CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3484_t0 (1298)

Formula C₂₁H₂₆N₈O₆S₂

MW 550.61

InChIKey JUVHVMCKLDZLGN-FSYABMEJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -0.03

logP 0.2645

PSA 256.73

MR 141.536

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.86018

PM7_Total_Energy_ev -6540.47157

PM7_Electronic_Energy_ev -61000.72525

PM7_Dipole_Debye 15.28795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 487.64

PM7_COSMO_Volue_cubic_ang 606.57

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 2.891719815576489

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]amino]-3-[(4-carbamoylquinuclidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1(nc(sn1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])C[N+]45CCC(CC4)(CC5)C(=O)N

Canonical_SMILES CO/N=C(/c1nsc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[N@+]12CC[C@](CC1)(CC2)C(=O)N

InChI 1/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/f/h24H,22-23H2

InChI_3D 1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/p+1/b26-11-/t12-,17-,21-,29+/m1/s1

AuxInfo 1/2/N:20,11,12,13,14,15,16,21,10,4,6,17,3,1,8,5,18,7,9,2,19,27,26,28,22,24,23,25,29,33,31,30,32,34,35,37,36/E:(2,3,4)(5,6,7)(32,33)/F:m/E:m/CRV:29+1,32-1/rA:63cCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;s1;s3;s6;;s4;;;;s11;s12;s13;s5;s17;s9s11s12s13;;s4;s1d2;d1;w6;s3s5s18;s2;s9;s8s17;s14s15s16s21;s7;d5;d7;d8;d9;s20s24;s2s23;s10s18;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s26;s26;s27;s27;s28;/rC:-5.7429,2.7379,0;-6.9455,3.8197,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;5.0241,-2.9109,0;.0001,1.0055,0;3.9655,-1.4284,0;2.9508,-3.1092,0;4.165,-1.0135,0;2.7655,-.7005,0;1.7367,-2.4058,0;2.9509,-.3101,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.1588,-2.4095,0;-7.2429,.1398,0;.8653,-.5013,0;-6.739,2.8413,0;-5.3344,3.6523,0;-5.7429,1.0058,0;-1.7375,.0003,0;-7.8598,4.225,0;5.8908,-2.4122,0;-3.7429,1.0058,0;1.7305,-1.0026,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;5.0225,-3.9109,0;-6.7429,1.0058,0;-6.0815,4.3239,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;4.1127,-.9505,0;4.4649,-1.4544,0;3.2723,-3.4921,0;2.6292,-3.492,0;4.3371,-.5441,0;4.6571,-1.1021,0;2.5123,-.2694,0;3.1216,-.3494,0;1.5659,-2.8757,0;1.2441,-2.3202,0;2.6316,.0746,0;3.2737,.0718,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;1.1159,-.0687,0;.6146,-.9339,0;-7.9128,4.7221,0;-8.2638,3.9304,0;5.8916,-1.9122,0;6.3235,-2.6628,0;-3.9929,.5728,0;

Duplicates ChEBI3484_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3484_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3484_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3484_t0.sdf

Formula	C₂₁H₂₆N₈O₆S₂
MW	550.61
InChIKey	JUVHVMCKLDZLGN-FSYABMEJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-0.03
logP	0.2645
PSA	256.73
MR	141.536
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.86018
PM7_Total_Energy_ev	-6540.47157
PM7_Electronic_Energy_ev	-61000.72525
PM7_Dipole_Debye	15.28795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	487.64
PM7_COSMO_Volue_cubic_ang	606.57
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	2.891719815576489
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-acetyl]amino]-3-[(4-carbamoylquinuclidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1(nc(sn1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])C[N+]45CCC(CC4)(CC5)C(=O)N
Canonical_SMILES	CO/N=C(/c1nsc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[N@+]12CC[C@](CC1)(CC2)C(=O)N
InChI	1/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/f/h24H,22-23H2
InChI_3D	1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/p+1/b26-11-/t12-,17-,21-,29+/m1/s1
AuxInfo	1/2/N:20,11,12,13,14,15,16,21,10,4,6,17,3,1,8,5,18,7,9,2,19,27,26,28,22,24,23,25,29,33,31,30,32,34,35,37,36/E:(2,3,4)(5,6,7)(32,33)/F:m/E:m/CRV:29+1,32-1/rA:63cCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;s1;s3;s6;;s4;;;;s11;s12;s13;s5;s17;s9s11s12s13;;s4;s1d2;d1;w6;s3s5s18;s2;s9;s8s17;s14s15s16s21;s7;d5;d7;d8;d9;s20s24;s2s23;s10s18;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s26;s26;s27;s27;s28;/rC:-5.7429,2.7379,0;-6.9455,3.8197,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;5.0241,-2.9109,0;.0001,1.0055,0;3.9655,-1.4284,0;2.9508,-3.1092,0;4.165,-1.0135,0;2.7655,-.7005,0;1.7367,-2.4058,0;2.9509,-.3101,0;-2.7429,1.0058,0;-1.7374,1.0058,0;4.1588,-2.4095,0;-7.2429,.1398,0;.8653,-.5013,0;-6.739,2.8413,0;-5.3344,3.6523,0;-5.7429,1.0058,0;-1.7375,.0003,0;-7.8598,4.225,0;5.8908,-2.4122,0;-3.7429,1.0058,0;1.7305,-1.0026,0;-.0079,-2.0011,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;5.0225,-3.9109,0;-6.7429,1.0058,0;-6.0815,4.3239,0;-.8713,1.5112,0;.1718,1.4751,0;.4924,.9183,0;4.1127,-.9505,0;4.4649,-1.4544,0;3.2723,-3.4921,0;2.6292,-3.492,0;4.3371,-.5441,0;4.6571,-1.1021,0;2.5123,-.2694,0;3.1216,-.3494,0;1.5659,-2.8757,0;1.2441,-2.3202,0;2.6316,.0746,0;3.2737,.0718,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;1.1159,-.0687,0;.6146,-.9339,0;-7.9128,4.7221,0;-8.2638,3.9304,0;5.8916,-1.9122,0;6.3235,-2.6628,0;-3.9929,.5728,0;
Duplicates	ChEBI3484_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3484_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3484_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3484_t0.sdf