CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13461_t0 (11208)

Formula C₁₇H₁₉N₅O₆S₂

MW 453.49

InChIKey HJJRIJDTIPFROI-HCYMZTIZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.05

logP 1.9629

PSA 231.48

MR 113.348

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.08189

PM7_Total_Energy_ev -5399.65782

PM7_Electronic_Energy_ev -43584.84143

PM7_Dipole_Debye 6.74526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 418.09

PM7_COSMO_Volue_cubic_ang 496.35

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 3.0630291905205698

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

SMILES c1c(nc(s1)N)C(=CCC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)COC(=O)N

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

InChI 1/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/f/h21,25H,18-19H2

InChI_3D 1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1

AuxInfo 1/1/N:15,17,7,16,12,1,5,8,2,13,4,10,6,14,9,3,11,20,21,18,22,19,25,23,24,27,26,28,30,29/E:(25,26)/F:15,17,7,16,12,1,5,8,2,13,4,10,6,14,9,3,11,20,21,18,22,19,25,23,27,24,26,28,30,29/rA:49cCCCCCCCCCCCCCCCCCNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;;s2w7;s4;s8;;s5;s6;s13;;s5;s7s15;s2d3;s4s6s14;s3;s11;s10s13;d6;d9;d10;d11;s9;s11s16;s1s3;s12s14;s1;s7;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;s22;s27;/rC:-5.3374,3.652,0;-5.7429,2.7379,0;-6.9479,3.8234,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.7429,1.0058,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;2.5973,-.504,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-7.7429,1.0058,0;.8653,-.5013,0;-6.7429,1.0058,0;-6.7387,2.8438,0;-1.7375,.0003,0;-7.8614,4.2301,0;3.4626,-1.0053,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;2.5988,.496,0;-.0079,-2.0011,0;1.7305,-1.0026,0;-6.0775,4.3248,0;-.8713,1.5112,0;-4.8481,3.7551,0;-5.4929,.5728,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.7429,.5058,0;-7.7429,1.5058,0;-8.2429,1.0058,0;1.1159,-.0687,0;.6146,-.9339,0;-6.7429,1.5058,0;-6.7429,.5058,0;-7.9137,4.7274,0;-8.2659,3.9362,0;3.896,-.7559,0;3.4618,-1.5053,0;-3.9929,.5728,0;-.0087,-2.5011,0;

Duplicates DB13461_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13461_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13461_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13461_t0.sdf

Formula	C₁₇H₁₉N₅O₆S₂
MW	453.49
InChIKey	HJJRIJDTIPFROI-HCYMZTIZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.05
logP	1.9629
PSA	231.48
MR	113.348
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.08189
PM7_Total_Energy_ev	-5399.65782
PM7_Electronic_Energy_ev	-43584.84143
PM7_Dipole_Debye	6.74526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	418.09
PM7_COSMO_Volue_cubic_ang	496.35
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	3.0630291905205698
OPENEYE_Name	(6~{R},7~{R})-7-[[(~{Z})-2-(2-aminothiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1c(nc(s1)N)C(=CCC)C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)COC(=O)N
Canonical_SMILES	CC/C=C(/c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N
InChI	1/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/f/h21,25H,18-19H2
InChI_3D	1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1
AuxInfo	1/1/N:15,17,7,16,12,1,5,8,2,13,4,10,6,14,9,3,11,20,21,18,22,19,25,23,24,27,26,28,30,29/E:(25,26)/F:15,17,7,16,12,1,5,8,2,13,4,10,6,14,9,3,11,20,21,18,22,19,25,23,27,24,26,28,30,29/rA:49cCCCCCCCCCCCCCCCCCNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;;s2w7;s4;s8;;s5;s6;s13;;s5;s7s15;s2d3;s4s6s14;s3;s11;s10s13;d6;d9;d10;d11;s9;s11s16;s1s3;s12s14;s1;s7;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;s22;s27;/rC:-5.3374,3.652,0;-5.7429,2.7379,0;-6.9479,3.8234,0;-.8716,-.4998,0;;-2.7429,.0003,0;-5.7429,1.0058,0;-5.2429,1.8718,0;-.8731,-1.4998,0;-4.2429,1.8718,0;2.5973,-.504,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;-7.7429,1.0058,0;.8653,-.5013,0;-6.7429,1.0058,0;-6.7387,2.8438,0;-1.7375,.0003,0;-7.8614,4.2301,0;3.4626,-1.0053,0;-3.7429,1.0058,0;-3.45,-.7068,0;-1.7399,-1.9985,0;-3.7429,2.7379,0;2.5988,.496,0;-.0079,-2.0011,0;1.7305,-1.0026,0;-6.0775,4.3248,0;-.8713,1.5112,0;-4.8481,3.7551,0;-5.4929,.5728,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;-7.7429,.5058,0;-7.7429,1.5058,0;-8.2429,1.0058,0;1.1159,-.0687,0;.6146,-.9339,0;-6.7429,1.5058,0;-6.7429,.5058,0;-7.9137,4.7274,0;-8.2659,3.9362,0;3.896,-.7559,0;3.4618,-1.5053,0;-3.9929,.5728,0;-.0087,-2.5011,0;
Duplicates	DB13461_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13461_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13461_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13461_t0.sdf