CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187124_m2_s0_t1 (2529017)

Formula C₂₁H₂₅N₆O₄S

MW 457.53

InChIKey JEXUXNUHKBXPEP-NISSEFLPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 2.3517

PSA 176.86

MR 118.545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.3959

PM7_Total_Energy_ev -5379.65968

PM7_Electronic_Energy_ev -50959.54475

PM7_Dipole_Debye 16.26864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.938

PM7_LUMO_Energy_ev -7.1

PM7_COSMO_Area_square_ang 406.18

PM7_COSMO_Volue_cubic_ang 532.94

PM7_Electron_Affinity_ev 7.1

PM7_Ionization_Energy_ev 11.938

PM7_Energy_Gap_ev 4.838

PM7_Global_Hardness_ev 2.419

PM7_Global_Softness_ev 0.41339396444811904

PM7_Chemical_Potential_ev -9.519

PM7_Electronigativity_ev 9.519

PM7_Back_Donation_Energy_ev -0.60475

PM7_Electrophilicity_ev 18.72909487391484

OPENEYE_Name (3~{R})-4-[[(~{S})-[(1~{E})-1-[4-(benzylamino)-4-oxo-butylidene]tetrazole-1,4-diium-5-yl]-(2-thienyl)methyl]amino]-3-hydroxy-butanoate

SMILES c1ccc(cc1)CNC(=O)CCC=[N+]2C(=[NH+]N=N2)C(c3cccs3)NCC(CC(=O)[O-])O

Canonical_SMILES O[C@H](CC(=O)O)CN[C@@H](c1[nH]nn/n/1=C/CCC(=O)NCc1ccccc1)c1cccs1

InChI 1/C21H24N6O4S/c28-16(12-19(30)31)14-23-20(17-8-5-11-32-17)21-24-25-26-27(21)10-4-9-18(29)22-13-15-6-2-1-3-7-15/h1-3,5-8,10-11,16,20,23,28H,4,9,12-14H2,(H-,22,29,30,31)/p+1/fC21H25N6O4S/h22,24H/q+1

InChI_3D 1S/C21H26N6O4S/c28-16(12-19(30)31)14-23-20(17-8-5-11-32-17)21-24-25-26-27(21)10-4-9-18(29)22-13-15-6-2-1-3-7-15/h1-3,5-8,10-11,16,20,23-24,28H,4,9,12-14H2,(H,22,29)(H,30,31)/b27-10+/t16-,20-/m1/s1

AuxInfo 1/2/N:1,2,3,17,4,5,6,7,15,18,8,16,14,19,9,21,10,12,13,20,11,26,27,22,23,24,25,31,29,28,30,32/E:(2,3)(6,7)(30,31)/F:m/E:m/CRV:27+1,31-1/rA:57cCCCCCCCCCCCCCCCCCCCCCN+NNN+NNOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s9;s12;s13;s15;s17;;s10s11;s16s19;d11;s22;d23;s11w18s24;s12s14;s19s20;d13;d12;s13;s21;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s21;s26;s27;s31;s22;/rC:6.8701,6.1054,0;6.8745,5.1054,0;6.0047,6.6066,0;-2.4443,-2.6684,0;6.0047,4.6014,0;5.1349,6.1026,0;-2.4433,-1.6669,0;-1.4928,-2.9758,0;5.1305,5.0975,0;-1.4912,-1.356,0;;3.4016,3.0949,0;-2.7357,4.5294,0;4.2653,4.5962,0;2.5363,2.5935,0;-2.5274,3.5514,0;1.671,2.0922,0;.8058,1.5909,0;-2.1107,1.5953,0;-.9512,.3086,0;-2.3191,2.5733,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;3.4,4.0949,0;-1.9024,.6172,0;-3.6869,4.838,0;4.2683,2.5962,0;-1.9929,5.1989,0;-3.2971,2.365,0;-.9012,-2.1691,0;7.3027,6.356,0;7.3082,4.8566,0;6.0047,7.1066,0;-2.8487,-2.9624,0;6.007,4.1014,0;4.7023,6.3533,0;-2.8479,-1.3731,0;-1.339,-3.4515,0;4.5159,4.1636,0;4.0146,5.0288,0;2.787,2.1609,0;2.2856,3.0262,0;-3.0164,3.4472,0;-2.0384,3.6555,0;1.9217,1.6596,0;1.4204,2.5249,0;.3724,1.8402,0;-1.6217,1.6994,0;-2.5997,1.4911,0;-.7969,.7842,0;-1.83,2.6775,0;2.9666,4.3442,0;-2.2738,.2825,0;-3.6318,2.7364,0;.0121,-1.356,0;

Duplicates CHEMBL5187124_m2_s0_t1;CHEMBL5197730_m2_s0_t1;CHEMBL5197794_m2_s0_t1;CHEMBL5221784_s0_t1;CHEMBL5222379_s0_t1;CHEMBL5222410_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187124_m2_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187124_m2_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187124_m2_s0_t1.sdf

