CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03032_p0 (3310)

Formula C₁₈H₃₃N₃O₆S

MW 419.54

InChIKey MJWCZWAVSJZQNL-YKIMTMHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 21

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.27

logP 2.4399

PSA 184.12

MR 108.485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.18599

PM7_Total_Energy_ev -5166.21464

PM7_Electronic_Energy_ev -40975.68052

PM7_Dipole_Debye 3.8534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev 0.058

PM7_COSMO_Area_square_ang 467.23

PM7_COSMO_Volue_cubic_ang 529.49

PM7_Electron_Affinity_ev -0.058

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.256

PM7_Electronigativity_ev 4.256

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.099389893370422

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(octylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

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

Canonical_SMILES CCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI 1/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/f/h20-21,23,26H

InChI_3D 1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14-/m0/s1

AuxInfo 1/1/N:5,8,10,11,12,13,14,9,6,15,7,16,18,17,1,3,2,4,19,20,21,22,24,26,23,25,27,28/E:(23,24)(26,27)/F:5,8,10,11,12,13,14,9,6,15,7,16,18,17,1,3,2,4,19,20,21,22,26,24,23,27,25,28/rA:61cCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s5;s6;s8;s10;s11;s12;s13;s14;;s2s16;s4s9;s18;s2s7;s1s17;d1;d2;d3;d4;s3;s4;s15s16;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;s26;s27;/rC:;.5,2.5981,0;1,5.1962,0;-.634,-3.0981,0;8.6603,-3.2679,0;-.5,-.866,0;.5,4.3301,0;7.7942,-2.7679,0;-1,-1.7321,0;6.9282,-2.2679,0;6.0622,-1.768,0;5.1962,-1.268,0;4.3301,-.768,0;3.4641,-.268,0;2.5981,.2321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;0,3.4641,0;-.5,.866,0;1,0,0;1.5,2.5981,0;2,5.1962,0;-.634,-4.0981,0;.5,6.0622,0;.2321,-2.5981,0;1.7321,.7321,0;8.9103,-2.8349,0;8.4103,-3.701,0;9.0933,-3.5179,0;-.067,-1.116,0;-.933,-.616,0;.933,4.0801,0;.067,4.5801,0;7.5442,-3.201,0;8.0442,-2.3349,0;-.567,-1.9821,0;-1.433,-1.4821,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.3481,-.201,0;2.8481,.6651,0;1.116,1.6651,0;.616,.799,0;-.433,1.9821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.5,3.4641,0;-1,.866,0;.75,6.4952,0;.6651,-2.8481,0;

Duplicates DB03032_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03032_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03032_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03032_p0.sdf

Formula	C₁₈H₃₃N₃O₆S
MW	419.54
InChIKey	MJWCZWAVSJZQNL-YKIMTMHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	21
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.27
logP	2.4399
PSA	184.12
MR	108.485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.18599
PM7_Total_Energy_ev	-5166.21464
PM7_Electronic_Energy_ev	-40975.68052
PM7_Dipole_Debye	3.8534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	0.058
PM7_COSMO_Area_square_ang	467.23
PM7_COSMO_Volue_cubic_ang	529.49
PM7_Electron_Affinity_ev	-0.058
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.256
PM7_Electronigativity_ev	4.256
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.099389893370422
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(octylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSCCCCCCCC
Canonical_SMILES	CCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/f/h20-21,23,26H
InChI_3D	1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14-/m0/s1
AuxInfo	1/1/N:5,8,10,11,12,13,14,9,6,15,7,16,18,17,1,3,2,4,19,20,21,22,24,26,23,25,27,28/E:(23,24)(26,27)/F:5,8,10,11,12,13,14,9,6,15,7,16,18,17,1,3,2,4,19,20,21,22,26,24,23,27,25,28/rA:61cCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s5;s6;s8;s10;s11;s12;s13;s14;;s2s16;s4s9;s18;s2s7;s1s17;d1;d2;d3;d4;s3;s4;s15s16;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;s26;s27;/rC:;.5,2.5981,0;1,5.1962,0;-.634,-3.0981,0;8.6603,-3.2679,0;-.5,-.866,0;.5,4.3301,0;7.7942,-2.7679,0;-1,-1.7321,0;6.9282,-2.2679,0;6.0622,-1.768,0;5.1962,-1.268,0;4.3301,-.768,0;3.4641,-.268,0;2.5981,.2321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;0,3.4641,0;-.5,.866,0;1,0,0;1.5,2.5981,0;2,5.1962,0;-.634,-4.0981,0;.5,6.0622,0;.2321,-2.5981,0;1.7321,.7321,0;8.9103,-2.8349,0;8.4103,-3.701,0;9.0933,-3.5179,0;-.067,-1.116,0;-.933,-.616,0;.933,4.0801,0;.067,4.5801,0;7.5442,-3.201,0;8.0442,-2.3349,0;-.567,-1.9821,0;-1.433,-1.4821,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.3481,-.201,0;2.8481,.6651,0;1.116,1.6651,0;.616,.799,0;-.433,1.9821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.5,3.4641,0;-1,.866,0;.75,6.4952,0;.6651,-2.8481,0;
Duplicates	DB03032_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03032_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03032_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03032_p0.sdf