CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03310_p7 (3591)

Formula C₂₀H₃₀N₆O₁₂S₂

MW 610.61

InChIKey YPZRWBKMTBYPTK-VDQJOGCNNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 18

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -8.61

logP -3.7468

PSA 371.48

MR 140.46

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -597.34935

PM7_Total_Energy_ev -7882.02637

PM7_Electronic_Energy_ev -76630.50421

PM7_Dipole_Debye 6.43297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.602

PM7_LUMO_Energy_ev 1.989

PM7_COSMO_Area_square_ang 512.61

PM7_COSMO_Volue_cubic_ang 676.92

PM7_Electron_Affinity_ev -1.989

PM7_Ionization_Energy_ev 4.602

PM7_Energy_Gap_ev 6.591

PM7_Global_Hardness_ev 3.2955

PM7_Global_Softness_ev 0.30344409042633896

PM7_Chemical_Potential_ev -1.3065

PM7_Electronigativity_ev 1.3065

PM7_Back_Donation_Energy_ev -0.823875

PM7_Electrophilicity_ev 0.25898076923076924

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]disulfanyl]methyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])CC[C@@H](C(=O)O)[NH3+]

InChI 1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/fC20H30N6O12S2/h21-26H/q-2

InChI_3D 1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p+2/t9-,10-,11-,12-/m0/s1

AuxInfo 1/1/N:13,14,9,10,11,12,15,16,19,20,17,18,1,2,5,6,3,4,7,8,21,22,23,24,25,26,27,28,31,35,32,36,29,30,33,37,34,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32)(33,34)(35,36,37,38)(39,40)/gE:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOOOO-O-O-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s5;s6;s9;s10;;;s3s15;s4s16;s7s13;s8s14;s19;s20;s3s11;s4s12;s1s17;s2s18;d1;d2;d3;d4;d5;d6;d7;d8;s5;s6;s7;s8;s15;s16s39;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s21;s22;/rC:;3.4641,.4641,0;-.866,2.2321,0;4.3301,-1.7679,0;-2.5981,4.2321,0;6.0622,-3.7679,0;-.634,-3.0981,0;4.0981,3.5622,0;-.5,-.866,0;3.9641,1.3301,0;-1.7321,3.7321,0;5.1962,-3.2679,0;-1,-1.7321,0;4.4641,2.1962,0;.866,1.2321,0;2.5981,-.7679,0;0,1.7321,0;3.4641,-1.2679,0;-1.5,-2.5981,0;4.9641,3.0622,0;-2,-3.4641,0;5.4641,3.9282,0;-.866,3.2321,0;4.3301,-2.7679,0;-.5,.866,0;3.9641,-.4019,0;1,0,0;2.4641,.4641,0;-1.7321,1.7321,0;5.1962,-1.2679,0;-3.4641,3.7321,0;6.9282,-3.2679,0;.2321,-2.5981,0;3.2321,3.0622,0;-2.5981,5.2321,0;6.0622,-4.7679,0;-.634,-4.0981,0;4.0981,4.5622,0;1.7321,.7321,0;1.7321,-.2679,0;-.933,-.616,0;-.067,-1.116,0;4.3971,1.0801,0;3.5311,1.5801,0;-1.9821,3.299,0;-1.482,4.1651,0;5.4462,-2.8349,0;4.9462,-3.701,0;-1.433,-1.4821,0;-.567,-1.9821,0;4.8971,1.9462,0;4.0311,2.4462,0;.616,.799,0;1.116,1.6651,0;2.8481,-.3349,0;2.3481,-1.201,0;.25,2.1651,0;3.2141,-1.701,0;-1.933,-2.3481,0;5.3971,2.8122,0;-2.433,-3.2141,0;-1.567,-3.7141,0;5.8971,3.6782,0;5.0311,4.1782,0;-.433,3.4821,0;3.8971,-3.0179,0;-1,.866,0;4.4641,-.4019,0;-2.25,-3.8971,0;5.7141,4.3612,0;

Duplicates DB03310_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03310_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03310_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03310_p7.sdf

