CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01066_t0 (1247)

Formula C₁₉H₁₈N₆O₅S₃

MW 506.57

InChIKey KMIPKYQIOVAHOP-IGKDMXPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.37

logP 2.2027

PSA 241.88

MR 129.248

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.3789

PM7_Total_Energy_ev -5696.4946

PM7_Electronic_Energy_ev -49012.9194

PM7_Dipole_Debye 4.95531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 446.38

PM7_COSMO_Volue_cubic_ang 545.72

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 3.0422074603985694

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(~{Z})-2-(4-methylthiazol-5-yl)vinyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C=Cc4c(ncs4)C

Canonical_SMILES CO/N=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=Cc1scnc1C)/c1csc(n1)N

InChI 1/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/f/h23,28H,20H2

InChI_3D 1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1

AuxInfo 1/1/N:18,19,11,10,15,1,2,5,7,3,4,12,16,8,14,9,17,13,6,24,20,21,25,22,23,28,26,27,29,30,33,31,32/E:(28,29)/F:18,19,11,10,15,1,2,5,7,3,4,12,16,8,14,9,17,13,6,24,20,21,25,22,23,28,26,29,27,30,33,31,32/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSSHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;;;d7;;s4;s7w10;s3;s8;s12;s7;s9;s16;s5;;d2s5;s3d6;w12;s8s9s17;s6;s14s16;d9;d13;d14;s13;s19s22;s1s6;s2s4;s15s17;s1;s2;s10;s11;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s24;s24;s25;s29;/rC:-6.7373,2.8437,0;3.6797,-1.7088,0;-5.7429,2.7379,0;2.5973,-.504,0;3.5103,-.0958,0;-6.0805,4.3242,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.732,-.0026,0;.8653,-.5013,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.718,.8824,0;-7.2429,.1398,0;4.1795,-.8408,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-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;-.0079,-2.0011,0;-6.7429,1.0058,0;-6.9499,3.8211,0;2.6973,-1.4992,0;-.8713,1.5112,0;-7.0712,2.4716,0;3.8831,-2.1655,0;1.7328,.4974,0;.8645,-1.0013,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;4.2071,.7785,0;3.2289,.9862,0;3.8219,1.3715,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;-.0087,-2.5011,0;

Duplicates DB01066_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01066_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01066_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01066_t0.sdf

Formula	C₁₉H₁₈N₆O₅S₃
MW	506.57
InChIKey	KMIPKYQIOVAHOP-IGKDMXPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.37
logP	2.2027
PSA	241.88
MR	129.248
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.3789
PM7_Total_Energy_ev	-5696.4946
PM7_Electronic_Energy_ev	-49012.9194
PM7_Dipole_Debye	4.95531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	446.38
PM7_COSMO_Volue_cubic_ang	545.72
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	3.0422074603985694
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(~{Z})-2-(4-methylthiazol-5-yl)vinyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1c(nc(s1)N)C(=NOC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)C=Cc4c(ncs4)C
Canonical_SMILES	CO/N=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=Cc1scnc1C)/c1csc(n1)N
InChI	1/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/f/h23,28H,20H2
InChI_3D	1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1
AuxInfo	1/1/N:18,19,11,10,15,1,2,5,7,3,4,12,16,8,14,9,17,13,6,24,20,21,25,22,23,28,26,27,29,30,33,31,32/E:(28,29)/F:18,19,11,10,15,1,2,5,7,3,4,12,16,8,14,9,17,13,6,24,20,21,25,22,23,28,26,29,27,30,33,31,32/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSSHHHHHHHHHHHHHHHHHH/rB:;d1;;d4;;;d7;;s4;s7w10;s3;s8;s12;s7;s9;s16;s5;;d2s5;s3d6;w12;s8s9s17;s6;s14s16;d9;d13;d14;s13;s19s22;s1s6;s2s4;s15s17;s1;s2;s10;s11;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s24;s24;s25;s29;/rC:-6.7373,2.8437,0;3.6797,-1.7088,0;-5.7429,2.7379,0;2.5973,-.504,0;3.5103,-.0958,0;-6.0805,4.3242,0;;-.8716,-.4998,0;-2.7429,.0003,0;1.732,-.0026,0;.8653,-.5013,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.718,.8824,0;-7.2429,.1398,0;4.1795,-.8408,0;-5.3368,3.6532,0;-5.7429,1.0058,0;-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;-.0079,-2.0011,0;-6.7429,1.0058,0;-6.9499,3.8211,0;2.6973,-1.4992,0;-.8713,1.5112,0;-7.0712,2.4716,0;3.8831,-2.1655,0;1.7328,.4974,0;.8645,-1.0013,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;4.2071,.7785,0;3.2289,.9862,0;3.8219,1.3715,0;-7.6759,.3898,0;-6.8099,-.1102,0;-7.4929,-.2932,0;-6.3805,5.6126,0;-5.5192,5.522,0;-3.9929,.5728,0;-.0087,-2.5011,0;
Duplicates	DB01066_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01066_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01066_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01066_t0.sdf