CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04767_s0_p7 (5099)

Formula C₂₀H₃₄N₅O₅S₂

MW 488.64

InChIKey AIIJKVORRBMJHS-VRMLUXIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.05

logP 3.1713

PSA 210.32

MR 127.841

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.73762

PM7_Total_Energy_ev -5671.41335

PM7_Electronic_Energy_ev -53429.17693

PM7_Dipole_Debye 29.0359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.695

PM7_LUMO_Energy_ev -4.425

PM7_COSMO_Area_square_ang 452.65

PM7_COSMO_Volue_cubic_ang 592.76

PM7_Electron_Affinity_ev 4.425

PM7_Ionization_Energy_ev 11.695

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -8.06

PM7_Electronigativity_ev 8.06

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 8.935845942228335

OPENEYE_Name [amino-[4-[[[(2~{S})-2-[[(2~{S},3~{S})-3-hydroxy-2-(propylsulfonylamino)butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]methyl]phenyl]methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])N)CNC(=O)C(CCSC)NC(=O)C(C(C)O)NS(=O)(=O)CCC

Canonical_SMILES CSCC[C@@H](C(=O)NCc1ccc(cc1)C(=[NH2])N)NC(=O)[C@H]([C@@H](O)C)NS(=O)(=O)CCC

InChI 1/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/p+1/fC20H34N5O5S2/h23-24H,21-22H2/q+1

InChI_3D 1S/C20H34N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12,21-22H2,1-3H3,(H,23,27)(H,24,28)/t13-,16-,17-/m0/s1

AuxInfo 1/1/N:10,11,12,14,3,4,1,2,15,16,17,13,20,6,5,18,19,7,8,9,21,22,23,24,25,30,26,27,28,29,31,32/E:(5,6)(7,8)(21,22)(29,30)/F:m/E:m/CRV:32.6/rA:66cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;s6;s10;;s15;s14;s8s15;s9;s11s19;d7;s7;s8s13;s9s18;s19;d8;d9;;;s20;s12s16;s17s25d28d29;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s23;s24;s25;s30;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;-.866,4.5104,0;-3.4641,4.0104,0;-8.1962,2.0104,0;-5.3301,5.2425,0;-3.7321,7.4745,0;0,3.0104,0;-7.1962,2.0104,0;-2.2321,4.8764,0;-2.7321,5.7425,0;-6.1962,2.0104,0;-1.7321,4.0104,0;-4.3301,3.5104,0;-4.8301,4.3764,0;-.866,-2.25,0;.866,-2.25,0;0,4.0104,0;-2.5981,3.5104,0;-5.1962,3.0104,0;-.866,5.5104,0;-3.4641,5.0104,0;-4.1962,2.0104,0;-5.1962,1.0104,0;-5.6962,3.8764,0;-3.2321,6.6085,0;-5.1962,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.1962,2.5104,0;-8.1962,1.5104,0;-8.6962,2.0104,0;-4.8971,5.4925,0;-5.7631,4.9925,0;-5.5801,5.6755,0;-4.1651,7.2245,0;-3.299,7.7245,0;-3.9821,7.9075,0;-.5,3.0104,0;.5,3.0104,0;-7.1962,1.5104,0;-7.1962,2.5104,0;-2.6651,4.6264,0;-1.799,5.1264,0;-2.299,5.9925,0;-3.1651,5.4925,0;-6.1962,1.5104,0;-6.1962,2.5104,0;-1.4821,3.5774,0;-4.0801,3.0774,0;-4.3971,4.6264,0;-.866,-2.75,0;1.299,-2,0;.866,-2.75,0;.433,4.2604,0;-2.5981,3.0104,0;-5.6292,3.2604,0;-6.1292,4.1264,0;-1.299,-2,0;

Duplicates DB04767_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04767_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04767_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04767_s0_p7.sdf

Formula	C₂₀H₃₄N₅O₅S₂
MW	488.64
InChIKey	AIIJKVORRBMJHS-VRMLUXIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.05
logP	3.1713
PSA	210.32
MR	127.841
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.73762
PM7_Total_Energy_ev	-5671.41335
PM7_Electronic_Energy_ev	-53429.17693
PM7_Dipole_Debye	29.0359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.695
PM7_LUMO_Energy_ev	-4.425
PM7_COSMO_Area_square_ang	452.65
PM7_COSMO_Volue_cubic_ang	592.76
PM7_Electron_Affinity_ev	4.425
PM7_Ionization_Energy_ev	11.695
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-8.06
PM7_Electronigativity_ev	8.06
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	8.935845942228335
OPENEYE_Name	[amino-[4-[[[(2~{S})-2-[[(2~{S},3~{S})-3-hydroxy-2-(propylsulfonylamino)butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]methyl]phenyl]methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)CNC(=O)C(CCSC)NC(=O)C(C(C)O)NS(=O)(=O)CCC
Canonical_SMILES	CSCC[C@@H](C(=O)NCc1ccc(cc1)C(=[NH2])N)NC(=O)[C@H]([C@@H](O)C)NS(=O)(=O)CCC
InChI	1/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/p+1/fC20H34N5O5S2/h23-24H,21-22H2/q+1
InChI_3D	1S/C20H34N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12,21-22H2,1-3H3,(H,23,27)(H,24,28)/t13-,16-,17-/m0/s1
AuxInfo	1/1/N:10,11,12,14,3,4,1,2,15,16,17,13,20,6,5,18,19,7,8,9,21,22,23,24,25,30,26,27,28,29,31,32/E:(5,6)(7,8)(21,22)(29,30)/F:m/E:m/CRV:32.6/rA:66cCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;s6;s10;;s15;s14;s8s15;s9;s11s19;d7;s7;s8s13;s9s18;s19;d8;d9;;;s20;s12s16;s17s25d28d29;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s23;s24;s25;s30;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;-.866,4.5104,0;-3.4641,4.0104,0;-8.1962,2.0104,0;-5.3301,5.2425,0;-3.7321,7.4745,0;0,3.0104,0;-7.1962,2.0104,0;-2.2321,4.8764,0;-2.7321,5.7425,0;-6.1962,2.0104,0;-1.7321,4.0104,0;-4.3301,3.5104,0;-4.8301,4.3764,0;-.866,-2.25,0;.866,-2.25,0;0,4.0104,0;-2.5981,3.5104,0;-5.1962,3.0104,0;-.866,5.5104,0;-3.4641,5.0104,0;-4.1962,2.0104,0;-5.1962,1.0104,0;-5.6962,3.8764,0;-3.2321,6.6085,0;-5.1962,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.1962,2.5104,0;-8.1962,1.5104,0;-8.6962,2.0104,0;-4.8971,5.4925,0;-5.7631,4.9925,0;-5.5801,5.6755,0;-4.1651,7.2245,0;-3.299,7.7245,0;-3.9821,7.9075,0;-.5,3.0104,0;.5,3.0104,0;-7.1962,1.5104,0;-7.1962,2.5104,0;-2.6651,4.6264,0;-1.799,5.1264,0;-2.299,5.9925,0;-3.1651,5.4925,0;-6.1962,1.5104,0;-6.1962,2.5104,0;-1.4821,3.5774,0;-4.0801,3.0774,0;-4.3971,4.6264,0;-.866,-2.75,0;1.299,-2,0;.866,-2.75,0;.433,4.2604,0;-2.5981,3.0104,0;-5.6292,3.2604,0;-6.1292,4.1264,0;-1.299,-2,0;
Duplicates	DB04767_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04767_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04767_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04767_s0_p7.sdf