CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02706 (2985)

Formula C₁₉H₁₉N₅O₃S₂

MW 429.51

InChIKey DUKDFMPUZRDWLT-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.362

PSA 177.37

MR 113.324

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.99963

PM7_Total_Energy_ev -4757.92324

PM7_Electronic_Energy_ev -38162.1701

PM7_Dipole_Debye 4.92785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -2.159

PM7_COSMO_Area_square_ang 424.96

PM7_COSMO_Volue_cubic_ang 497.31

PM7_Electron_Affinity_ev 2.159

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 6.88

PM7_Global_Hardness_ev 3.44

PM7_Global_Softness_ev 0.29069767441860467

PM7_Chemical_Potential_ev -5.599

PM7_Electronigativity_ev 5.599

PM7_Back_Donation_Energy_ev -0.86

PM7_Electrophilicity_ev 4.556511773255814

OPENEYE_Name (2~{E})-2-[(2~{S})-4-phenyl-2-(sulfanylmethyl)butanoyl]imino-2-[5-(tetrazol-1-ylmethyl)-2-thienyl]acetic acid

SMILES c1ccc(cc1)CCC(C(=O)N=C(c2ccc(s2)Cn3cnnn3)C(=O)O)CS

Canonical_SMILES SC[C@H](C(=O)/N=C(/c1ccc(s1)Cn1cnnn1)C(=O)O)CCc1ccccc1

InChI 1/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/f/h26H

InChI_3D 1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/b21-17-/t14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,15,17,7,6,16,18,8,9,19,11,10,12,14,13,20,23,21,22,24,26,25,27,29,28/E:(2,3)(4,5)(26,27)/F:1,2,3,4,5,15,17,7,6,16,18,8,9,19,11,10,12,14,13,20,23,21,22,24,26,27,25,29,28/E:(2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d4s5;d6;d7;s10;s12;;s9;s11;s15;;s14s17s18;d8;s20;d21;w12s14;s8s16s22;d13;d14;s13;s10s11;s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s27;s29;/rC:4.9672,10.5371,0;5.7799,9.9544,0;4.0538,10.1299,0;5.6782,8.9543,0;3.9521,9.1299,0;.3003,4.1326,0;-.0063,3.1792,0;;4.7638,8.537,0;1.3003,4.1329,0;.8042,2.5909,0;1.8854,4.9439,0;1.4756,5.856,0;3.4653,5.6536,0;4.6626,7.5422,0;.8058,1.5909,0;4.5614,6.5473,0;4.359,4.5576,0;4.4602,5.5524,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;2.8802,4.8427,0;.8073,.5909,0;.4807,5.9572,0;3.0555,6.5658,0;2.0606,6.667,0;1.6155,3.1834,0;4.2578,3.5627,0;5.0178,11.0345,0;6.2357,10.1599,0;3.6488,10.4231,0;6.0846,8.663,0;3.4954,8.9264,0;.0058,4.5366,0;-.4816,3.0239,0;-.4756,.1543,0;5.16,7.4916,0;4.1651,7.5928,0;1.3058,1.5917,0;.3058,1.5901,0;5.0588,6.4967,0;4.0639,6.5979,0;4.8564,4.507,0;3.8615,4.6082,0;4.9576,5.5018,0;1.8558,7.1231,0;4.6632,3.2702,0;

Duplicates DB02706

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02706.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02706.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02706.sdf

Formula	C₁₉H₁₉N₅O₃S₂
MW	429.51
InChIKey	DUKDFMPUZRDWLT-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.362
PSA	177.37
MR	113.324
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.99963
PM7_Total_Energy_ev	-4757.92324
PM7_Electronic_Energy_ev	-38162.1701
PM7_Dipole_Debye	4.92785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-2.159
PM7_COSMO_Area_square_ang	424.96
PM7_COSMO_Volue_cubic_ang	497.31
PM7_Electron_Affinity_ev	2.159
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	6.88
PM7_Global_Hardness_ev	3.44
PM7_Global_Softness_ev	0.29069767441860467
PM7_Chemical_Potential_ev	-5.599
PM7_Electronigativity_ev	5.599
PM7_Back_Donation_Energy_ev	-0.86
PM7_Electrophilicity_ev	4.556511773255814
OPENEYE_Name	(2~{E})-2-[(2~{S})-4-phenyl-2-(sulfanylmethyl)butanoyl]imino-2-[5-(tetrazol-1-ylmethyl)-2-thienyl]acetic acid
SMILES	c1ccc(cc1)CCC(C(=O)N=C(c2ccc(s2)Cn3cnnn3)C(=O)O)CS
Canonical_SMILES	SC[C@H](C(=O)/N=C(/c1ccc(s1)Cn1cnnn1)C(=O)O)CCc1ccccc1
InChI	1/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/f/h26H
InChI_3D	1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/b21-17-/t14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,15,17,7,6,16,18,8,9,19,11,10,12,14,13,20,23,21,22,24,26,25,27,29,28/E:(2,3)(4,5)(26,27)/F:1,2,3,4,5,15,17,7,6,16,18,8,9,19,11,10,12,14,13,20,23,21,22,24,26,27,25,29,28/E:(2,3)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d4s5;d6;d7;s10;s12;;s9;s11;s15;;s14s17s18;d8;s20;d21;w12s14;s8s16s22;d13;d14;s13;s10s11;s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s27;s29;/rC:4.9672,10.5371,0;5.7799,9.9544,0;4.0538,10.1299,0;5.6782,8.9543,0;3.9521,9.1299,0;.3003,4.1326,0;-.0063,3.1792,0;;4.7638,8.537,0;1.3003,4.1329,0;.8042,2.5909,0;1.8854,4.9439,0;1.4756,5.856,0;3.4653,5.6536,0;4.6626,7.5422,0;.8058,1.5909,0;4.5614,6.5473,0;4.359,4.5576,0;4.4602,5.5524,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;2.8802,4.8427,0;.8073,.5909,0;.4807,5.9572,0;3.0555,6.5658,0;2.0606,6.667,0;1.6155,3.1834,0;4.2578,3.5627,0;5.0178,11.0345,0;6.2357,10.1599,0;3.6488,10.4231,0;6.0846,8.663,0;3.4954,8.9264,0;.0058,4.5366,0;-.4816,3.0239,0;-.4756,.1543,0;5.16,7.4916,0;4.1651,7.5928,0;1.3058,1.5917,0;.3058,1.5901,0;5.0588,6.4967,0;4.0639,6.5979,0;4.8564,4.507,0;3.8615,4.6082,0;4.9576,5.5018,0;1.8558,7.1231,0;4.6632,3.2702,0;
Duplicates	DB02706
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02706.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02706.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02706.sdf