CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02458_p0 (2726)

Formula C₁₆H₁₉N₅O₁₀S

MW 473.41

InChIKey FXEUKVKGTKDDIQ-POPOVFCJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 15

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 1

XLogP3 0

XLogP -4.18

logP 2.0013

PSA 275.76

MR 111.324

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.54951

PM7_Total_Energy_ev -6277.71266

PM7_Electronic_Energy_ev -51170.84246

PM7_Dipole_Debye 8.01758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev -2.271

PM7_COSMO_Area_square_ang 414.27

PM7_COSMO_Volue_cubic_ang 513.11

PM7_Electron_Affinity_ev 2.271

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 7.277

PM7_Global_Hardness_ev 3.6385

PM7_Global_Softness_ev 0.2748385323622372

PM7_Chemical_Potential_ev -5.9095

PM7_Electronigativity_ev 5.9095

PM7_Back_Donation_Energy_ev -0.909625

PM7_Electrophilicity_ev 4.798981757592414

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(c(cc1N(=O)=O)N(=O)=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CSc1ccc(cc1N(=O)=O)N(=O)=O)CC[C@@H](C(=O)O)N

InChI 1/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/f/h18-19,23,26H

InChI_3D 1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1

AuxInfo 1/1/N:1,13,2,11,3,12,14,4,16,15,5,6,7,9,8,10,17,18,19,20,21,22,24,30,23,25,31,26,27,28,29,32/E:(23,24)(26,27)(28,29)(30,31)/F:1,13,2,11,3,12,14,4,16,15,5,6,7,9,8,10,17,18,19,20,21,22,30,24,23,31,25,26,27,28,29,32/E:(28,29)(30,31)/CRV:20.5,21.5/rA:51cCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s7;s9;s11;;s8s14;s10s13;s16;s8s12;s7s15;s4;s5;d7;d8;d9;d10;d20;d20;d21;d21;s9;s10;s6s14;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s30;s31;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-3.2321,3.1444,0;-1.2321,4.8764,0;-.7321,7.4745,0;-5.2321,-.3197,0;-3.7321,2.2783,0;-1.2321,6.6085,0;-4.2321,1.4123,0;-.866,3.5104,0;-1.7321,4.0104,0;-4.7321,.5463,0;-3.866,.0463,0;-1.7321,5.7425,0;-2.2321,3.1444,0;0,-1,0;1.735,2.0001,0;-3.7321,4.0104,0;-.2321,4.8764,0;.2679,7.4745,0;-4.7321,-1.1858,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.2321,8.3405,0;-6.2321,-.3197,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-4.1651,2.5283,0;-3.299,2.0283,0;-.799,6.3585,0;-1.6651,6.8585,0;-4.6651,1.6623,0;-3.799,1.1623,0;-.616,3.9434,0;-1.116,3.0774,0;-2.1651,4.2604,0;-5.1651,.7963,0;-3.866,-.4537,0;-3.433,.2963,0;-2.2321,5.7425,0;-1.9821,2.7114,0;-.9821,8.7735,0;-6.4821,-.7527,0;

Duplicates DB02458_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02458_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02458_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02458_p0.sdf

Formula	C₁₆H₁₉N₅O₁₀S
MW	473.41
InChIKey	FXEUKVKGTKDDIQ-POPOVFCJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	15
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	1
XLogP3	0
XLogP	-4.18
logP	2.0013
PSA	275.76
MR	111.324
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.54951
PM7_Total_Energy_ev	-6277.71266
PM7_Electronic_Energy_ev	-51170.84246
PM7_Dipole_Debye	8.01758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	-2.271
PM7_COSMO_Area_square_ang	414.27
PM7_COSMO_Volue_cubic_ang	513.11
PM7_Electron_Affinity_ev	2.271
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	7.277
PM7_Global_Hardness_ev	3.6385
PM7_Global_Softness_ev	0.2748385323622372
PM7_Chemical_Potential_ev	-5.9095
PM7_Electronigativity_ev	5.9095
PM7_Back_Donation_Energy_ev	-0.909625
PM7_Electrophilicity_ev	4.798981757592414
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(c(cc1N(=O)=O)N(=O)=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSc1ccc(cc1N(=O)=O)N(=O)=O)CC[C@@H](C(=O)O)N
InChI	1/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/f/h18-19,23,26H
InChI_3D	1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1
AuxInfo	1/1/N:1,13,2,11,3,12,14,4,16,15,5,6,7,9,8,10,17,18,19,20,21,22,24,30,23,25,31,26,27,28,29,32/E:(23,24)(26,27)(28,29)(30,31)/F:1,13,2,11,3,12,14,4,16,15,5,6,7,9,8,10,17,18,19,20,21,22,30,24,23,31,25,26,27,28,29,32/E:(28,29)(30,31)/CRV:20.5,21.5/rA:51cCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s7;s9;s11;;s8s14;s10s13;s16;s8s12;s7s15;s4;s5;d7;d8;d9;d10;d20;d20;d21;d21;s9;s10;s6s14;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s30;s31;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-3.2321,3.1444,0;-1.2321,4.8764,0;-.7321,7.4745,0;-5.2321,-.3197,0;-3.7321,2.2783,0;-1.2321,6.6085,0;-4.2321,1.4123,0;-.866,3.5104,0;-1.7321,4.0104,0;-4.7321,.5463,0;-3.866,.0463,0;-1.7321,5.7425,0;-2.2321,3.1444,0;0,-1,0;1.735,2.0001,0;-3.7321,4.0104,0;-.2321,4.8764,0;.2679,7.4745,0;-4.7321,-1.1858,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.2321,8.3405,0;-6.2321,-.3197,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-4.1651,2.5283,0;-3.299,2.0283,0;-.799,6.3585,0;-1.6651,6.8585,0;-4.6651,1.6623,0;-3.799,1.1623,0;-.616,3.9434,0;-1.116,3.0774,0;-2.1651,4.2604,0;-5.1651,.7963,0;-3.866,-.4537,0;-3.433,.2963,0;-2.2321,5.7425,0;-1.9821,2.7114,0;-.9821,8.7735,0;-6.4821,-.7527,0;
Duplicates	DB02458_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02458_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02458_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02458_p0.sdf