CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02597 (2874)

Formula C₁₉H₂₈N₂O₄S

MW 380.5

InChIKey GOIYKVXXGCPHQU-OOPQEEFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 3

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 2.66

logP 2.9637

PSA 134.3

MR 104.796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.36775

PM7_Total_Energy_ev -4443.90615

PM7_Electronic_Energy_ev -37133.05552

PM7_Dipole_Debye 2.15765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 394.57

PM7_COSMO_Volue_cubic_ang 486.98

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 2.863541417165669

OPENEYE_Name (2~{S})-2-[[(2~{S})-3-phenyl-2-[[(2~{S})-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)O)C)NC(=O)C(CCCCC)S

Canonical_SMILES CCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1)S

InChI 1/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/f/h20-21,24H

InChI_3D 1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1

AuxInfo 1/1/N:10,11,13,14,1,15,2,3,4,5,16,12,19,6,17,18,7,8,9,21,20,22,23,24,25,26/E:(7,8)(9,10)(24,25)/F:10,11,13,14,1,15,2,3,4,5,16,12,19,6,17,18,7,8,9,21,20,22,23,25,24,26/E:(7,8)(9,10)/rA:54cCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s10;s13;s14;s15;s7s12;s8s16;s9s11;s8s17;s7s19;d7;d8;d9;s9;s18;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-1.5,4.8764,0;2.5,5.8764,0;-2.5,9.8764,0;3.5,4.8764,0;0,3.0104,0;-2.5,8.8764,0;-2.5,7.8764,0;-2.5,6.8764,0;-2.5,5.8764,0;0,4.0104,0;-2.5,4.8764,0;2.5,4.8764,0;-1,4.0104,0;1.5,4.8764,0;1.5,3.1444,0;-1,5.7425,0;1.634,6.3764,0;3.366,6.3764,0;-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;-2,9.8764,0;-3,9.8764,0;-2.5,10.3764,0;3.5,4.3764,0;3.5,5.3764,0;4,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-3,8.8764,0;-2,8.8764,0;-3,7.8764,0;-2,7.8764,0;-3,6.8764,0;-2,6.8764,0;-3,5.8764,0;-2,5.8764,0;0,4.5104,0;-2.5,4.3764,0;2.5,4.3764,0;-1.25,3.5774,0;1.25,5.3094,0;3.366,6.8764,0;-3.75,4.4434,0;

Duplicates DB02597

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02597.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02597.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02597.sdf

Formula	C₁₉H₂₈N₂O₄S
MW	380.5
InChIKey	GOIYKVXXGCPHQU-OOPQEEFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	3
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	2.66
logP	2.9637
PSA	134.3
MR	104.796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.36775
PM7_Total_Energy_ev	-4443.90615
PM7_Electronic_Energy_ev	-37133.05552
PM7_Dipole_Debye	2.15765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	394.57
PM7_COSMO_Volue_cubic_ang	486.98
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	2.863541417165669
OPENEYE_Name	(2~{S})-2-[[(2~{S})-3-phenyl-2-[[(2~{S})-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)O)C)NC(=O)C(CCCCC)S
Canonical_SMILES	CCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1)S
InChI	1/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/f/h20-21,24H
InChI_3D	1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1
AuxInfo	1/1/N:10,11,13,14,1,15,2,3,4,5,16,12,19,6,17,18,7,8,9,21,20,22,23,24,25,26/E:(7,8)(9,10)(24,25)/F:10,11,13,14,1,15,2,3,4,5,16,12,19,6,17,18,7,8,9,21,20,22,23,25,24,26/E:(7,8)(9,10)/rA:54cCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s10;s13;s14;s15;s7s12;s8s16;s9s11;s8s17;s7s19;d7;d8;d9;s9;s18;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-1.5,4.8764,0;2.5,5.8764,0;-2.5,9.8764,0;3.5,4.8764,0;0,3.0104,0;-2.5,8.8764,0;-2.5,7.8764,0;-2.5,6.8764,0;-2.5,5.8764,0;0,4.0104,0;-2.5,4.8764,0;2.5,4.8764,0;-1,4.0104,0;1.5,4.8764,0;1.5,3.1444,0;-1,5.7425,0;1.634,6.3764,0;3.366,6.3764,0;-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;-2,9.8764,0;-3,9.8764,0;-2.5,10.3764,0;3.5,4.3764,0;3.5,5.3764,0;4,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-3,8.8764,0;-2,8.8764,0;-3,7.8764,0;-2,7.8764,0;-3,6.8764,0;-2,6.8764,0;-3,5.8764,0;-2,5.8764,0;0,4.5104,0;-2.5,4.3764,0;2.5,4.3764,0;-1.25,3.5774,0;1.25,5.3094,0;3.366,6.8764,0;-3.75,4.4434,0;
Duplicates	DB02597
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02597.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02597.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02597.sdf