CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05460_p0 (5450)

Formula C₂₇H₃₅N₃O₆S

MW 529.65

InChIKey GWEJFLVSOGNLSS-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.59

logP 3.9779

PSA 162.12

MR 142.065

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.17068

PM7_Total_Energy_ev -6296.92947

PM7_Electronic_Energy_ev -62738.87088

PM7_Dipole_Debye 6.00671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 499

PM7_COSMO_Volue_cubic_ang 681.25

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 2.54277482567925

OPENEYE_Name ethyl (2~{S})-2-amino-5-[[(1~{R})-1-(benzylsulfanylmethyl)-2-[[(1~{R})-2-ethoxy-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)CSCC(C(=O)NC(c2ccccc2)C(=O)OCC)NC(=O)CCC(C(=O)OCC)N

Canonical_SMILES CCOC(=O)[C@H](CCC(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)OCC)CSCc1ccccc1)N

InChI 1/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/f/h29-30H

InChI_3D 1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1

AuxInfo 1/1/N:18,17,23,22,1,2,3,4,5,6,7,8,9,10,21,20,19,24,11,12,27,26,13,25,14,16,15,28,30,29,31,32,34,33,36,35,37/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s13;s20;s17;s18;;s12s15;s14s24;s16s21;s27;s14s25;s13s26;d13;d14;d15;d16;s15s22;s16s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s30;/rC:;2.5,10.6368,0;-.8675,.4975,0;.8675,.4975,0;1.6325,10.1393,0;3.3675,10.1393,0;-.8675,1.5027,0;.8675,1.5027,0;1.6325,9.1341,0;3.3675,9.1341,0;0,2.0104,0;2.5,8.6264,0;-1.5,5.1444,0;1,6.0104,0;2.5,5.8764,0;-5.5,5.1444,0;3.366,3.3764,0;-8,6.0104,0;0,3.0104,0;-2.5,5.1444,0;-3.5,5.1444,0;3.366,4.3764,0;-7,6.0104,0;0,5.0104,0;2.5,6.8764,0;0,6.0104,0;-4.5,5.1444,0;-4.5,4.1444,0;1.5,6.8764,0;-1,6.0104,0;-1,4.2783,0;1.5,5.1444,0;1.634,5.3764,0;-6,4.2783,0;3.366,5.3764,0;-6,6.0104,0;0,4.0104,0;0,-.5,0;2.5,11.1368,0;-1.3001,.2469,0;1.3001,.2469,0;1.1998,10.39,0;3.8001,10.39,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1987,8.8854,0;3.8012,8.8854,0;3.866,3.3764,0;2.866,3.3764,0;3.366,2.8764,0;-8,6.5104,0;-8,5.5104,0;-8.5,6.0104,0;.5,3.0104,0;-.5,3.0104,0;-2.5,4.6444,0;-2.5,5.6444,0;-3.5,4.6444,0;-3.5,5.6444,0;2.866,4.3764,0;3.866,4.3764,0;-7,5.5104,0;-7,6.5104,0;-.5,5.0104,0;.5,5.0104,0;3,6.8764,0;0,6.5104,0;-4.5,5.6444,0;-4.933,3.8944,0;-4.067,3.8944,0;1.25,7.3094,0;-1.25,6.4434,0;

Duplicates DB05460_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05460_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05460_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05460_p0.sdf

Formula	C₂₇H₃₅N₃O₆S
MW	529.65
InChIKey	GWEJFLVSOGNLSS-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.59
logP	3.9779
PSA	162.12
MR	142.065
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.17068
PM7_Total_Energy_ev	-6296.92947
PM7_Electronic_Energy_ev	-62738.87088
PM7_Dipole_Debye	6.00671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	499
PM7_COSMO_Volue_cubic_ang	681.25
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	2.54277482567925
OPENEYE_Name	ethyl (2~{S})-2-amino-5-[[(1~{R})-1-(benzylsulfanylmethyl)-2-[[(1~{R})-2-ethoxy-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)CSCC(C(=O)NC(c2ccccc2)C(=O)OCC)NC(=O)CCC(C(=O)OCC)N
Canonical_SMILES	CCOC(=O)[C@H](CCC(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)OCC)CSCc1ccccc1)N
InChI	1/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/f/h29-30H
InChI_3D	1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1
AuxInfo	1/1/N:18,17,23,22,1,2,3,4,5,6,7,8,9,10,21,20,19,24,11,12,27,26,13,25,14,16,15,28,30,29,31,32,34,33,36,35,37/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s13;s20;s17;s18;;s12s15;s14s24;s16s21;s27;s14s25;s13s26;d13;d14;d15;d16;s15s22;s16s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s30;/rC:;2.5,10.6368,0;-.8675,.4975,0;.8675,.4975,0;1.6325,10.1393,0;3.3675,10.1393,0;-.8675,1.5027,0;.8675,1.5027,0;1.6325,9.1341,0;3.3675,9.1341,0;0,2.0104,0;2.5,8.6264,0;-1.5,5.1444,0;1,6.0104,0;2.5,5.8764,0;-5.5,5.1444,0;3.366,3.3764,0;-8,6.0104,0;0,3.0104,0;-2.5,5.1444,0;-3.5,5.1444,0;3.366,4.3764,0;-7,6.0104,0;0,5.0104,0;2.5,6.8764,0;0,6.0104,0;-4.5,5.1444,0;-4.5,4.1444,0;1.5,6.8764,0;-1,6.0104,0;-1,4.2783,0;1.5,5.1444,0;1.634,5.3764,0;-6,4.2783,0;3.366,5.3764,0;-6,6.0104,0;0,4.0104,0;0,-.5,0;2.5,11.1368,0;-1.3001,.2469,0;1.3001,.2469,0;1.1998,10.39,0;3.8001,10.39,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1987,8.8854,0;3.8012,8.8854,0;3.866,3.3764,0;2.866,3.3764,0;3.366,2.8764,0;-8,6.5104,0;-8,5.5104,0;-8.5,6.0104,0;.5,3.0104,0;-.5,3.0104,0;-2.5,4.6444,0;-2.5,5.6444,0;-3.5,4.6444,0;-3.5,5.6444,0;2.866,4.3764,0;3.866,4.3764,0;-7,5.5104,0;-7,6.5104,0;-.5,5.0104,0;.5,5.0104,0;3,6.8764,0;0,6.5104,0;-4.5,5.6444,0;-4.933,3.8944,0;-4.067,3.8944,0;1.25,7.3094,0;-1.25,6.4434,0;
Duplicates	DB05460_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05460_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05460_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05460_p0.sdf