CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190698 (104615)

Formula C₂₂H₃₆N₅O₄S

MW 466.62

InChIKey JIJRURCWBONLPN-YBTNBDONNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 1.0829

PSA 183.33

MR 126.982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.50541

PM7_Total_Energy_ev -5472.93631

PM7_Electronic_Energy_ev -53633.4231

PM7_Dipole_Debye 18.26042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.412

PM7_LUMO_Energy_ev -3.635

PM7_COSMO_Area_square_ang 455.55

PM7_COSMO_Volue_cubic_ang 607.92

PM7_Electron_Affinity_ev 3.635

PM7_Ionization_Energy_ev 10.412

PM7_Energy_Gap_ev 6.777

PM7_Global_Hardness_ev 3.3885

PM7_Global_Softness_ev 0.29511583296443855

PM7_Chemical_Potential_ev -7.0235

PM7_Electronigativity_ev 7.0235

PM7_Back_Donation_Energy_ev -0.847125

PM7_Electrophilicity_ev 7.278965951010772

OPENEYE_Name [(1~{S})-1-benzyl-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)[NH3+]

Canonical_SMILES CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)[NH3+])CC(C)C

InChI 1/C22H35N5O4S/c1-14(2)11-18(22(31)27-17(20(24)29)9-10-32-3)26-19(28)13-25-21(30)16(23)12-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,23H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)(H,27,31)/p+1/fC22H36N5O4S/h23,25-27H,24H2/q+1

InChI_3D 1S/C22H35N5O4S/c1-14(2)11-18(22(31)27-17(20(24)29)9-10-32-3)26-19(28)13-25-21(30)16(23)12-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,23H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)(H,27,31)/p+1/t16-,17-,18-/m0/s1

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,16,18,17,14,15,22,6,21,19,20,7,8,10,9,27,23,24,25,26,28,29,31,30,32/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;s7;;;s16;s8s16;s9s17;s10s14;s11s12s17;s8;s10s15;s7s20;s9s19;s21;d7;d8;d9;d10;s13s18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.866,6.5104,0;-2.2321,10.6085,0;-1.7321,8.0104,0;-1,4.0104,0;-4.7321,7.0104,0;-5.7321,8.0104,0;1.732,11.7424,0;0,3.0104,0;-1.866,5.5104,0;-.866,10.2424,0;-3.7321,8.0104,0;0,10.7424,0;-1.7321,9.7424,0;-2.7321,8.0104,0;-1,3.0104,0;-4.7321,8.0104,0;-3.2321,10.6085,0;-1.866,4.5104,0;-2.7321,7.0104,0;-1.2321,8.8764,0;-2,3.0104,0;-1,7.0104,0;-1.7321,11.4745,0;-1.2321,7.1444,0;-.134,4.5104,0;.866,11.2424,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2321,7.0104,0;-4.2321,7.0104,0;-4.7321,6.5104,0;-5.7321,7.5104,0;-5.7321,8.5104,0;-6.2321,8.0104,0;1.9821,11.3094,0;1.482,12.1755,0;2.1651,11.9924,0;0,3.5104,0;.5,3.0104,0;-1.366,5.5104,0;-2.366,5.5104,0;-.616,9.8094,0;-1.116,10.6755,0;-3.7321,7.5104,0;-3.7321,8.5104,0;.25,10.3094,0;-.25,11.1755,0;-2.1651,9.4924,0;-2.7321,8.5104,0;-1,2.5104,0;-4.7321,8.5104,0;-3.4821,10.1755,0;-3.4821,11.0415,0;-2.299,4.2604,0;-3.1651,6.7604,0;-.7321,8.8764,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;

Duplicates ChEBI190698;ChEBI191175_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190698.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190698.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190698.sdf

Formula	C₂₂H₃₆N₅O₄S
MW	466.62
InChIKey	JIJRURCWBONLPN-YBTNBDONNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	1.0829
PSA	183.33
MR	126.982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.50541
PM7_Total_Energy_ev	-5472.93631
PM7_Electronic_Energy_ev	-53633.4231
PM7_Dipole_Debye	18.26042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.412
PM7_LUMO_Energy_ev	-3.635
PM7_COSMO_Area_square_ang	455.55
PM7_COSMO_Volue_cubic_ang	607.92
PM7_Electron_Affinity_ev	3.635
PM7_Ionization_Energy_ev	10.412
PM7_Energy_Gap_ev	6.777
PM7_Global_Hardness_ev	3.3885
PM7_Global_Softness_ev	0.29511583296443855
PM7_Chemical_Potential_ev	-7.0235
PM7_Electronigativity_ev	7.0235
PM7_Back_Donation_Energy_ev	-0.847125
PM7_Electrophilicity_ev	7.278965951010772
OPENEYE_Name	[(1~{S})-1-benzyl-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)[NH3+]
Canonical_SMILES	CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)[NH3+])CC(C)C
InChI	1/C22H35N5O4S/c1-14(2)11-18(22(31)27-17(20(24)29)9-10-32-3)26-19(28)13-25-21(30)16(23)12-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,23H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)(H,27,31)/p+1/fC22H36N5O4S/h23,25-27H,24H2/q+1
InChI_3D	1S/C22H35N5O4S/c1-14(2)11-18(22(31)27-17(20(24)29)9-10-32-3)26-19(28)13-25-21(30)16(23)12-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,23H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)(H,27,31)/p+1/t16-,17-,18-/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,16,18,17,14,15,22,6,21,19,20,7,8,10,9,27,23,24,25,26,28,29,31,30,32/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;s7;;;s16;s8s16;s9s17;s10s14;s11s12s17;s8;s10s15;s7s20;s9s19;s21;d7;d8;d9;d10;s13s18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.866,6.5104,0;-2.2321,10.6085,0;-1.7321,8.0104,0;-1,4.0104,0;-4.7321,7.0104,0;-5.7321,8.0104,0;1.732,11.7424,0;0,3.0104,0;-1.866,5.5104,0;-.866,10.2424,0;-3.7321,8.0104,0;0,10.7424,0;-1.7321,9.7424,0;-2.7321,8.0104,0;-1,3.0104,0;-4.7321,8.0104,0;-3.2321,10.6085,0;-1.866,4.5104,0;-2.7321,7.0104,0;-1.2321,8.8764,0;-2,3.0104,0;-1,7.0104,0;-1.7321,11.4745,0;-1.2321,7.1444,0;-.134,4.5104,0;.866,11.2424,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2321,7.0104,0;-4.2321,7.0104,0;-4.7321,6.5104,0;-5.7321,7.5104,0;-5.7321,8.5104,0;-6.2321,8.0104,0;1.9821,11.3094,0;1.482,12.1755,0;2.1651,11.9924,0;0,3.5104,0;.5,3.0104,0;-1.366,5.5104,0;-2.366,5.5104,0;-.616,9.8094,0;-1.116,10.6755,0;-3.7321,7.5104,0;-3.7321,8.5104,0;.25,10.3094,0;-.25,11.1755,0;-2.1651,9.4924,0;-2.7321,8.5104,0;-1,2.5104,0;-4.7321,8.5104,0;-3.4821,10.1755,0;-3.4821,11.0415,0;-2.299,4.2604,0;-3.1651,6.7604,0;-.7321,8.8764,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;
Duplicates	ChEBI190698;ChEBI191175_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190698.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190698.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190698.sdf