CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00689_p0_t0 (760)

Formula C₁₈H₁₉N₃O₆S

MW 405.42

InChIKey FUBBGQLTSCSAON-RVJKNMGLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.3

logP 1.0172

PSA 164.33

MR 102.951

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.77088

PM7_Total_Energy_ev -4973.52221

PM7_Electronic_Energy_ev -38997.3067

PM7_Dipole_Debye 4.04126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 388.14

PM7_COSMO_Volue_cubic_ang 456.49

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -5.0605

PM7_Electronigativity_ev 5.0605

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 3.102199909145972

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

SMILES c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)COC(=O)C)N

Canonical_SMILES CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)[C@@H](c1ccccc1)N

InChI 1/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/f/h20,25H

InChI_3D 1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1

AuxInfo 1/1/N:16,1,2,3,4,5,17,13,12,6,8,18,14,7,11,9,15,10,20,21,19,25,24,22,23,26,27,28/E:(3,4)(5,6)(25,26)/F:16,1,2,3,4,5,17,13,12,6,8,18,14,7,11,9,15,10,20,21,19,25,24,22,26,23,27,28/E:(3,4)(5,6)/rA:47cCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;s8;s9;s14;s12;s8;s6s11;s7s9s15;s18;s11s14;d9;d10;d11;d12;s10;s12s17;s13s15;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s20;s20;s21;s26;/rC:-9.0033,1.8718,0;-8.5058,2.7393,0;-8.5058,1.0043,0;-7.5006,2.7393,0;-7.5006,1.0043,0;-6.9929,1.8718,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;1.729,-2.0026,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;.8653,-.5013,0;-5.2429,1.8718,0;-1.7375,.0003,0;-5.2429,2.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;.8622,-2.5013,0;-1.7399,-1.9985,0;1.7305,-1.0026,0;-.8713,1.5112,0;-9.5033,1.8718,0;-8.7564,3.172,0;-8.7564,.5717,0;-7.2519,3.1731,0;-7.2519,.5706,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,1.3718,0;-5.6759,3.1218,0;-4.8099,3.1218,0;-3.9929,.5728,0;-1.7407,-2.4985,0;

Duplicates DB00689_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00689_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00689_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00689_p0_t0.sdf

Formula	C₁₈H₁₉N₃O₆S
MW	405.42
InChIKey	FUBBGQLTSCSAON-RVJKNMGLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.3
logP	1.0172
PSA	164.33
MR	102.951
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.77088
PM7_Total_Energy_ev	-4973.52221
PM7_Electronic_Energy_ev	-38997.3067
PM7_Dipole_Debye	4.04126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	388.14
PM7_COSMO_Volue_cubic_ang	456.49
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-5.0605
PM7_Electronigativity_ev	5.0605
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	3.102199909145972
OPENEYE_Name	(6~{R},7~{R})-3-(acetoxymethyl)-7-[[(2~{R})-2-amino-2-phenyl-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1ccc(cc1)C(C(=O)NC2C(=O)N3C2SCC(=C3C(=O)O)COC(=O)C)N
Canonical_SMILES	CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)[C@@H](c1ccccc1)N
InChI	1/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/f/h20,25H
InChI_3D	1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1
AuxInfo	1/1/N:16,1,2,3,4,5,17,13,12,6,8,18,14,7,11,9,15,10,20,21,19,25,24,22,23,26,27,28/E:(3,4)(5,6)(25,26)/F:16,1,2,3,4,5,17,13,12,6,8,18,14,7,11,9,15,10,20,21,19,25,24,22,26,23,27,28/E:(3,4)(5,6)/rA:47cCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;s8;s9;s14;s12;s8;s6s11;s7s9s15;s18;s11s14;d9;d10;d11;d12;s10;s12s17;s13s15;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s17;s17;s18;s20;s20;s21;s26;/rC:-9.0033,1.8718,0;-8.5058,2.7393,0;-8.5058,1.0043,0;-7.5006,2.7393,0;-7.5006,1.0043,0;-6.9929,1.8718,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.2429,1.8718,0;1.729,-2.0026,0;.0001,1.0055,0;-2.7429,1.0058,0;-1.7374,1.0058,0;2.5943,-2.504,0;.8653,-.5013,0;-5.2429,1.8718,0;-1.7375,.0003,0;-5.2429,2.8718,0;-3.7429,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-3.7429,2.7379,0;.8622,-2.5013,0;-1.7399,-1.9985,0;1.7305,-1.0026,0;-.8713,1.5112,0;-9.5033,1.8718,0;-8.7564,3.172,0;-8.7564,.5717,0;-7.2519,3.1731,0;-7.2519,.5706,0;.1718,1.4751,0;.4924,.9183,0;-2.7429,1.5058,0;-1.8679,1.4885,0;2.3436,-2.9366,0;2.8449,-2.0713,0;3.0269,-2.7546,0;.6146,-.9339,0;1.1159,-.0687,0;-5.2429,1.3718,0;-5.6759,3.1218,0;-4.8099,3.1218,0;-3.9929,.5728,0;-1.7407,-2.4985,0;
Duplicates	DB00689_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00689_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00689_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00689_p0_t0.sdf