CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13821_t0 (11622)

Formula C₁₃H₁₂N₈O₄S₃

MW 440.47

InChIKey DZMVCVMFETWNIU-VUMVYTKVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 9

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.24

logP -0.6157

PSA 234.93

MR 101.724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.11624

PM7_Total_Energy_ev -4955.38195

PM7_Electronic_Energy_ev -36967.25021

PM7_Dipole_Debye 4.04007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -1.564

PM7_COSMO_Area_square_ang 393.38

PM7_COSMO_Volue_cubic_ang 453.98

PM7_Electron_Affinity_ev 1.564

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -5.3445

PM7_Electronigativity_ev 5.3445

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 3.7777648789842613

OPENEYE_Name (6~{R},7~{R})-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1nnnn1CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4nncs4

Canonical_SMILES O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nncs1)Cn1cnnn1

InChI 1/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/f/h16,24H

InChI_3D 1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1

AuxInfo 1/1/N:13,9,12,1,2,5,8,10,4,6,11,7,3,14,15,21,16,17,18,19,20,24,22,23,25,27,28,26/E:(24,25)/F:13,9,12,1,2,5,8,10,4,6,11,7,3,14,15,21,16,17,18,19,20,24,22,25,23,27,28,26/rA:40cCCCCCCCCCCCCCNNNNNNNNOOOOSSSHHHHHHHHHHHH/rB:;;;d4;;s4;;s5;s6;s10;s5;s8;d1;d2;d3s15;s14;d17;s1s13s18;s4s6s11;s8s10;d6;d7;d8;s7;s2s3;s9s11;s3s12;s1;s2;s9;s9;s10;s11;s12;s12;s13;s13;s21;s25;/rC:-6.8326,1.0636,0;2.2266,-3.5441,0;1.729,-2.0026,0;-.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;.8653,-.5013,0;-5.2429,1.8718,0;-7.7849,1.3687,0;1.225,-3.5398,0;.9174,-2.5867,0;-7.7865,2.3702,0;-6.835,2.6834,0;-6.2429,1.8718,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-1.7399,-1.9985,0;2.5392,-2.5894,0;-.8713,1.5112,0;1.7305,-1.0026,0;-6.6775,.5883,0;2.5191,-3.9496,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-3.9929,.5728,0;-1.7407,-2.4985,0;

Duplicates DB13821_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13821_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13821_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13821_t0.sdf

Formula	C₁₃H₁₂N₈O₄S₃
MW	440.47
InChIKey	DZMVCVMFETWNIU-VUMVYTKVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	9
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.24
logP	-0.6157
PSA	234.93
MR	101.724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.11624
PM7_Total_Energy_ev	-4955.38195
PM7_Electronic_Energy_ev	-36967.25021
PM7_Dipole_Debye	4.04007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-1.564
PM7_COSMO_Area_square_ang	393.38
PM7_COSMO_Volue_cubic_ang	453.98
PM7_Electron_Affinity_ev	1.564
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-5.3445
PM7_Electronigativity_ev	5.3445
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	3.7777648789842613
OPENEYE_Name	(6~{R},7~{R})-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1nnnn1CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)CSc4nncs4
Canonical_SMILES	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nncs1)Cn1cnnn1
InChI	1/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/f/h16,24H
InChI_3D	1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1
AuxInfo	1/1/N:13,9,12,1,2,5,8,10,4,6,11,7,3,14,15,21,16,17,18,19,20,24,22,23,25,27,28,26/E:(24,25)/F:13,9,12,1,2,5,8,10,4,6,11,7,3,14,15,21,16,17,18,19,20,24,22,25,23,27,28,26/rA:40cCCCCCCCCCCCCCNNNNNNNNOOOOSSSHHHHHHHHHHHH/rB:;;;d4;;s4;;s5;s6;s10;s5;s8;d1;d2;d3s15;s14;d17;s1s13s18;s4s6s11;s8s10;d6;d7;d8;s7;s2s3;s9s11;s3s12;s1;s2;s9;s9;s10;s11;s12;s12;s13;s13;s21;s25;/rC:-6.8326,1.0636,0;2.2266,-3.5441,0;1.729,-2.0026,0;-.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;.8653,-.5013,0;-5.2429,1.8718,0;-7.7849,1.3687,0;1.225,-3.5398,0;.9174,-2.5867,0;-7.7865,2.3702,0;-6.835,2.6834,0;-6.2429,1.8718,0;-1.7375,.0003,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;-1.7399,-1.9985,0;2.5392,-2.5894,0;-.8713,1.5112,0;1.7305,-1.0026,0;-6.6775,.5883,0;2.5191,-3.9496,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;1.1159,-.0687,0;.6146,-.9339,0;-5.2429,2.3718,0;-5.2429,1.3718,0;-3.9929,.5728,0;-1.7407,-2.4985,0;
Duplicates	DB13821_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13821_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13821_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13821_t0.sdf