,1.1366,0;5.5359,-.3636,0;2.6984,-4.0487,0;2.6938,-.3125,0;8.9998,1.6366,0;4.9461,-3.1768,0;8.1337,3.1366,0;9.8658,3.1367,0;4.6699,-.8636,0;1.831,-3.551,0;5.5357,1.3685,0;3.8039,-2.3637,0;2.6938,-2.3167,0;2.6938,1.3169,0;.4535,-7.9608,0;1.953,-7.9601,0;-.3024,-6.6659,0;2.7027,-6.6557,0;.4455,-5.3604,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;6.9865,-3.6234,0;6.5929,-4.165,0;6.5923,-2.1853,0;6.9854,-2.7264,0;5.7414,-4.4401,0;5.1054,-4.2345,0;5.7396,-1.9069,0;1.3284,-2.5524,0;2.3284,-2.5497,0;1.8271,-2.051,0;2.6344,-5.1649,0;1.767,-4.6672,0;7.5179,.2035,0;7.0178,1.0695,0;6.6519,-.2965,0;6.1518,.5695,0;8.3839,.7036,0;7.8838,1.5696,0;5.7859,-.7966,0;3.1321,-4.2976,0;7.7007,2.8865,0;8.1337,3.6366,0;9.8657,3.6367,0;10.2988,2.8867,0;4.2368,-.6137,0;1.3987,-3.8022,0;
Duplicates	CHEMBL102121_p0;CHEMBL175620_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102121_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102121_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102121_p0.sdf