CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03032_p7 (3311)

Formula C₁₈H₃₂N₃O₆S

MW 418.53

InChIKey MJWCZWAVSJZQNL-IPXGJRKMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 21

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.85

logP 1.0228

PSA 185.74

MR 109.743

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.85759

PM7_Total_Energy_ev -5153.84863

PM7_Electronic_Energy_ev -41126.0359

PM7_Dipole_Debye 11.73549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.525

PM7_LUMO_Energy_ev 1.913

PM7_COSMO_Area_square_ang 453.68

PM7_COSMO_Volue_cubic_ang 524.82

PM7_Electron_Affinity_ev -1.913

PM7_Ionization_Energy_ev 5.525

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -1.806

PM7_Electronigativity_ev 1.806

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 0.43850981446625437

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

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

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)/p-1/fC18H32N3O6S/h19-21H/q-1

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)/p+1/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:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;.2321,-2.5981,0;.5,6.0622,0;-.634,-4.0981,0;1.7321,.7321,0;8.9103,-2.8349,0;8.4103,-3.701,0;9.0933,-3.5179,0;-.933,-.616,0;-.067,-1.116,0;.933,4.0801,0;.067,4.5801,0;7.5442,-3.201,0;8.0442,-2.3349,0;-1.433,-1.4821,0;-.567,-1.9821,0;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;-2.433,-3.2141,0;-1.567,-3.7141,0;-.5,3.4641,0;-1,.866,0;-2.25,-3.8971,0;

Duplicates DB03032_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03032_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03032_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03032_p7.sdf

Formula	C₁₈H₃₂N₃O₆S
MW	418.53
InChIKey	MJWCZWAVSJZQNL-IPXGJRKMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	21
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.85
logP	1.0228
PSA	185.74
MR	109.743
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.85759
PM7_Total_Energy_ev	-5153.84863
PM7_Electronic_Energy_ev	-41126.0359
PM7_Dipole_Debye	11.73549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.525
PM7_LUMO_Energy_ev	1.913
PM7_COSMO_Area_square_ang	453.68
PM7_COSMO_Volue_cubic_ang	524.82
PM7_Electron_Affinity_ev	-1.913
PM7_Ionization_Energy_ev	5.525
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-1.806
PM7_Electronigativity_ev	1.806
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	0.43850981446625437
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-(octylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])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)[NH3+]
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)/p-1/fC18H32N3O6S/h19-21H/q-1
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)/p+1/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:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;.2321,-2.5981,0;.5,6.0622,0;-.634,-4.0981,0;1.7321,.7321,0;8.9103,-2.8349,0;8.4103,-3.701,0;9.0933,-3.5179,0;-.933,-.616,0;-.067,-1.116,0;.933,4.0801,0;.067,4.5801,0;7.5442,-3.201,0;8.0442,-2.3349,0;-1.433,-1.4821,0;-.567,-1.9821,0;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;-2.433,-3.2141,0;-1.567,-3.7141,0;-.5,3.4641,0;-1,.866,0;-2.25,-3.8971,0;
Duplicates	DB03032_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03032_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03032_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03032_p7.sdf