CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180564_s0_p0 (96373)

Formula C₂₂H₃₃N₅O₇S

MW 511.59

InChIKey OYTOMTUFQBBMTQ-HOFSTHCJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -4.17

logP 0.678

PSA 239.24

MR 128.657

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.99007

PM7_Total_Energy_ev -6324.64943

PM7_Electronic_Energy_ev -61795.35797

PM7_Dipole_Debye 6.52932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.161

PM7_LUMO_Energy_ev 0.188

PM7_COSMO_Area_square_ang 474.98

PM7_COSMO_Volue_cubic_ang 623.46

PM7_Electron_Affinity_ev -0.188

PM7_Ionization_Energy_ev 8.161

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -3.9865

PM7_Electronigativity_ev 3.9865

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 1.903483321355851

OPENEYE_Name (2~{S},3~{S})-2-[[(2~{S})-4-amino-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-butanoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)O)CC(=O)N)CCSC)N

Canonical_SMILES CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](O)C)CC(=O)N)NC(=O)[C@H](Cc1ccccc1)N

InChI 1/C22H33N5O7S/c1-12(28)18(22(33)34)27-21(32)16(11-17(24)29)26-20(31)15(8-9-35-2)25-19(30)14(23)10-13-6-4-3-5-7-13/h3-7,12,14-16,18,28H,8-11,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)/f/h25-27,33H,24H2

InChI_3D 1S/C22H33N5O7S/c1-12(28)18(22(33)34)27-21(32)16(11-17(24)29)26-20(31)15(8-9-35-2)25-19(30)14(23)10-13-6-4-3-5-7-13/h3-7,12,14-16,18,28H,8-11,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)/t12-,14-,15+,16-,18-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,4,5,16,17,14,15,22,6,18,19,20,7,21,8,9,10,11,24,23,25,26,27,34,28,29,30,31,32,33,35/E:(4,5)(6,7)(33,34)/F:12,13,1,2,3,4,5,16,17,14,15,22,6,18,19,20,7,21,8,9,10,11,24,23,25,26,27,34,28,29,30,31,33,32,35/E:(4,5)(6,7)/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;s7;;s16;s8s14;s9s16;s10s15;s11;s12s21;s7;s18;s8s19;s9s20;s10s21;d7;d8;d9;d10;d11;s11;s22;s13s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s26;s27;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,9.0104,0;0,5.0104,0;-.866,7.5104,0;0,10.0104,0;2.2321,10.8764,0;3.4641,9.0104,0;-4.866,6.5104,0;0,3.0104,0;-1,9.0104,0;-1.866,6.5104,0;-2.866,6.5104,0;0,4.0104,0;-.866,6.5104,0;0,9.0104,0;1.7321,10.0104,0;2.5981,9.5104,0;-2.5,9.8764,0;1,4.0104,0;-.866,5.5104,0;0,8.0104,0;.866,10.5104,0;-2.5,8.1444,0;.866,5.5104,0;-1.7321,8.0104,0;-.866,10.5104,0;3.2321,10.8764,0;1.7321,11.7425,0;2.0981,8.6444,0;-3.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,9.4434,0;3.2141,8.5774,0;3.8971,8.7604,0;-4.866,6.0104,0;-4.866,7.0104,0;-5.366,6.5104,0;-.5,3.0104,0;.5,3.0104,0;-1,8.5104,0;-1,9.5104,0;-1.866,7.0104,0;-1.866,6.0104,0;-2.866,6.0104,0;-2.866,7.0104,0;-.5,4.0104,0;-.366,6.5104,0;.5,9.0104,0;1.4821,9.5774,0;2.8481,9.9434,0;-2.25,10.3094,0;-3,9.8764,0;1.25,4.4434,0;1.25,3.5774,0;-1.299,5.2604,0;.433,7.7604,0;.866,11.0104,0;1.9821,12.1755,0;2.3481,8.2114,0;

Duplicates ChEBI180564_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180564_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180564_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180564_s0_p0.sdf

