CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6765 (3038)

Formula C₁₇H₂₄N₂O₄S

MW 352.45

InChIKey FFURXGIJWDIUDN-PRHPPYPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.041

PSA 134.3

MR 95.1822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.87451

PM7_Total_Energy_ev -4143.90095

PM7_Electronic_Energy_ev -32978.9145

PM7_Dipole_Debye 6.38252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 358.53

PM7_COSMO_Volue_cubic_ang 446.24

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -5.3435

PM7_Electronigativity_ev 5.3435

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 3.368289754630176

OPENEYE_Name (2~{S})-4-methyl-2-[[(2~{S})-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)CS

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

InChI 1/C17H24N2O4S/c1-11(2)8-14(17(22)23)19-16(21)13(18-15(20)10-24)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/f/h18-19,22H

InChI_3D 1S/C17H24N2O4S/c1-11(2)8-14(17(22)23)19-16(21)13(18-15(20)10-24)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t13-,14-/m0/s1

AuxInfo 1/1/N:10,11,1,2,3,4,5,14,12,13,17,6,15,16,7,8,9,18,19,20,21,22,23,24/E:(1,2)(4,5)(6,7)(22,23)/F:10,11,1,2,3,4,5,14,12,13,17,6,15,16,7,8,9,18,19,20,21,23,22,24/E:(1,2)(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;;s8s12;s9s14;s10s11s14;s7s15;s8s16;d7;d8;d9;s9;s13;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;1,4.0104,0;3.5,4.8764,0;1.5,6.8764,0;2.5,7.8764,0;0,3.0104,0;-2.5,4.8764,0;2.5,5.8764,0;0,4.0104,0;2.5,4.8764,0;2.5,6.8764,0;-1,4.0104,0;1.5,4.8764,0;-1,5.7425,0;1.5,3.1444,0;4,4.0104,0;4,5.7425,0;-3.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5,6.3764,0;1.5,7.3764,0;1,6.8764,0;2,7.8764,0;3,7.8764,0;2.5,8.3764,0;.5,3.0104,0;-.5,3.0104,0;-2.5,5.3764,0;-2.5,4.3764,0;2,5.8764,0;3,5.8764,0;0,4.5104,0;2.5,4.3764,0;3,6.8764,0;-1.25,3.5774,0;1.25,5.3094,0;4.5,5.7425,0;-3.75,5.3094,0;

Duplicates ChEBI6765

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6765.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6765.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6765.sdf

Formula	C₁₇H₂₄N₂O₄S
MW	352.45
InChIKey	FFURXGIJWDIUDN-PRHPPYPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.041
PSA	134.3
MR	95.1822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.87451
PM7_Total_Energy_ev	-4143.90095
PM7_Electronic_Energy_ev	-32978.9145
PM7_Dipole_Debye	6.38252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	358.53
PM7_COSMO_Volue_cubic_ang	446.24
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-5.3435
PM7_Electronigativity_ev	5.3435
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	3.368289754630176
OPENEYE_Name	(2~{S})-4-methyl-2-[[(2~{S})-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]pentanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)CS
Canonical_SMILES	SCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1
InChI	1/C17H24N2O4S/c1-11(2)8-14(17(22)23)19-16(21)13(18-15(20)10-24)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/f/h18-19,22H
InChI_3D	1S/C17H24N2O4S/c1-11(2)8-14(17(22)23)19-16(21)13(18-15(20)10-24)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t13-,14-/m0/s1
AuxInfo	1/1/N:10,11,1,2,3,4,5,14,12,13,17,6,15,16,7,8,9,18,19,20,21,22,23,24/E:(1,2)(4,5)(6,7)(22,23)/F:10,11,1,2,3,4,5,14,12,13,17,6,15,16,7,8,9,18,19,20,21,23,22,24/E:(1,2)(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;;s8s12;s9s14;s10s11s14;s7s15;s8s16;d7;d8;d9;s9;s13;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;1,4.0104,0;3.5,4.8764,0;1.5,6.8764,0;2.5,7.8764,0;0,3.0104,0;-2.5,4.8764,0;2.5,5.8764,0;0,4.0104,0;2.5,4.8764,0;2.5,6.8764,0;-1,4.0104,0;1.5,4.8764,0;-1,5.7425,0;1.5,3.1444,0;4,4.0104,0;4,5.7425,0;-3.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5,6.3764,0;1.5,7.3764,0;1,6.8764,0;2,7.8764,0;3,7.8764,0;2.5,8.3764,0;.5,3.0104,0;-.5,3.0104,0;-2.5,5.3764,0;-2.5,4.3764,0;2,5.8764,0;3,5.8764,0;0,4.5104,0;2.5,4.3764,0;3,6.8764,0;-1.25,3.5774,0;1.25,5.3094,0;4.5,5.7425,0;-3.75,5.3094,0;
Duplicates	ChEBI6765
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6765.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6765.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6765.sdf