CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00229_p7_t0 (172)

Formula C₁₈H₂₃N₉O₄S₃

MW 525.62

InChIKey QYQDKDWGWDOFFU-COOWPZDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.32

logP -1.1603

PSA 252.5

MR 131.875

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.6737

PM7_Total_Energy_ev -5904.12175

PM7_Electronic_Energy_ev -53334.03984

PM7_Dipole_Debye 16.94608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.15

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 464.97

PM7_COSMO_Volue_cubic_ang 574.42

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 8.15

PM7_Energy_Gap_ev 6.967

PM7_Global_Hardness_ev 3.4835

PM7_Global_Softness_ev 0.2870676044208411

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -0.870875

PM7_Electrophilicity_ev 3.125623977321659

OPENEYE_Name (6~{R},7~{R})-7-[[2-(2-aminothiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylammonio)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1c(nc(s1)N)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])CSc4nnnn4CC[NH+](C)C

Canonical_SMILES C[NH+](CCn1nnnc1SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1csc(n1)N)C

InChI 1/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/f/h21,25H,19H2

InChI_3D 1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/p+1/t12-,15-/m1/s1

AuxInfo 1/1/N:13,14,18,17,15,10,16,1,6,2,9,11,5,7,12,8,4,3,25,19,26,20,21,22,27,23,24,30,28,29,31,33,32,34/E:(1,2)(30,31)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOO-SSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;;s5;;s6;s7;s11;;;s2s9;s6;;s17;s2d4;d3;s20;d21;s3s17s22;s5s7s12;s4;s9s11;s13s14s18;d7;d8;d9;s8;s1s4;s10s12;s3s16;s1;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s25;s25;s26;s27;/rC:-6.8318,2.6801,0;-6.2429,1.8718,0;2.5973,-.504,0;-7.7855,1.3711,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.1468,-4.0565,0;4.3308,-4.8298,0;-5.2429,1.8718,0;.8653,-.5013,0;3.7147,-1.8938,0;3.9201,-2.8725,0;-6.8326,1.0625,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-8.5945,.7833,0;-3.7429,1.0058,0;4.1254,-3.8512,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-.0079,-2.0011,0;-7.7845,2.3755,0;-.8713,1.5112,0;1.7305,-1.0026,0;-6.6765,3.1553,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;3.0441,-3.5672,0;3.2494,-4.5458,0;2.6574,-4.1592,0;3.8414,-4.9325,0;4.8201,-4.7272,0;4.4335,-5.3192,0;-5.2429,1.3718,0;-5.2429,2.3718,0;.6146,-.9339,0;1.1159,-.0687,0;4.2041,-1.7911,0;3.2254,-1.9965,0;3.4307,-2.9751,0;4.4094,-2.7698,0;-8.5422,.286,0;-9.0513,.9866,0;-3.9929,.5728,0;4.6148,-3.7485,0;

Duplicates DB00229_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00229_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00229_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00229_p7_t0.sdf

Formula	C₁₈H₂₃N₉O₄S₃
MW	525.62
InChIKey	QYQDKDWGWDOFFU-COOWPZDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.32
logP	-1.1603
PSA	252.5
MR	131.875
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.6737
PM7_Total_Energy_ev	-5904.12175
PM7_Electronic_Energy_ev	-53334.03984
PM7_Dipole_Debye	16.94608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.15
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	464.97
PM7_COSMO_Volue_cubic_ang	574.42
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	8.15
PM7_Energy_Gap_ev	6.967
PM7_Global_Hardness_ev	3.4835
PM7_Global_Softness_ev	0.2870676044208411
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-0.870875
PM7_Electrophilicity_ev	3.125623977321659
OPENEYE_Name	(6~{R},7~{R})-7-[[2-(2-aminothiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylammonio)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1c(nc(s1)N)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])CSc4nnnn4CC[NH+](C)C
Canonical_SMILES	C[NH+](CCn1nnnc1SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1csc(n1)N)C
InChI	1/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/f/h21,25H,19H2
InChI_3D	1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/p+1/t12-,15-/m1/s1
AuxInfo	1/1/N:13,14,18,17,15,10,16,1,6,2,9,11,5,7,12,8,4,3,25,19,26,20,21,22,27,23,24,30,28,29,31,33,32,34/E:(1,2)(30,31)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOO-SSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;;s5;;s6;s7;s11;;;s2s9;s6;;s17;s2d4;d3;s20;d21;s3s17s22;s5s7s12;s4;s9s11;s13s14s18;d7;d8;d9;s8;s1s4;s10s12;s3s16;s1;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s25;s25;s26;s27;/rC:-6.8318,2.6801,0;-6.2429,1.8718,0;2.5973,-.504,0;-7.7855,1.3711,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;3.1468,-4.0565,0;4.3308,-4.8298,0;-5.2429,1.8718,0;.8653,-.5013,0;3.7147,-1.8938,0;3.9201,-2.8725,0;-6.8326,1.0625,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-8.5945,.7833,0;-3.7429,1.0058,0;4.1254,-3.8512,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;-.0079,-2.0011,0;-7.7845,2.3755,0;-.8713,1.5112,0;1.7305,-1.0026,0;-6.6765,3.1553,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;3.0441,-3.5672,0;3.2494,-4.5458,0;2.6574,-4.1592,0;3.8414,-4.9325,0;4.8201,-4.7272,0;4.4335,-5.3192,0;-5.2429,1.3718,0;-5.2429,2.3718,0;.6146,-.9339,0;1.1159,-.0687,0;4.2041,-1.7911,0;3.2254,-1.9965,0;3.4307,-2.9751,0;4.4094,-2.7698,0;-8.5422,.286,0;-9.0513,.9866,0;-3.9929,.5728,0;4.6148,-3.7485,0;
Duplicates	DB00229_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00229_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00229_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00229_p7_t0.sdf