Formula	C₂₂H₃₃N₅O₇S
MW	511.59
InChIKey	OYTOMTUFQBBMTQ-HOFSTHCJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-4.17
logP	0.678
PSA	239.24
MR	128.657
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.99007
PM7_Total_Energy_ev	-6324.64943
PM7_Electronic_Energy_ev	-61795.35797
PM7_Dipole_Debye	6.52932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.161
PM7_LUMO_Energy_ev	0.188
PM7_COSMO_Area_square_ang	474.98
PM7_COSMO_Volue_cubic_ang	623.46
PM7_Electron_Affinity_ev	-0.188
PM7_Ionization_Energy_ev	8.161
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-3.9865
PM7_Electronigativity_ev	3.9865
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	1.903483321355851
OPENEYE_Name	(2~{S},3~{S})-2-[[(2~{S})-4-amino-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)O)CC(=O)N)CCSC)N
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](O)C)CC(=O)N)NC(=O)[C@H](Cc1ccccc1)N
InChI	1/C22H33N5O7S/c1-12(28)18(22(33)34)27-21(32)16(11-17(24)29)26-20(31)15(8-9-35-2)25-19(30)14(23)10-13-6-4-3-5-7-13/h3-7,12,14-16,18,28H,8-11,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)/f/h25-27,33H,24H2
InChI_3D	1S/C22H33N5O7S/c1-12(28)18(22(33)34)27-21(32)16(11-17(24)29)26-20(31)15(8-9-35-2)25-19(30)14(23)10-13-6-4-3-5-7-13/h3-7,12,14-16,18,28H,8-11,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)/t12-,14-,15+,16-,18-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,4,5,16,17,14,15,22,6,18,19,20,7,21,8,9,10,11,24,23,25,26,27,34,28,29,30,31,32,33,35/E:(4,5)(6,7)(33,34)/F:12,13,1,2,3,4,5,16,17,14,15,22,6,18,19,20,7,21,8,9,10,11,24,23,25,26,27,34,28,29,30,31,33,32,35/E:(4,5)(6,7)/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;s7;;s16;s8s14;s9s16;s10s15;s11;s12s21;s7;s18;s8s19;s9s20;s10s21;d7;d8;d9;d10;d11;s11;s22;s13s17;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s26;s27;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,9.0104,0;0,5.0104,0;-.866,7.5104,0;0,10.0104,0;2.2321,10.8764,0;3.4641,9.0104,0;-4.866,6.5104,0;0,3.0104,0;-1,9.0104,0;-1.866,6.5104,0;-2.866,6.5104,0;0,4.0104,0;-.866,6.5104,0;0,9.0104,0;1.7321,10.0104,0;2.5981,9.5104,0;-2.5,9.8764,0;1,4.0104,0;-.866,5.5104,0;0,8.0104,0;.866,10.5104,0;-2.5,8.1444,0;.866,5.5104,0;-1.7321,8.0104,0;-.866,10.5104,0;3.2321,10.8764,0;1.7321,11.7425,0;2.0981,8.6444,0;-3.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,9.4434,0;3.2141,8.5774,0;3.8971,8.7604,0;-4.866,6.0104,0;-4.866,7.0104,0;-5.366,6.5104,0;-.5,3.0104,0;.5,3.0104,0;-1,8.5104,0;-1,9.5104,0;-1.866,7.0104,0;-1.866,6.0104,0;-2.866,6.0104,0;-2.866,7.0104,0;-.5,4.0104,0;-.366,6.5104,0;.5,9.0104,0;1.4821,9.5774,0;2.8481,9.9434,0;-2.25,10.3094,0;-3,9.8764,0;1.25,4.4434,0;1.25,3.5774,0;-1.299,5.2604,0;.433,7.7604,0;.866,11.0104,0;1.9821,12.1755,0;2.3481,8.2114,0;
Duplicates	ChEBI180564_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180564_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180564_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180564_s0_p0.sdf