CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34100_s0_p0_t1 (10669)

Formula C₂₀H₂₃N₄O₉S

MW 495.48

InChIKey ASZHPHJDCUIIBF-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 -318.79242

PM7_Total_Energy_ev -6346.19012

PM7_Electronic_Energy_ev -56688.82217

PM7_Dipole_Debye 11.53992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.271

PM7_LUMO_Energy_ev 0.777

PM7_COSMO_Area_square_ang 421.89

PM7_COSMO_Volue_cubic_ang 538.38

PM7_Electron_Affinity_ev -0.777

PM7_Ionization_Energy_ev 6.271

PM7_Energy_Gap_ev 7.048

PM7_Global_Hardness_ev 3.524

PM7_Global_Softness_ev 0.28376844494892167

PM7_Chemical_Potential_ev -2.747

PM7_Electronigativity_ev 2.747

PM7_Back_Donation_Energy_ev -0.881

PM7_Electrophilicity_ev 1.0706596197502838

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

SMILES c1cc2c(c(c1)N(=O)=O)C=CC(C2SCC(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]1[C@@H](O)C=Cc2c1cccc2N(=O)=O)CC[C@@H](C(=O)O)[NH3+]

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

AuxInfo 1/1/N:1,2,3,7,17,8,15,16,18,4,5,20,19,6,14,9,11,13,10,12,24,21,22,23,33,27,25,29,28,26,30,31,32,34/E:(27,28)(30,31)(32,33)/F:m/E:m/CRV:24.5/rA:57cCCCCCCCCCCCCCCCCCCCCNNNN+O-O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;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: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;1.8844,4.6831,0;-.4659,5.1394,0;-2.7414,6.4892,0;3.5294,7.3838,0;2.6012,1.5124,0;3.4735,1.0079,0;2.648,5.3288,0;-2.0957,5.7256,0;3.4116,5.9745,0;.8255,3.6123,0;.1798,4.3759,0;4.1751,6.6202,0;-1.45,4.962,0;.9434,5.0216,0;.8676,-1.4978,0;4.9387,7.2659,0;-3.7256,6.3118,0;3.8679,8.3248,0;2.0618,3.699,0;-.1275,6.0804,0;-2.403,7.4302,0;2.5453,7.2064,0;1.7334,-1.9981,0;.0014,-1.9975,0;4.0722,2.6523,0;1.4712,2.8487,0;-.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;2.9708,4.947,0;2.3251,5.7106,0;-1.7139,6.0485,0;-2.4775,5.4028,0;3.7344,5.5927,0;3.0887,6.3563,0;1.2073,3.9351,0;.4437,3.2894,0;-.202,4.053,0;4.498,6.2384,0;-1.6193,4.4915,0;.8547,5.5136,0;4.6159,7.6477,0;5.2616,6.8841,0;5.3205,7.5888,0;4.5646,2.7391,0;

Duplicates ChEBI34100_s0_p0_t1;ChEBI34100_s0_p7_t0;ChEBI34100_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34100_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34100_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34100_s0_p0_t1.sdf

Formula	C₂₀H₂₃N₄O₉S
MW	495.48
InChIKey	ASZHPHJDCUIIBF-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	-318.79242
PM7_Total_Energy_ev	-6346.19012
PM7_Electronic_Energy_ev	-56688.82217
PM7_Dipole_Debye	11.53992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.271
PM7_LUMO_Energy_ev	0.777
PM7_COSMO_Area_square_ang	421.89
PM7_COSMO_Volue_cubic_ang	538.38
PM7_Electron_Affinity_ev	-0.777
PM7_Ionization_Energy_ev	6.271
PM7_Energy_Gap_ev	7.048
PM7_Global_Hardness_ev	3.524
PM7_Global_Softness_ev	0.28376844494892167
PM7_Chemical_Potential_ev	-2.747
PM7_Electronigativity_ev	2.747
PM7_Back_Donation_Energy_ev	-0.881
PM7_Electrophilicity_ev	1.0706596197502838
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-2-hydroxy-5-nitro-1,2-dihydronaphthalen-1-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc2c(c(c1)N(=O)=O)C=CC(C2SCC(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]1[C@@H](O)C=Cc2c1cccc2N(=O)=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C20H24N4O9S/c21-12(20(30)31)5-7-16(26)23-13(19(29)22-8-17(27)28)9-34-18-11-2-1-3-14(24(32)33)10(11)4-6-15(18)25/h1-4,6,12-13,15,18,25H,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/c21-12(20(30)31)5-7-16(26)23-13(19(29)22-8-17(27)28)9-34-18-11-2-1-3-14(24(32)33)10(11)4-6-15(18)25/h1-4,6,12-13,15,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p+1/t12-,13-,15-,18-/m0/s1
AuxInfo	1/1/N:1,2,3,7,17,8,15,16,18,4,5,20,19,6,14,9,11,13,10,12,24,21,22,23,33,27,25,29,28,26,30,31,32,34/E:(27,28)(30,31)(32,33)/F:m/E:m/CRV:24.5/rA:57cCCCCCCCCCCCCCCCCCCCCNNNN+O-O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;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: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;1.8844,4.6831,0;-.4659,5.1394,0;-2.7414,6.4892,0;3.5294,7.3838,0;2.6012,1.5124,0;3.4735,1.0079,0;2.648,5.3288,0;-2.0957,5.7256,0;3.4116,5.9745,0;.8255,3.6123,0;.1798,4.3759,0;4.1751,6.6202,0;-1.45,4.962,0;.9434,5.0216,0;.8676,-1.4978,0;4.9387,7.2659,0;-3.7256,6.3118,0;3.8679,8.3248,0;2.0618,3.699,0;-.1275,6.0804,0;-2.403,7.4302,0;2.5453,7.2064,0;1.7334,-1.9981,0;.0014,-1.9975,0;4.0722,2.6523,0;1.4712,2.8487,0;-.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;2.9708,4.947,0;2.3251,5.7106,0;-1.7139,6.0485,0;-2.4775,5.4028,0;3.7344,5.5927,0;3.0887,6.3563,0;1.2073,3.9351,0;.4437,3.2894,0;-.202,4.053,0;4.498,6.2384,0;-1.6193,4.4915,0;.8547,5.5136,0;4.6159,7.6477,0;5.2616,6.8841,0;5.3205,7.5888,0;4.5646,2.7391,0;
Duplicates	ChEBI34100_s0_p0_t1;ChEBI34100_s0_p7_t0;ChEBI34100_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34100_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34100_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34100_s0_p0_t1.sdf