Formula	C₂₀H₃₀N₆O₁₂S₂
MW	610.61
InChIKey	YPZRWBKMTBYPTK-VDQJOGCNNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	18
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-8.61
logP	-3.7468
PSA	371.48
MR	140.46
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-597.34935
PM7_Total_Energy_ev	-7882.02637
PM7_Electronic_Energy_ev	-76630.50421
PM7_Dipole_Debye	6.43297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.602
PM7_LUMO_Energy_ev	1.989
PM7_COSMO_Area_square_ang	512.61
PM7_COSMO_Volue_cubic_ang	676.92
PM7_Electron_Affinity_ev	-1.989
PM7_Ionization_Energy_ev	4.602
PM7_Energy_Gap_ev	6.591
PM7_Global_Hardness_ev	3.2955
PM7_Global_Softness_ev	0.30344409042633896
PM7_Chemical_Potential_ev	-1.3065
PM7_Electronigativity_ev	1.3065
PM7_Back_Donation_Energy_ev	-0.823875
PM7_Electrophilicity_ev	0.25898076923076924
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]disulfanyl]methyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])CC[C@@H](C(=O)O)[NH3+]
InChI	1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/fC20H30N6O12S2/h21-26H/q-2
InChI_3D	1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p+2/t9-,10-,11-,12-/m0/s1
AuxInfo	1/1/N:13,14,9,10,11,12,15,16,19,20,17,18,1,2,5,6,3,4,7,8,21,22,23,24,25,26,27,28,31,35,32,36,29,30,33,37,34,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30,31,32)(33,34)(35,36,37,38)(39,40)/gE:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOOOO-O-O-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s5;s6;s9;s10;;;s3s15;s4s16;s7s13;s8s14;s19;s20;s3s11;s4s12;s1s17;s2s18;d1;d2;d3;d4;d5;d6;d7;d8;s5;s6;s7;s8;s15;s16s39;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s21;s22;/rC:;3.4641,.4641,0;-.866,2.2321,0;4.3301,-1.7679,0;-2.5981,4.2321,0;6.0622,-3.7679,0;-.634,-3.0981,0;4.0981,3.5622,0;-.5,-.866,0;3.9641,1.3301,0;-1.7321,3.7321,0;5.1962,-3.2679,0;-1,-1.7321,0;4.4641,2.1962,0;.866,1.2321,0;2.5981,-.7679,0;0,1.7321,0;3.4641,-1.2679,0;-1.5,-2.5981,0;4.9641,3.0622,0;-2,-3.4641,0;5.4641,3.9282,0;-.866,3.2321,0;4.3301,-2.7679,0;-.5,.866,0;3.9641,-.4019,0;1,0,0;2.4641,.4641,0;-1.7321,1.7321,0;5.1962,-1.2679,0;-3.4641,3.7321,0;6.9282,-3.2679,0;.2321,-2.5981,0;3.2321,3.0622,0;-2.5981,5.2321,0;6.0622,-4.7679,0;-.634,-4.0981,0;4.0981,4.5622,0;1.7321,.7321,0;1.7321,-.2679,0;-.933,-.616,0;-.067,-1.116,0;4.3971,1.0801,0;3.5311,1.5801,0;-1.9821,3.299,0;-1.482,4.1651,0;5.4462,-2.8349,0;4.9462,-3.701,0;-1.433,-1.4821,0;-.567,-1.9821,0;4.8971,1.9462,0;4.0311,2.4462,0;.616,.799,0;1.116,1.6651,0;2.8481,-.3349,0;2.3481,-1.201,0;.25,2.1651,0;3.2141,-1.701,0;-1.933,-2.3481,0;5.3971,2.8122,0;-2.433,-3.2141,0;-1.567,-3.7141,0;5.8971,3.6782,0;5.0311,4.1782,0;-.433,3.4821,0;3.8971,-3.0179,0;-1,.866,0;4.4641,-.4019,0;-2.25,-3.8971,0;5.7141,4.3612,0;
Duplicates	DB03310_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03310_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03310_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03310_p7.sdf