Formula	C₂₁H₂₅N₆O₄S
MW	457.53
InChIKey	JEXUXNUHKBXPEP-NISSEFLPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	2.3517
PSA	176.86
MR	118.545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.3959
PM7_Total_Energy_ev	-5379.65968
PM7_Electronic_Energy_ev	-50959.54475
PM7_Dipole_Debye	16.26864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.938
PM7_LUMO_Energy_ev	-7.1
PM7_COSMO_Area_square_ang	406.18
PM7_COSMO_Volue_cubic_ang	532.94
PM7_Electron_Affinity_ev	7.1
PM7_Ionization_Energy_ev	11.938
PM7_Energy_Gap_ev	4.838
PM7_Global_Hardness_ev	2.419
PM7_Global_Softness_ev	0.41339396444811904
PM7_Chemical_Potential_ev	-9.519
PM7_Electronigativity_ev	9.519
PM7_Back_Donation_Energy_ev	-0.60475
PM7_Electrophilicity_ev	18.72909487391484
OPENEYE_Name	(3~{R})-4-[[(~{S})-[(1~{E})-1-[4-(benzylamino)-4-oxo-butylidene]tetrazole-1,4-diium-5-yl]-(2-thienyl)methyl]amino]-3-hydroxy-butanoate
SMILES	c1ccc(cc1)CNC(=O)CCC=[N+]2C(=[NH+]N=N2)C(c3cccs3)NCC(CC(=O)[O-])O
Canonical_SMILES	O[C@H](CC(=O)O)CN[C@@H](c1[nH]nn/n/1=C/CCC(=O)NCc1ccccc1)c1cccs1
InChI	1/C21H24N6O4S/c28-16(12-19(30)31)14-23-20(17-8-5-11-32-17)21-24-25-26-27(21)10-4-9-18(29)22-13-15-6-2-1-3-7-15/h1-3,5-8,10-11,16,20,23,28H,4,9,12-14H2,(H-,22,29,30,31)/p+1/fC21H25N6O4S/h22,24H/q+1
InChI_3D	1S/C21H26N6O4S/c28-16(12-19(30)31)14-23-20(17-8-5-11-32-17)21-24-25-26-27(21)10-4-9-18(29)22-13-15-6-2-1-3-7-15/h1-3,5-8,10-11,16,20,23-24,28H,4,9,12-14H2,(H,22,29)(H,30,31)/b27-10+/t16-,20-/m1/s1
AuxInfo	1/2/N:1,2,3,17,4,5,6,7,15,18,8,16,14,19,9,21,10,12,13,20,11,26,27,22,23,24,25,31,29,28,30,32/E:(2,3)(6,7)(30,31)/F:m/E:m/CRV:27+1,31-1/rA:57cCCCCCCCCCCCCCCCCCCCCCN+NNN+NNOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;;s9;s12;s13;s15;s17;;s10s11;s16s19;d11;s22;d23;s11w18s24;s12s14;s19s20;d13;d12;s13;s21;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s21;s26;s27;s31;s22;/rC:6.8701,6.1054,0;6.8745,5.1054,0;6.0047,6.6066,0;-2.4443,-2.6684,0;6.0047,4.6014,0;5.1349,6.1026,0;-2.4433,-1.6669,0;-1.4928,-2.9758,0;5.1305,5.0975,0;-1.4912,-1.356,0;;3.4016,3.0949,0;-2.7357,4.5294,0;4.2653,4.5962,0;2.5363,2.5935,0;-2.5274,3.5514,0;1.671,2.0922,0;.8058,1.5909,0;-2.1107,1.5953,0;-.9512,.3086,0;-2.3191,2.5733,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;3.4,4.0949,0;-1.9024,.6172,0;-3.6869,4.838,0;4.2683,2.5962,0;-1.9929,5.1989,0;-3.2971,2.365,0;-.9012,-2.1691,0;7.3027,6.356,0;7.3082,4.8566,0;6.0047,7.1066,0;-2.8487,-2.9624,0;6.007,4.1014,0;4.7023,6.3533,0;-2.8479,-1.3731,0;-1.339,-3.4515,0;4.5159,4.1636,0;4.0146,5.0288,0;2.787,2.1609,0;2.2856,3.0262,0;-3.0164,3.4472,0;-2.0384,3.6555,0;1.9217,1.6596,0;1.4204,2.5249,0;.3724,1.8402,0;-1.6217,1.6994,0;-2.5997,1.4911,0;-.7969,.7842,0;-1.83,2.6775,0;2.9666,4.3442,0;-2.2738,.2825,0;-3.6318,2.7364,0;.0121,-1.356,0;
Duplicates	CHEMBL5187124_m2_s0_t1;CHEMBL5197730_m2_s0_t1;CHEMBL5197794_m2_s0_t1;CHEMBL5221784_s0_t1;CHEMBL5222379_s0_t1;CHEMBL5222410_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187124_m2_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187124_m2_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187124_m2_s0_t1.sdf