CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8927_p0_t0 (4013)

Formula C₁₆H₁₉N₅O₁₀S

MW 473.41

InChIKey FXEUKVKGTKDDIQ-POPOVFCJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 53

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 -7.4

logP 1.7841

PSA 283.44

MR 108.163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.35831

PM7_Total_Energy_ev -6277.6875

PM7_Electronic_Energy_ev -51395.29011

PM7_Dipole_Debye 6.83544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -2.207

PM7_COSMO_Area_square_ang 408.98

PM7_COSMO_Volue_cubic_ang 517.73

PM7_Electron_Affinity_ev 2.207

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 7.217

PM7_Global_Hardness_ev 3.6085

PM7_Global_Softness_ev 0.2771234585007621

PM7_Chemical_Potential_ev -5.8155

PM7_Electronigativity_ev 5.8155

PM7_Back_Donation_Energy_ev -0.902125

PM7_Electrophilicity_ev 4.686163260357489

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(cc1[N+](=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(cc1[N](=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/C16H21N5O10S/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)(H,28,29)(H,30,31)/t9-,10-/m0/s1

AuxInfo 1/1/N:1,13,2,11,3,12,14,4,16,15,5,6,7,9,8,10,17,18,19,20,21,24,26,30,25,27,31,22,28,23,29,32/E:(23,24)(26,27)(28,29)(30,31)/F:1,13,2,11,3,12,14,4,16,15,5,6,7,9,8,10,17,18,19,20,21,24,30,26,25,31,27,22,28,23,29,32/E:(28,29)(30,31)/CRV:20.5,21.5/rA:51cCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s7;s9;s11;;s8s14;s10s13;s16;s8s12;s7s15;s4;s5;s20;s21;d7;d8;d9;d10;d20;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;.866,-1.5,0;1.7379,3.0001,0;-3.7321,4.0104,0;-.2321,4.8764,0;.2679,7.4745,0;-4.7321,-1.1858,0;-.866,-1.5,0;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 ChEBI8927_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8927_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8927_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8927_p0_t0.sdf

Formula	C₁₆H₁₉N₅O₁₀S
MW	473.41
InChIKey	FXEUKVKGTKDDIQ-POPOVFCJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	53
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	-7.4
logP	1.7841
PSA	283.44
MR	108.163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.35831
PM7_Total_Energy_ev	-6277.6875
PM7_Electronic_Energy_ev	-51395.29011
PM7_Dipole_Debye	6.83544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-2.207
PM7_COSMO_Area_square_ang	408.98
PM7_COSMO_Volue_cubic_ang	517.73
PM7_Electron_Affinity_ev	2.207
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	7.217
PM7_Global_Hardness_ev	3.6085
PM7_Global_Softness_ev	0.2771234585007621
PM7_Chemical_Potential_ev	-5.8155
PM7_Electronigativity_ev	5.8155
PM7_Back_Donation_Energy_ev	-0.902125
PM7_Electrophilicity_ev	4.686163260357489
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(cc1[N+](=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(cc1[N](=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/C16H21N5O10S/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)(H,28,29)(H,30,31)/t9-,10-/m0/s1
AuxInfo	1/1/N:1,13,2,11,3,12,14,4,16,15,5,6,7,9,8,10,17,18,19,20,21,24,26,30,25,27,31,22,28,23,29,32/E:(23,24)(26,27)(28,29)(30,31)/F:1,13,2,11,3,12,14,4,16,15,5,6,7,9,8,10,17,18,19,20,21,24,30,26,25,31,27,22,28,23,29,32/E:(28,29)(30,31)/CRV:20.5,21.5/rA:51cCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s7;s9;s11;;s8s14;s10s13;s16;s8s12;s7s15;s4;s5;s20;s21;d7;d8;d9;d10;d20;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;.866,-1.5,0;1.7379,3.0001,0;-3.7321,4.0104,0;-.2321,4.8764,0;.2679,7.4745,0;-4.7321,-1.1858,0;-.866,-1.5,0;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	ChEBI8927_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8927_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8927_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8927_p0_t0.sdf