CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34103_s0_p0_t1 (10675)

Formula C₂₀H₂₃N₄O₉S

MW 495.48

InChIKey RQCSOWVLCHNLLC-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 -315.51644

PM7_Total_Energy_ev -6346.16472

PM7_Electronic_Energy_ev -56517.32883

PM7_Dipole_Debye 17.41713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.072

PM7_LUMO_Energy_ev 0.402

PM7_COSMO_Area_square_ang 423.46

PM7_COSMO_Volue_cubic_ang 551.1

PM7_Electron_Affinity_ev -0.402

PM7_Ionization_Energy_ev 6.072

PM7_Energy_Gap_ev 6.474

PM7_Global_Hardness_ev 3.237

PM7_Global_Softness_ev 0.3089280197713933

PM7_Chemical_Potential_ev -2.835

PM7_Electronigativity_ev 2.835

PM7_Back_Donation_Energy_ev -0.80925

PM7_Electrophilicity_ev 1.241462001853568

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

SMILES c1cc2c(c(c1)N(=O)=O)C(C(C=C2)O)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]1[C@H](O)C=Cc2c1c(ccc2)N(=O)=O)CC[C@@H](C(=O)O)[NH3+]

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

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

AuxInfo 1/1/N:1,2,3,7,17,8,15,16,18,4,20,19,6,14,9,11,5,13,10,12,24,21,22,23,33,27,25,29,28,26,30,31,32,34/E:(27,28)(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;s14;s13s18;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;6.2322,3.5153,0;3.759,4.4551,0;2.3971,6.7234,0;9.1749,2.3575,0;2.6012,1.5124,0;3.4735,1.0079,0;6.9993,2.8737,0;3.1641,6.0818,0;7.7663,2.2321,0;3.8844,3.0465,0;4.526,3.8135,0;8.5333,1.5905,0;3.9312,5.4402,0;5.2931,3.1719,0;.8679,2.5135,0;9.3003,.9489,0;2.5692,7.7085,0;8.8315,3.2967,0;6.4044,4.5004,0;2.8198,4.1116,0;1.4579,6.3799,0;10.16,2.1854,0;.0019,3.0135,0;1.7339,3.0135,0;4.4584,.8349,0;3.2428,2.2794,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;2.6037,-.9989,0;3.9078,-.2479,0;2.2783,1.8942,0;3.6445,1.4777,0;7.3201,3.2572,0;6.6785,2.4902,0;2.8433,5.6983,0;3.4849,6.4653,0;8.0871,2.6156,0;7.4455,1.8486,0;3.5009,3.3673,0;4.2679,2.7256,0;4.8469,4.197,0;8.2125,1.207,0;4.4007,5.6119,0;5.207,2.6793,0;8.9795,.5654,0;9.6212,1.3324,0;9.6839,.6281,0;4.7796,1.2181,0;

Duplicates ChEBI34103_s0_p0_t1;ChEBI34103_s0_p7_t0;ChEBI34103_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34103_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34103_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34103_s0_p0_t1.sdf

Formula	C₂₀H₂₃N₄O₉S
MW	495.48
InChIKey	RQCSOWVLCHNLLC-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	-315.51644
PM7_Total_Energy_ev	-6346.16472
PM7_Electronic_Energy_ev	-56517.32883
PM7_Dipole_Debye	17.41713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.072
PM7_LUMO_Energy_ev	0.402
PM7_COSMO_Area_square_ang	423.46
PM7_COSMO_Volue_cubic_ang	551.1
PM7_Electron_Affinity_ev	-0.402
PM7_Ionization_Energy_ev	6.072
PM7_Energy_Gap_ev	6.474
PM7_Global_Hardness_ev	3.237
PM7_Global_Softness_ev	0.3089280197713933
PM7_Chemical_Potential_ev	-2.835
PM7_Electronigativity_ev	2.835
PM7_Back_Donation_Energy_ev	-0.80925
PM7_Electrophilicity_ev	1.241462001853568
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{R})-2-hydroxy-8-nitro-1,2-dihydronaphthalen-1-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc2c(c(c1)N(=O)=O)C(C(C=C2)O)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]1[C@H](O)C=Cc2c1c(ccc2)N(=O)=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C20H24N4O9S/c21-11(20(30)31)5-7-15(26)23-12(19(29)22-8-16(27)28)9-34-18-14(25)6-4-10-2-1-3-13(17(10)18)24(32)33/h1-4,6,11-12,14,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-1/fC20H23N4O9S/h21-23H/q-1
InChI_3D	1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(26)23-12(19(29)22-8-16(27)28)9-34-18-14(25)6-4-10-2-1-3-13(17(10)18)24(32)33/h1-4,6,11-12,14,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p+1/t11-,12-,14+,18+/m0/s1
AuxInfo	1/1/N:1,2,3,7,17,8,15,16,18,4,20,19,6,14,9,11,5,13,10,12,24,21,22,23,33,27,25,29,28,26,30,31,32,34/E:(27,28)(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;s14;s13s18;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;6.2322,3.5153,0;3.759,4.4551,0;2.3971,6.7234,0;9.1749,2.3575,0;2.6012,1.5124,0;3.4735,1.0079,0;6.9993,2.8737,0;3.1641,6.0818,0;7.7663,2.2321,0;3.8844,3.0465,0;4.526,3.8135,0;8.5333,1.5905,0;3.9312,5.4402,0;5.2931,3.1719,0;.8679,2.5135,0;9.3003,.9489,0;2.5692,7.7085,0;8.8315,3.2967,0;6.4044,4.5004,0;2.8198,4.1116,0;1.4579,6.3799,0;10.16,2.1854,0;.0019,3.0135,0;1.7339,3.0135,0;4.4584,.8349,0;3.2428,2.2794,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;2.6037,-.9989,0;3.9078,-.2479,0;2.2783,1.8942,0;3.6445,1.4777,0;7.3201,3.2572,0;6.6785,2.4902,0;2.8433,5.6983,0;3.4849,6.4653,0;8.0871,2.6156,0;7.4455,1.8486,0;3.5009,3.3673,0;4.2679,2.7256,0;4.8469,4.197,0;8.2125,1.207,0;4.4007,5.6119,0;5.207,2.6793,0;8.9795,.5654,0;9.6212,1.3324,0;9.6839,.6281,0;4.7796,1.2181,0;
Duplicates	ChEBI34103_s0_p0_t1;ChEBI34103_s0_p7_t0;ChEBI34103_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34103_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34103_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34103_s0_p0_t1.sdf