CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13504_t0 (11264)

Formula C₁₄H₁₅N₅O₅S₂

MW 397.42

InChIKey MQLRYUCJDNBWMV-RZOUBBMZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 0.7443

PSA 200.75

MR 98.9979

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.25674

PM7_Total_Energy_ev -4679.83836

PM7_Electronic_Energy_ev -35266.69329

PM7_Dipole_Debye 4.24718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 370.68

PM7_COSMO_Volue_cubic_ang 424.99

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -4.8475

PM7_Electronigativity_ev 4.8475

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 2.9945528545941125

OPENEYE_Name (6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-methyl-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

Canonical_SMILES CO/N=C(/c1csc(n1)N)C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C

InChI 1/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/f/h17,22H,15H2

InChI_3D 1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

AuxInfo 1/1/N:13,14,10,1,5,2,7,11,4,9,6,12,8,3,18,15,19,16,17,22,20,21,23,24,26,25/E:(22,23)/F:13,14,10,1,5,2,7,11,4,9,6,12,8,3,18,15,19,16,17,22,20,23,21,24,26,25/rA:41cCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;s6;s11;s5;;s2d3;w7;s4s6s12;s3;s9s11;d6;d8;d9;s8;s14s16;s1s3;s10s12;s1;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s18;s18;s19;s23;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-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;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;-7.2429,.1398,0;-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;-.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;1.1159,-.0687,0;1.2979,-.752,0;.6146,-.9339,0;-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 DB13504_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13504_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13504_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13504_t0.sdf

Formula	C₁₄H₁₅N₅O₅S₂
MW	397.42
InChIKey	MQLRYUCJDNBWMV-RZOUBBMZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	0.7443
PSA	200.75
MR	98.9979
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.25674
PM7_Total_Energy_ev	-4679.83836
PM7_Electronic_Energy_ev	-35266.69329
PM7_Dipole_Debye	4.24718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	370.68
PM7_COSMO_Volue_cubic_ang	424.99
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-4.8475
PM7_Electronigativity_ev	4.8475
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	2.9945528545941125
OPENEYE_Name	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-methyl-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
Canonical_SMILES	CO/N=C(/c1csc(n1)N)C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C
InChI	1/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/f/h17,22H,15H2
InChI_3D	1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1
AuxInfo	1/1/N:13,14,10,1,5,2,7,11,4,9,6,12,8,3,18,15,19,16,17,22,20,21,23,24,26,25/E:(22,23)/F:13,14,10,1,5,2,7,11,4,9,6,12,8,3,18,15,19,16,17,22,20,23,21,24,26,25/rA:41cCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHH/rB:d1;;;d4;;s2;s4;s7;s5;s6;s11;s5;;s2d3;w7;s4s6s12;s3;s9s11;d6;d8;d9;s8;s14s16;s1s3;s10s12;s1;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s18;s18;s19;s23;/rC:-6.7373,2.8437,0;-5.7429,2.7379,0;-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;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;.8653,-.5013,0;-7.2429,.1398,0;-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;-.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;1.1159,-.0687,0;1.2979,-.752,0;.6146,-.9339,0;-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	DB13504_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13504_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13504_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13504_t0.sdf