CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31381_t0 (9357)

Formula C₂₂H₂₇N₉O₇S₂

MW 593.63

InChIKey UIYAXIPXULMHAI-ARLKJREENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 16

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 1.59

logP 0.7249

PSA 259.65

MR 145.502

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.02692

PM7_Total_Energy_ev -7158.16131

PM7_Electronic_Energy_ev -69341.56922

PM7_Dipole_Debye 2.51977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 531.75

PM7_COSMO_Volue_cubic_ang 667.16

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 3.058750511247444

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

SMILES c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)OCOC(=O)C(C)(C)C)Cn4nc(nn4)C

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)Cn1nnc(n1)C

InChI 1/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)/f/h25H,23H2

InChI_3D 1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)/b28-13-/t14-,18-/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,20,12,1,21,3,6,2,8,13,5,10,7,14,9,11,4,22,30,23,31,24,25,27,26,28,29,34,32,33,35,38,36,37,40,39/E:(2,3,4)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;;s2;s5;s8;;s6;s7;s13;s3;;;;;s6;;s11s16s17s18;s2d4;s3;d3;d24;w8;s20s25s26;s5s7s14;s4;s10s13;d7;d9;d10;d11;s9s21;s11s21;s19s27;s1s4;s12s14;s1;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s30;s30;s31;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;2.8143,-2.2065,0;-6.0805,4.3242,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.8543,-4.5025,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.2213,-3.1199,0;1.8527,-5.504,0;-.1473,-5.5009,0;.8512,-6.5025,0;-7.2429,.1398,0;.8653,-.5013,0;-.0094,-3.0011,0;.8527,-5.5025,0;-5.3368,3.6532,0;3.3167,-1.3418,0;1.835,-2.0018,0;2.6466,-.5975,0;-5.7429,1.0058,0;1.7305,-1.0026,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;1.7211,-4.0038,0;-.0079,-2.0011,0;-.011,-4.0011,0;-6.7429,1.0058,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;3.678,-2.9164,0;2.7646,-3.3234,0;3.4248,-3.5766,0;1.8535,-5.004,0;1.8519,-6.004,0;2.3527,-5.5048,0;-.1481,-6.0009,0;-.1465,-5.0009,0;-.6473,-5.5002,0;1.3512,-6.5032,0;.3512,-6.5017,0;.8504,-7.0025,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;1.1159,-.0687,0;.6146,-.9339,0;.4906,-3.0019,0;-.5094,-3.0004,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;

Duplicates ChEBI31381_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31381_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31381_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31381_t0.sdf

Formula	C₂₂H₂₇N₉O₇S₂
MW	593.63
InChIKey	UIYAXIPXULMHAI-ARLKJREENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	16
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	1.59
logP	0.7249
PSA	259.65
MR	145.502
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.02692
PM7_Total_Energy_ev	-7158.16131
PM7_Electronic_Energy_ev	-69341.56922
PM7_Dipole_Debye	2.51977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	531.75
PM7_COSMO_Volue_cubic_ang	667.16
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	3.058750511247444
OPENEYE_Name	2,2-dimethylpropanoyloxymethyl (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(5-methyltetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)OCOC(=O)C(C)(C)C)Cn4nc(nn4)C
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)Cn1nnc(n1)C
InChI	1/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)/f/h25H,23H2
InChI_3D	1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)/b28-13-/t14-,18-/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,20,12,1,21,3,6,2,8,13,5,10,7,14,9,11,4,22,30,23,31,24,25,27,26,28,29,34,32,33,35,38,36,37,40,39/E:(2,3,4)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;;s2;s5;s8;;s6;s7;s13;s3;;;;;s6;;s11s16s17s18;s2d4;s3;d3;d24;w8;s20s25s26;s5s7s14;s4;s10s13;d7;d9;d10;d11;s9s21;s11s21;s19s27;s1s4;s12s14;s1;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s30;s30;s31;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;2.8143,-2.2065,0;-6.0805,4.3242,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.8543,-4.5025,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.2213,-3.1199,0;1.8527,-5.504,0;-.1473,-5.5009,0;.8512,-6.5025,0;-7.2429,.1398,0;.8653,-.5013,0;-.0094,-3.0011,0;.8527,-5.5025,0;-5.3368,3.6532,0;3.3167,-1.3418,0;1.835,-2.0018,0;2.6466,-.5975,0;-5.7429,1.0058,0;1.7305,-1.0026,0;-1.7375,.0003,0;-5.976,5.3187,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;1.7211,-4.0038,0;-.0079,-2.0011,0;-.011,-4.0011,0;-6.7429,1.0058,0;-6.9499,3.8211,0;-.8713,1.5112,0;-7.0712,2.4716,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;3.678,-2.9164,0;2.7646,-3.3234,0;3.4248,-3.5766,0;1.8535,-5.004,0;1.8519,-6.004,0;2.3527,-5.5048,0;-.1481,-6.0009,0;-.1465,-5.0009,0;-.6473,-5.5002,0;1.3512,-6.5032,0;.3512,-6.5017,0;.8504,-7.0025,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;1.1159,-.0687,0;.6146,-.9339,0;.4906,-3.0019,0;-.5094,-3.0004,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;
Duplicates	ChEBI31381_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31381_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31381_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31381_t0.sdf