CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09062_p0 (8705)

Formula C₁₆H₂₁N₇O₇S₃

MW 519.56

InChIKey JSDXOWVAHXDYCU-FBIXPCFMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 14

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -5.13

logP -0.8109

PSA 278.76

MR 121.158

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.05504

PM7_Total_Energy_ev -6146.25546

PM7_Electronic_Energy_ev -54063.13624

PM7_Dipole_Debye 7.82613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -1.423

PM7_COSMO_Area_square_ang 439.62

PM7_COSMO_Volue_cubic_ang 551.6

PM7_Electron_Affinity_ev 1.423

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 3.5832085919957732

OPENEYE_Name (6~{R},7~{S})-7-[[2-[(2~{S})-2-amino-2-carboxy-ethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES c1(nnnn1C)SCC2=C(N3C(=O)C(C3SC2)(NC(=O)CSCC(C(=O)O)N)OC)C(=O)O

Canonical_SMILES CO[C@@]1(NC(=O)CSC[C@H](C(=O)O)N)C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C

InChI 1/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/f/h18,25,27H

InChI_3D 1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1

AuxInfo 1/1/N:11,12,8,13,15,14,3,16,6,2,7,5,4,9,1,10,22,23,17,18,19,20,21,26,27,29,25,28,24,30,33,31,32/E:(25,26)(27,28)/F:11,12,8,13,15,14,3,16,6,2,7,5,4,9,1,10,22,23,17,18,19,20,21,26,29,27,28,25,24,30,33,31,32/rA:54cCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;;s3;;s4s9;;;s3;s6;;s7s15;d1;s17;d18;s1s11s19;s2s4s9;s16;s6s10;d4;d5;d6;d7;s5;s7;s10s12;s8s9;s1s13;s14s15;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s22;s22;s23;s28;s29;/rC:2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.9929,.1398,0;-9.9929,.1398,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;3.7147,-1.8938,0;-2.7429,3.0058,0;.8653,-.5013,0;-5.9929,.1398,0;-7.9929,.1398,0;-8.9929,.1398,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-8.9929,1.1398,0;-4.4929,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-4.4929,-.7263,0;-10.4929,1.0058,0;-1.7399,-1.9985,0;-10.4929,-.7263,0;-2.7429,2.0058,0;-.8713,1.5112,0;1.7305,-1.0026,0;-6.9929,.1398,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;.6146,-.9339,0;1.1159,-.0687,0;-5.9929,-.3602,0;-5.9929,.6398,0;-7.9929,.6398,0;-7.9929,-.3602,0;-8.9929,-.3602,0;-9.4259,1.3898,0;-8.5599,1.3898,0;-4.7429,1.4388,0;-1.7407,-2.4985,0;-10.9929,-.7263,0;

Duplicates DB09062_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09062_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09062_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09062_p0.sdf

Formula	C₁₆H₂₁N₇O₇S₃
MW	519.56
InChIKey	JSDXOWVAHXDYCU-FBIXPCFMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	14
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-5.13
logP	-0.8109
PSA	278.76
MR	121.158
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.05504
PM7_Total_Energy_ev	-6146.25546
PM7_Electronic_Energy_ev	-54063.13624
PM7_Dipole_Debye	7.82613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-1.423
PM7_COSMO_Area_square_ang	439.62
PM7_COSMO_Volue_cubic_ang	551.6
PM7_Electron_Affinity_ev	1.423
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	3.5832085919957732
OPENEYE_Name	(6~{R},7~{S})-7-[[2-[(2~{S})-2-amino-2-carboxy-ethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	c1(nnnn1C)SCC2=C(N3C(=O)C(C3SC2)(NC(=O)CSCC(C(=O)O)N)OC)C(=O)O
Canonical_SMILES	CO[C@@]1(NC(=O)CSC[C@H](C(=O)O)N)C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C
InChI	1/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/f/h18,25,27H
InChI_3D	1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1
AuxInfo	1/1/N:11,12,8,13,15,14,3,16,6,2,7,5,4,9,1,10,22,23,17,18,19,20,21,26,27,29,25,28,24,30,33,31,32/E:(25,26)(27,28)/F:11,12,8,13,15,14,3,16,6,2,7,5,4,9,1,10,22,23,17,18,19,20,21,26,29,27,28,25,24,30,33,31,32/rA:54cCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;;s3;;s4s9;;;s3;s6;;s7s15;d1;s17;d18;s1s11s19;s2s4s9;s16;s6s10;d4;d5;d6;d7;s5;s7;s10s12;s8s9;s1s13;s14s15;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s22;s22;s23;s28;s29;/rC:2.5973,-.504,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;-4.9929,.1398,0;-9.9929,.1398,0;.0001,1.0055,0;-1.7374,1.0058,0;-2.7429,1.0058,0;3.7147,-1.8938,0;-2.7429,3.0058,0;.8653,-.5013,0;-5.9929,.1398,0;-7.9929,.1398,0;-8.9929,.1398,0;2.7003,.4908,0;3.6801,.6979,0;4.1821,-.1689,0;3.5094,-.9151,0;-1.7375,.0003,0;-8.9929,1.1398,0;-4.4929,1.0058,0;-3.45,-.7068,0;-.0079,-2.0011,0;-4.4929,-.7263,0;-10.4929,1.0058,0;-1.7399,-1.9985,0;-10.4929,-.7263,0;-2.7429,2.0058,0;-.8713,1.5112,0;1.7305,-1.0026,0;-6.9929,.1398,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;3.2254,-1.9965,0;4.2041,-1.7911,0;3.8174,-2.3831,0;-2.2429,3.0058,0;-3.2429,3.0058,0;-2.7429,3.5058,0;.6146,-.9339,0;1.1159,-.0687,0;-5.9929,-.3602,0;-5.9929,.6398,0;-7.9929,.6398,0;-7.9929,-.3602,0;-8.9929,-.3602,0;-9.4259,1.3898,0;-8.5599,1.3898,0;-4.7429,1.4388,0;-1.7407,-2.4985,0;-10.9929,-.7263,0;
Duplicates	DB09062_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09062_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09062_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09062_p0.sdf