CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34101_s0_p0_t1 (10671)

Formula C₂₀H₂₃N₄O₉S

MW 495.48

InChIKey SFJZEQDXMXSLGC-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 -323.55679

PM7_Total_Energy_ev -6346.41164

PM7_Electronic_Energy_ev -56830.12702

PM7_Dipole_Debye 7.5847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.429

PM7_LUMO_Energy_ev 0.984

PM7_COSMO_Area_square_ang 418.14

PM7_COSMO_Volue_cubic_ang 533.44

PM7_Electron_Affinity_ev -0.984

PM7_Ionization_Energy_ev 6.429

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -2.7225

PM7_Electronigativity_ev 2.7225

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 0.999865944961554

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

SMILES c1cc2c(c(c1)N(=O)=O)C=CC(C2O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H]1C=Cc2c([C@@H]1O)cccc2N(=O)=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C20H24N4O9S/c21-12(20(30)31)5-7-16(25)23-13(19(29)22-8-17(26)27)9-34-15-6-4-10-11(18(15)28)2-1-3-14(10)24(32)33/h1-4,6,12-13,15,18,28H,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/c21-12(20(30)31)5-7-16(25)23-13(19(29)22-8-17(26)27)9-34-15-6-4-10-11(18(15)28)2-1-3-14(10)24(32)33/h1-4,6,12-13,15,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p+1/t12-,13-,15-,18-/m0/s1

AuxInfo 1/1/N:1,2,3,7,17,8,15,16,18,4,5,20,19,6,14,9,11,13,10,12,24,21,22,23,27,25,29,33,28,26,30,31,32,34/E:(26,27)(30,31)(32,33)/F:m/E:m/CRV:24.5/rA:57cCCCCCCCCCCCCCCCCCCCCNNNN+O-O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;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:0,1.0057,0;.8679,1.5135,0;;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;5.8696,3.2047,0;5.0984,5.4713,0;5.1399,8.1167,0;9.0307,3.1182,0;2.6012,1.5124,0;3.4735,1.0079,0;6.8092,2.8627,0;4.7978,7.1771,0;7.7489,2.5206,0;4.4142,3.592,0;4.7563,4.5317,0;8.6886,2.1785,0;4.4557,6.2374,0;5.696,4.1896,0;.8676,-1.4978,0;9.6282,1.8364,0;4.4971,8.8828,0;10.0155,3.2917,0;5.1035,2.562,0;6.0832,5.6449,0;6.1247,8.2903,0;8.3879,3.8842,0;1.7334,-1.9981,0;.0014,-1.9975,0;1.9555,2.276,0;4.0722,2.6523,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;6.6382,2.3928,0;6.9803,3.3325,0;5.2676,7.006,0;4.3279,7.3481,0;7.5779,2.0507,0;7.92,2.9904,0;4.8841,3.4209,0;3.9444,3.763,0;4.2865,4.7027,0;8.5175,1.7086,0;3.9633,6.1506,0;6.079,4.5109,0;9.7993,2.3062,0;9.4572,1.3666,0;10.0981,1.6654,0;2.1247,2.7465,0;

Duplicates ChEBI34101_s0_p0_t1;ChEBI34101_s0_p7_t0;ChEBI34101_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34101_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34101_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34101_s0_p0_t1.sdf

Formula	C₂₀H₂₃N₄O₉S
MW	495.48
InChIKey	SFJZEQDXMXSLGC-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	-323.55679
PM7_Total_Energy_ev	-6346.41164
PM7_Electronic_Energy_ev	-56830.12702
PM7_Dipole_Debye	7.5847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.429
PM7_LUMO_Energy_ev	0.984
PM7_COSMO_Area_square_ang	418.14
PM7_COSMO_Volue_cubic_ang	533.44
PM7_Electron_Affinity_ev	-0.984
PM7_Ionization_Energy_ev	6.429
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-2.7225
PM7_Electronigativity_ev	2.7225
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	0.999865944961554
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-1-hydroxy-5-nitro-1,2-dihydronaphthalen-2-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc2c(c(c1)N(=O)=O)C=CC(C2O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H]1C=Cc2c([C@@H]1O)cccc2N(=O)=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C20H24N4O9S/c21-12(20(30)31)5-7-16(25)23-13(19(29)22-8-17(26)27)9-34-15-6-4-10-11(18(15)28)2-1-3-14(10)24(32)33/h1-4,6,12-13,15,18,28H,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/c21-12(20(30)31)5-7-16(25)23-13(19(29)22-8-17(26)27)9-34-15-6-4-10-11(18(15)28)2-1-3-14(10)24(32)33/h1-4,6,12-13,15,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p+1/t12-,13-,15-,18-/m0/s1
AuxInfo	1/1/N:1,2,3,7,17,8,15,16,18,4,5,20,19,6,14,9,11,13,10,12,24,21,22,23,27,25,29,33,28,26,30,31,32,34/E:(26,27)(30,31)(32,33)/F:m/E:m/CRV:24.5/rA:57cCCCCCCCCCCCCCCCCCCCCNNNN+O-O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;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:0,1.0057,0;.8679,1.5135,0;;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;5.8696,3.2047,0;5.0984,5.4713,0;5.1399,8.1167,0;9.0307,3.1182,0;2.6012,1.5124,0;3.4735,1.0079,0;6.8092,2.8627,0;4.7978,7.1771,0;7.7489,2.5206,0;4.4142,3.592,0;4.7563,4.5317,0;8.6886,2.1785,0;4.4557,6.2374,0;5.696,4.1896,0;.8676,-1.4978,0;9.6282,1.8364,0;4.4971,8.8828,0;10.0155,3.2917,0;5.1035,2.562,0;6.0832,5.6449,0;6.1247,8.2903,0;8.3879,3.8842,0;1.7334,-1.9981,0;.0014,-1.9975,0;1.9555,2.276,0;4.0722,2.6523,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.6037,-.9989,0;3.9078,-.2479,0;2.922,1.8959,0;3.966,.9214,0;6.6382,2.3928,0;6.9803,3.3325,0;5.2676,7.006,0;4.3279,7.3481,0;7.5779,2.0507,0;7.92,2.9904,0;4.8841,3.4209,0;3.9444,3.763,0;4.2865,4.7027,0;8.5175,1.7086,0;3.9633,6.1506,0;6.079,4.5109,0;9.7993,2.3062,0;9.4572,1.3666,0;10.0981,1.6654,0;2.1247,2.7465,0;
Duplicates	ChEBI34101_s0_p0_t1;ChEBI34101_s0_p7_t0;ChEBI34101_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34101_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34101_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34101_s0_p0_t1.sdf