CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194314 (107577)

Formula C₂₁H₃₀N₃O₅S

MW 436.55

InChIKey PRQROPMIIGLWRP-DMGWRXEJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 3.0057

PSA 149.9

MR 117.463

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.88892

PM7_Total_Energy_ev -5200.106

PM7_Electronic_Energy_ev -47533.81233

PM7_Dipole_Debye 15.08271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.331

PM7_LUMO_Energy_ev 2.304

PM7_COSMO_Area_square_ang 420.73

PM7_COSMO_Volue_cubic_ang 557.11

PM7_Electron_Affinity_ev -2.304

PM7_Ionization_Energy_ev 5.331

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -1.5135

PM7_Electronigativity_ev 1.5135

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 0.3000238703339882

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-formamido-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC=O

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

InChI 1/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/p-1/fC21H30N3O5S/h22-24H/q-1

InChI_3D 1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,15,17,16,14,7,21,6,18,19,20,8,9,10,22,23,24,26,27,28,25,29,30/E:(1,2)(5,6)(7,8)(28,29)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;;s15;s8s15;s9s16;s10s14;s11s12s16;s7s18;s8s19;s9s20;s10;d7;d8;d9;d10;s13s17;s1;s2;s3;s4;s5;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,10.5104,0;1.7321,8.0104,0;.866,5.5104,0;-1,4.0104,0;-1.134,7.5104,0;-2.134,6.5104,0;5.7321,9.0104,0;0,3.0104,0;2.7321,9.0104,0;-.134,6.5104,0;3.7321,9.0104,0;1.7321,9.0104,0;.866,6.5104,0;0,4.0104,0;-1.134,6.5104,0;1.7321,10.0104,0;.866,7.5104,0;0,5.0104,0;-1.5,4.8764,0;.866,11.5104,0;2.5981,7.5104,0;1.732,5.0104,0;-1.5,3.1444,0;4.7321,9.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,10.2604,0;-.634,7.5104,0;-1.634,7.5104,0;-1.134,8.0104,0;-2.134,7.0104,0;-2.134,6.0104,0;-2.634,6.5104,0;5.7321,8.5104,0;5.7321,9.5104,0;6.2321,9.0104,0;.5,3.0104,0;-.5,3.0104,0;2.7321,9.5104,0;2.7321,8.5104,0;-.134,7.0104,0;-.134,6.0104,0;3.7321,8.5104,0;3.7321,9.5104,0;1.2321,9.0104,0;1.366,6.5104,0;.5,4.0104,0;-1.134,6.0104,0;2.1651,10.2604,0;.433,7.7604,0;-.433,5.2604,0;

Duplicates ChEBI194314

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194314.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194314.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194314.sdf

Formula	C₂₁H₃₀N₃O₅S
MW	436.55
InChIKey	PRQROPMIIGLWRP-DMGWRXEJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	3.0057
PSA	149.9
MR	117.463
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.88892
PM7_Total_Energy_ev	-5200.106
PM7_Electronic_Energy_ev	-47533.81233
PM7_Dipole_Debye	15.08271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.331
PM7_LUMO_Energy_ev	2.304
PM7_COSMO_Area_square_ang	420.73
PM7_COSMO_Volue_cubic_ang	557.11
PM7_Electron_Affinity_ev	-2.304
PM7_Ionization_Energy_ev	5.331
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-1.5135
PM7_Electronigativity_ev	1.5135
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	0.3000238703339882
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-formamido-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC=O
Canonical_SMILES	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)NC=O
InChI	1/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/p-1/fC21H30N3O5S/h22-24H/q-1
InChI_3D	1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,15,17,16,14,7,21,6,18,19,20,8,9,10,22,23,24,26,27,28,25,29,30/E:(1,2)(5,6)(7,8)(28,29)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;;s15;s8s15;s9s16;s10s14;s11s12s16;s7s18;s8s19;s9s20;s10;d7;d8;d9;d10;s13s17;s1;s2;s3;s4;s5;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,10.5104,0;1.7321,8.0104,0;.866,5.5104,0;-1,4.0104,0;-1.134,7.5104,0;-2.134,6.5104,0;5.7321,9.0104,0;0,3.0104,0;2.7321,9.0104,0;-.134,6.5104,0;3.7321,9.0104,0;1.7321,9.0104,0;.866,6.5104,0;0,4.0104,0;-1.134,6.5104,0;1.7321,10.0104,0;.866,7.5104,0;0,5.0104,0;-1.5,4.8764,0;.866,11.5104,0;2.5981,7.5104,0;1.732,5.0104,0;-1.5,3.1444,0;4.7321,9.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,10.2604,0;-.634,7.5104,0;-1.634,7.5104,0;-1.134,8.0104,0;-2.134,7.0104,0;-2.134,6.0104,0;-2.634,6.5104,0;5.7321,8.5104,0;5.7321,9.5104,0;6.2321,9.0104,0;.5,3.0104,0;-.5,3.0104,0;2.7321,9.5104,0;2.7321,8.5104,0;-.134,7.0104,0;-.134,6.0104,0;3.7321,8.5104,0;3.7321,9.5104,0;1.2321,9.0104,0;1.366,6.5104,0;.5,4.0104,0;-1.134,6.0104,0;2.1651,10.2604,0;.433,7.7604,0;-.433,5.2604,0;
Duplicates	ChEBI194314
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194314.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194314.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194314.sdf