CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03706_p0_t1 (3992)

Formula C₁₉H₂₅N₄O₁₀S

MW 501.49

InChIKey YWXHXYSGHBAIBL-ANAQYMAUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -3.79

logP -0.4664

PSA 261.02

MR 121.705

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.59048

PM7_Total_Energy_ev -6545.95466

PM7_Electronic_Energy_ev -57829.10303

PM7_Dipole_Debye 14.10548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.99

PM7_LUMO_Energy_ev 1.352

PM7_COSMO_Area_square_ang 427.66

PM7_COSMO_Volue_cubic_ang 541.36

PM7_Electron_Affinity_ev -1.352

PM7_Ionization_Energy_ev 5.99

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -2.319

PM7_Electronigativity_ev 2.319

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 0.7324654045219287

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(1~{S})-1-(hydroxymethyl)-2-(4-nitrophenoxy)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc(ccc1N(=O)=O)OCC(CO)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC[C@@H](COc1ccc(cc1)N(=O)=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p-1/fC19H25N4O10S/h20-22H/q-1

InChI_3D 1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p+1/t13-,14-,15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,13,11,12,14,15,16,5,6,19,18,17,7,9,8,10,23,20,21,22,32,26,24,28,27,25,29,30,31,33,34/E:(1,2)(3,4)(26,27)(29,30)(31,32)/F:m/E:m/CRV:23.5/rA:59cCCCCCCCCCCCCCCCCCCCNNNN+O-O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s9;s11;;;;s8s16;s10s13;s14s15;s8s12;s7s17;s5;s18;s9;s10;d7;d8;d9;d10;d22;d22;s14;s6s15;s16s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.0981,8.1085,0;.634,6.1085,0;3.2321,5.6085,0;-4.1962,8.7425,0;-1.9641,8.6085,0;2.366,6.1085,0;-2.8301,9.1085,0;-2.5981,4.5104,0;-.866,3.5104,0;-.7321,5.7425,0;-.2321,6.6085,0;-3.6962,9.6085,0;-1.7321,4.0104,0;1.5,6.6085,0;-1.0981,7.1085,0;0,-1,0;-4.5622,10.1085,0;4.0981,6.1085,0;-5.1962,8.7425,0;-.2321,8.6085,0;.634,5.1085,0;3.2321,4.6085,0;-3.6962,7.8764,0;.866,-1.5,0;-.866,-1.5,0;-3.4641,5.0104,0;0,3.0104,0;-1.2321,4.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7141,9.0415,0;-2.2141,8.1755,0;2.116,5.6755,0;2.616,6.5415,0;-2.5801,9.5415,0;-3.0801,8.6755,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-.299,5.4925,0;-1.1651,5.9925,0;.0179,7.0415,0;-3.4462,10.0415,0;-1.9821,3.5774,0;1.5,7.1085,0;-1.5311,6.8585,0;-4.3122,10.5415,0;-4.8122,9.6755,0;-4.9952,10.3585,0;-3.8971,4.7604,0;

Duplicates DB03706_p0_t1;DB03706_p7_t0;DB03706_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03706_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03706_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03706_p0_t1.sdf

Formula	C₁₉H₂₅N₄O₁₀S
MW	501.49
InChIKey	YWXHXYSGHBAIBL-ANAQYMAUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-3.79
logP	-0.4664
PSA	261.02
MR	121.705
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.59048
PM7_Total_Energy_ev	-6545.95466
PM7_Electronic_Energy_ev	-57829.10303
PM7_Dipole_Debye	14.10548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.99
PM7_LUMO_Energy_ev	1.352
PM7_COSMO_Area_square_ang	427.66
PM7_COSMO_Volue_cubic_ang	541.36
PM7_Electron_Affinity_ev	-1.352
PM7_Ionization_Energy_ev	5.99
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-2.319
PM7_Electronigativity_ev	2.319
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	0.7324654045219287
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(1~{S})-1-(hydroxymethyl)-2-(4-nitrophenoxy)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(ccc1N(=O)=O)OCC(CO)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC[C@@H](COc1ccc(cc1)N(=O)=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p-1/fC19H25N4O10S/h20-22H/q-1
InChI_3D	1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p+1/t13-,14-,15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,13,11,12,14,15,16,5,6,19,18,17,7,9,8,10,23,20,21,22,32,26,24,28,27,25,29,30,31,33,34/E:(1,2)(3,4)(26,27)(29,30)(31,32)/F:m/E:m/CRV:23.5/rA:59cCCCCCCCCCCCCCCCCCCCNNNN+O-O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;s9;s11;;;;s8s16;s10s13;s14s15;s8s12;s7s17;s5;s18;s9;s10;d7;d8;d9;d10;d22;d22;s14;s6s15;s16s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.0981,8.1085,0;.634,6.1085,0;3.2321,5.6085,0;-4.1962,8.7425,0;-1.9641,8.6085,0;2.366,6.1085,0;-2.8301,9.1085,0;-2.5981,4.5104,0;-.866,3.5104,0;-.7321,5.7425,0;-.2321,6.6085,0;-3.6962,9.6085,0;-1.7321,4.0104,0;1.5,6.6085,0;-1.0981,7.1085,0;0,-1,0;-4.5622,10.1085,0;4.0981,6.1085,0;-5.1962,8.7425,0;-.2321,8.6085,0;.634,5.1085,0;3.2321,4.6085,0;-3.6962,7.8764,0;.866,-1.5,0;-.866,-1.5,0;-3.4641,5.0104,0;0,3.0104,0;-1.2321,4.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7141,9.0415,0;-2.2141,8.1755,0;2.116,5.6755,0;2.616,6.5415,0;-2.5801,9.5415,0;-3.0801,8.6755,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-.299,5.4925,0;-1.1651,5.9925,0;.0179,7.0415,0;-3.4462,10.0415,0;-1.9821,3.5774,0;1.5,7.1085,0;-1.5311,6.8585,0;-4.3122,10.5415,0;-4.8122,9.6755,0;-4.9952,10.3585,0;-3.8971,4.7604,0;
Duplicates	DB03706_p0_t1;DB03706_p7_t0;DB03706_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03706_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03706_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03706_p0_t1.sdf