CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03310_p0 (3590)

Formula C₂₀H₃₂N₆O₁₂S₂

MW 612.63

InChIKey YPZRWBKMTBYPTK-ULFJZRNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 18

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -11.45

logP -0.9126

PSA 368.24

MR 137.945

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -537.96941

PM7_Total_Energy_ev -7906.39051

PM7_Electronic_Energy_ev -75649.82681

PM7_Dipole_Debye 5.73997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 526.01

PM7_COSMO_Volue_cubic_ang 688.35

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -5.207

PM7_Electronigativity_ev 5.207

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 3.373923469387755

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-1-[[[(2~{R})-2-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]disulfanyl]methyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

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)N)CC[C@@H](C(=O)O)N

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)/f/h23-26,29,31,35,37H

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)/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:13,14,9,10,11,12,15,16,19,20,17,18,1,2,5,6,3,4,7,8,21,22,23,24,25,26,27,28,35,31,36,32,29,30,37,33,38,34,39,40/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)(29,31)(30,32)(33,34)(35,37)(36,38)(39,40)/rA:72cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s37;s38;/rC:;4.0981,2.366,0;-.866,2.2321,0;2.5981,4.232,0;-2.5981,4.2321,0;1.7321,6.732,0;-.634,-3.0981,0;7.0981,3.366,0;-.5,-.866,0;5.0981,2.366,0;-1.7321,3.7321,0;1.7321,5.732,0;-1,-1.7321,0;6.0981,2.366,0;.866,1.2321,0;2.5981,2.232,0;0,1.7321,0;2.5981,3.232,0;-1.5,-2.5981,0;7.0981,2.366,0;-2,-3.4641,0;8.0981,2.366,0;-.866,3.2321,0;1.7321,4.732,0;-.5,.866,0;3.5981,3.232,0;1,0,0;3.5981,1.5,0;-1.7321,1.7321,0;3.4641,4.732,0;-3.4641,3.7321,0;2.5981,7.232,0;-.634,-4.0981,0;7.9641,3.866,0;-2.5981,5.2321,0;.866,7.2321,0;.2321,-2.5981,0;6.2321,3.866,0;1.7321,.7321,0;2.5981,1.232,0;-.067,-1.116,0;-.933,-.616,0;5.0981,1.866,0;5.0981,2.866,0;-1.9821,3.299,0;-1.482,4.1651,0;2.2321,5.732,0;1.2321,5.732,0;-.567,-1.9821,0;-1.433,-1.4821,0;6.0981,1.866,0;6.0981,2.866,0;1.116,1.6651,0;.616,.799,0;2.0981,2.2321,0;3.0981,2.232,0;.25,2.1651,0;2.0981,3.232,0;-1.933,-2.3481,0;7.0981,1.866,0;-1.75,-3.8971,0;-2.5,-3.4641,0;8.3481,2.799,0;8.3481,1.933,0;-.433,3.4821,0;1.299,4.482,0;-1,.866,0;3.8481,3.6651,0;-3.0311,5.4821,0;.866,7.7321,0;.6651,-2.8481,0;6.2321,4.366,0;

Duplicates DB03310_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03310_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03310_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03310_p0.sdf

Formula	C₂₀H₃₂N₆O₁₂S₂
MW	612.63
InChIKey	YPZRWBKMTBYPTK-ULFJZRNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	18
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-11.45
logP	-0.9126
PSA	368.24
MR	137.945
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-537.96941
PM7_Total_Energy_ev	-7906.39051
PM7_Electronic_Energy_ev	-75649.82681
PM7_Dipole_Debye	5.73997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	526.01
PM7_COSMO_Volue_cubic_ang	688.35
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-5.207
PM7_Electronigativity_ev	5.207
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	3.373923469387755
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-1-[[[(2~{R})-2-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]disulfanyl]methyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
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)N)CC[C@@H](C(=O)O)N
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)/f/h23-26,29,31,35,37H
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)/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:13,14,9,10,11,12,15,16,19,20,17,18,1,2,5,6,3,4,7,8,21,22,23,24,25,26,27,28,35,31,36,32,29,30,37,33,38,34,39,40/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)(29,31)(30,32)(33,34)(35,37)(36,38)(39,40)/rA:72cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s37;s38;/rC:;4.0981,2.366,0;-.866,2.2321,0;2.5981,4.232,0;-2.5981,4.2321,0;1.7321,6.732,0;-.634,-3.0981,0;7.0981,3.366,0;-.5,-.866,0;5.0981,2.366,0;-1.7321,3.7321,0;1.7321,5.732,0;-1,-1.7321,0;6.0981,2.366,0;.866,1.2321,0;2.5981,2.232,0;0,1.7321,0;2.5981,3.232,0;-1.5,-2.5981,0;7.0981,2.366,0;-2,-3.4641,0;8.0981,2.366,0;-.866,3.2321,0;1.7321,4.732,0;-.5,.866,0;3.5981,3.232,0;1,0,0;3.5981,1.5,0;-1.7321,1.7321,0;3.4641,4.732,0;-3.4641,3.7321,0;2.5981,7.232,0;-.634,-4.0981,0;7.9641,3.866,0;-2.5981,5.2321,0;.866,7.2321,0;.2321,-2.5981,0;6.2321,3.866,0;1.7321,.7321,0;2.5981,1.232,0;-.067,-1.116,0;-.933,-.616,0;5.0981,1.866,0;5.0981,2.866,0;-1.9821,3.299,0;-1.482,4.1651,0;2.2321,5.732,0;1.2321,5.732,0;-.567,-1.9821,0;-1.433,-1.4821,0;6.0981,1.866,0;6.0981,2.866,0;1.116,1.6651,0;.616,.799,0;2.0981,2.2321,0;3.0981,2.232,0;.25,2.1651,0;2.0981,3.232,0;-1.933,-2.3481,0;7.0981,1.866,0;-1.75,-3.8971,0;-2.5,-3.4641,0;8.3481,2.799,0;8.3481,1.933,0;-.433,3.4821,0;1.299,4.482,0;-1,.866,0;3.8481,3.6651,0;-3.0311,5.4821,0;.866,7.7321,0;.6651,-2.8481,0;6.2321,4.366,0;
Duplicates	DB03310_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03310_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03310_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03310_p0.sdf