CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34102_s0_p0_t1 (10673)

Formula C₂₀H₂₃N₄O₉S

MW 495.48

InChIKey FCTXJUPCCZHZHU-SCCWBCGNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -2.99

logP 0.2227

PSA 251.79

MR 123.349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.7492

PM7_Total_Energy_ev -6346.00362

PM7_Electronic_Energy_ev -57036.84008

PM7_Dipole_Debye 25.44495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.573

PM7_LUMO_Energy_ev 0.449

PM7_COSMO_Area_square_ang 423.34

PM7_COSMO_Volue_cubic_ang 540.57

PM7_Electron_Affinity_ev -0.449

PM7_Ionization_Energy_ev 5.573

PM7_Energy_Gap_ev 6.022

PM7_Global_Hardness_ev 3.011

PM7_Global_Softness_ev 0.33211557622052473

PM7_Chemical_Potential_ev -2.562

PM7_Electronigativity_ev 2.562

PM7_Back_Donation_Energy_ev -0.75275

PM7_Electrophilicity_ev 1.0899774161408171

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{R})-1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc2c(c(c1)N(=O)=O)C(C(C=C2)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CS[C@@H]1C=Cc2c([C@@H]1O)c(ccc2)N(=O)=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-1/fC20H23N4O9S/h21-23H/q-1

InChI_3D 1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p+1/t11-,12-,14+,18+/m0/s1

AuxInfo 1/1/N:1,2,3,7,17,8,15,16,18,4,20,19,6,14,9,11,5,13,10,12,24,21,22,23,27,25,29,33,28,26,30,31,32,34/E:(26,27)(30,31)(32,33)/F:m/E:m/CRV:24.5/rA:57cCCCCCCCCCCCCCCCCCCCCNNNN+O-O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;;;;;s5;s8s13;s9;s11;s15;;s10s18;s12s17;s10s16;s9s19;s6;s20;s11;s12;d9;d10;d11;d12;d23;d23;s13;s14s18;s1;s2;s3;s7;s8;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s24;s33;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;5.613,2.5,0;4.8418,4.7666,0;4.8833,7.412,0;8.7741,2.4134,0;2.6012,1.5124,0;3.4735,1.0079,0;6.5527,2.1579,0;4.5412,6.4723,0;7.4923,1.8158,0;4.1577,2.8872,0;4.4998,3.8269,0;8.432,1.4737,0;4.1991,5.5327,0;5.4394,3.4848,0;.8679,3.2635,0;9.3717,1.1316,0;4.2406,8.1781,0;9.7589,2.587,0;4.8469,1.8573,0;5.8267,4.9402,0;5.8681,7.5856,0;8.1314,3.1795,0;.0019,3.7635,0;1.7339,3.7635,0;1.9555,2.276,0;3.8156,1.9476,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;6.3816,1.6881,0;6.7237,2.6277,0;5.011,6.3013,0;4.0714,6.6434,0;7.3213,1.346,0;7.6634,2.2857,0;4.6275,2.7162,0;3.6878,3.0583,0;4.0299,3.9979,0;8.261,1.0039,0;3.7067,5.4459,0;5.8225,3.8062,0;9.2006,.6618,0;9.5427,1.6015,0;9.8415,.9606,0;2.1247,2.7465,0;

Duplicates ChEBI34102_s0_p0_t1;ChEBI34102_s0_p7_t0;ChEBI34102_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34102_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34102_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34102_s0_p0_t1.sdf

Formula	C₂₀H₂₃N₄O₉S
MW	495.48
InChIKey	FCTXJUPCCZHZHU-SCCWBCGNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-2.99
logP	0.2227
PSA	251.79
MR	123.349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.7492
PM7_Total_Energy_ev	-6346.00362
PM7_Electronic_Energy_ev	-57036.84008
PM7_Dipole_Debye	25.44495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.573
PM7_LUMO_Energy_ev	0.449
PM7_COSMO_Area_square_ang	423.34
PM7_COSMO_Volue_cubic_ang	540.57
PM7_Electron_Affinity_ev	-0.449
PM7_Ionization_Energy_ev	5.573
PM7_Energy_Gap_ev	6.022
PM7_Global_Hardness_ev	3.011
PM7_Global_Softness_ev	0.33211557622052473
PM7_Chemical_Potential_ev	-2.562
PM7_Electronigativity_ev	2.562
PM7_Back_Donation_Energy_ev	-0.75275
PM7_Electrophilicity_ev	1.0899774161408171
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{R})-1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc2c(c(c1)N(=O)=O)C(C(C=C2)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@@H]1C=Cc2c([C@@H]1O)c(ccc2)N(=O)=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-1/fC20H23N4O9S/h21-23H/q-1
InChI_3D	1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p+1/t11-,12-,14+,18+/m0/s1
AuxInfo	1/1/N:1,2,3,7,17,8,15,16,18,4,20,19,6,14,9,11,5,13,10,12,24,21,22,23,27,25,29,33,28,26,30,31,32,34/E:(26,27)(30,31)(32,33)/F:m/E:m/CRV:24.5/rA:57cCCCCCCCCCCCCCCCCCCCCNNNN+O-O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;;;;;s5;s8s13;s9;s11;s15;;s10s18;s12s17;s10s16;s9s19;s6;s20;s11;s12;d9;d10;d11;d12;d23;d23;s13;s14s18;s1;s2;s3;s7;s8;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s24;s24;s33;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;5.613,2.5,0;4.8418,4.7666,0;4.8833,7.412,0;8.7741,2.4134,0;2.6012,1.5124,0;3.4735,1.0079,0;6.5527,2.1579,0;4.5412,6.4723,0;7.4923,1.8158,0;4.1577,2.8872,0;4.4998,3.8269,0;8.432,1.4737,0;4.1991,5.5327,0;5.4394,3.4848,0;.8679,3.2635,0;9.3717,1.1316,0;4.2406,8.1781,0;9.7589,2.587,0;4.8469,1.8573,0;5.8267,4.9402,0;5.8681,7.5856,0;8.1314,3.1795,0;.0019,3.7635,0;1.7339,3.7635,0;1.9555,2.276,0;3.8156,1.9476,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;6.3816,1.6881,0;6.7237,2.6277,0;5.011,6.3013,0;4.0714,6.6434,0;7.3213,1.346,0;7.6634,2.2857,0;4.6275,2.7162,0;3.6878,3.0583,0;4.0299,3.9979,0;8.261,1.0039,0;3.7067,5.4459,0;5.8225,3.8062,0;9.2006,.6618,0;9.5427,1.6015,0;9.8415,.9606,0;2.1247,2.7465,0;
Duplicates	ChEBI34102_s0_p0_t1;ChEBI34102_s0_p7_t0;ChEBI34102_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34102_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34102_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34102_s0_p0_t1.sdf