CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3495_p0_t0 (1312)

Formula C₂₀H₂₁N₇O₆S₂

MW 519.55

InChIKey SLAYUXIURFNXPG-IHYHZKDUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.29

logP 0.3189

PSA 244.23

MR 127.476

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.25466

PM7_Total_Energy_ev -6165.83635

PM7_Electronic_Energy_ev -54910.52345

PM7_Dipole_Debye 6.63884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -1.335

PM7_COSMO_Area_square_ang 443.76

PM7_COSMO_Volue_cubic_ang 553.29

PM7_Electron_Affinity_ev 1.335

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -5.4095

PM7_Electronigativity_ev 5.4095

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 3.5909547490489633

OPENEYE_Name (6~{R},7~{R})-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1ccc(c(c1)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4nnnn4CC(=O)O)CN

Canonical_SMILES NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1CC(=O)O

InChI 1/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/f/h22,29,32H

InChI_3D 1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1

AuxInfo 1/1/N:1,2,3,4,17,18,20,14,19,5,6,9,12,13,15,8,10,16,11,7,26,27,21,22,23,24,25,30,31,33,28,29,32,34,35/E:(29,30)(32,33)/F:1,2,3,4,17,18,20,14,19,5,6,9,12,13,15,8,10,16,11,7,26,27,21,22,23,24,25,30,33,31,28,32,29,34,35/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;;s8;;;s9;s10;s15;s5s12;s6;s9;s13;d7;s21;d22;s7s20s23;s8s10s16;s18;s12s15;d10;d11;d12;d13;s11;s13;s14s16;s7s19;s1;s2;s3;s4;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;s26;s27;s32;s33;/rC:-7.743,.9998,0;-8.248,1.8629,0;-6.7429,.9998,0;-7.748,2.7349,0;-6.2429,1.8718,0;-6.7429,2.7438,0;1.729,-2.0026,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;4.4417,-1.9722,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.2429,1.8718,0;-6.2455,3.6113,0;.8653,-.5013,0;3.4905,-2.2808,0;.9173,-2.5867,0;1.2249,-3.5398,0;2.2265,-3.5441,0;2.5393,-2.5894,0;-1.7375,.0003,0;-5.748,4.4788,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;5.1845,-2.6417,0;-1.7399,-1.9985,0;4.65,-.9941,0;-.8713,1.5112,0;1.7305,-1.0026,0;-7.9917,.566,0;-8.748,1.8607,0;-6.4923,.5672,0;-8.0006,3.1664,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-5.8117,3.3626,0;-6.6792,3.86,0;1.1159,-.0687,0;.6146,-.9339,0;3.6448,-2.7564,0;3.3362,-1.8052,0;-5.248,4.4803,0;-5.9993,4.9111,0;-3.9929,.5728,0;-1.7407,-2.4985,0;5.1256,-.8398,0;

Duplicates ChEBI3495_p0_t0;ChEBI94485_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3495_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3495_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3495_p0_t0.sdf

Formula	C₂₀H₂₁N₇O₆S₂
MW	519.55
InChIKey	SLAYUXIURFNXPG-IHYHZKDUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.29
logP	0.3189
PSA	244.23
MR	127.476
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.25466
PM7_Total_Energy_ev	-6165.83635
PM7_Electronic_Energy_ev	-54910.52345
PM7_Dipole_Debye	6.63884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-1.335
PM7_COSMO_Area_square_ang	443.76
PM7_COSMO_Volue_cubic_ang	553.29
PM7_Electron_Affinity_ev	1.335
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-5.4095
PM7_Electronigativity_ev	5.4095
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	3.5909547490489633
OPENEYE_Name	(6~{R},7~{R})-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1ccc(c(c1)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4nnnn4CC(=O)O)CN
Canonical_SMILES	NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1CC(=O)O
InChI	1/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/f/h22,29,32H
InChI_3D	1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1
AuxInfo	1/1/N:1,2,3,4,17,18,20,14,19,5,6,9,12,13,15,8,10,16,11,7,26,27,21,22,23,24,25,30,31,33,28,29,32,34,35/E:(29,30)(32,33)/F:1,2,3,4,17,18,20,14,19,5,6,9,12,13,15,8,10,16,11,7,26,27,21,22,23,24,25,30,33,31,28,32,29,34,35/rA:56cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;;s8;;;s9;s10;s15;s5s12;s6;s9;s13;d7;s21;d22;s7s20s23;s8s10s16;s18;s12s15;d10;d11;d12;d13;s11;s13;s14s16;s7s19;s1;s2;s3;s4;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;s26;s27;s32;s33;/rC:-7.743,.9998,0;-8.248,1.8629,0;-6.7429,.9998,0;-7.748,2.7349,0;-6.2429,1.8718,0;-6.7429,2.7438,0;1.729,-2.0026,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;4.4417,-1.9722,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-5.2429,1.8718,0;-6.2455,3.6113,0;.8653,-.5013,0;3.4905,-2.2808,0;.9173,-2.5867,0;1.2249,-3.5398,0;2.2265,-3.5441,0;2.5393,-2.5894,0;-1.7375,.0003,0;-5.748,4.4788,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;5.1845,-2.6417,0;-1.7399,-1.9985,0;4.65,-.9941,0;-.8713,1.5112,0;1.7305,-1.0026,0;-7.9917,.566,0;-8.748,1.8607,0;-6.4923,.5672,0;-8.0006,3.1664,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-5.8117,3.3626,0;-6.6792,3.86,0;1.1159,-.0687,0;.6146,-.9339,0;3.6448,-2.7564,0;3.3362,-1.8052,0;-5.248,4.4803,0;-5.9993,4.9111,0;-3.9929,.5728,0;-1.7407,-2.4985,0;5.1256,-.8398,0;
Duplicates	ChEBI3495_p0_t0;ChEBI94485_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3495_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3495_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3495_p0_t0.sdf