CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12343_s0 (10099)

Formula C₁₆H₁₈N₂O₇S₂

MW 414.45

InChIKey BVCKFLJARNKCSS-PNUDJGTNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP 0.8509

PSA 186.78

MR 100.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.95078

PM7_Total_Energy_ev -4999.98013

PM7_Electronic_Energy_ev -39754.76476

PM7_Dipole_Debye 8.19428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 369.49

PM7_COSMO_Volue_cubic_ang 457.52

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -5.308

PM7_Electronigativity_ev 5.308

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 3.480096837944664

OPENEYE_Name (2~{S},5~{R},6~{S})-6-[[(2~{R})-2-carboxy-2-(3-thienyl)acetyl]amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES c1cscc1C(C(=O)NC2(C(=O)N3C2SC(C3C(=O)O)(C)C)OC)C(=O)O

Canonical_SMILES CO[C@@]1(NC(=O)[C@@H](c2cscc2)C(=O)O)C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C

InChI 1/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/f/h17,20,22H

InChI_3D 1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8-,9+,14-,16+/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,16,9,7,8,6,5,10,12,11,18,17,21,22,24,20,23,19,25,26,27/E:(1,2)(20,21)(22,23)/F:13,14,15,1,2,3,4,16,9,7,8,6,5,10,12,11,18,17,21,24,22,23,20,19,25,26,27/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s6;;s5s10;s9;s12;s12;;s4s7s8;s5s9s10;s7s11;d5;d6;d7;d8;s6;s8;s11s15;s2s3;s10s12;s1;s2;s3;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s23;s24;/rC:-5.5877,-.0551,0;-6.5382,-.3654,0;-5.5877,-1.677,0;-5,-.866,0;0,-1.0001,0;1.5442,-2.2228,0;-2.25,-.866,0;-3.25,-1.866,0;1.9511,-1.3093,0;1.0001,0,0;;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;0,2,0;-3.25,-.866,0;1,-1.0001,0;-1.75,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1.75,-1.7321,0;-4.116,-2.366,0;.5497,-2.3271,0;-2.384,-2.366,0;0,1,0;-6.5429,-1.3658,0;1.9514,.3089,0;-5.4332,.4205,0;-6.9423,-.0709,0;-5.4331,-2.1525,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.5,2,0;-.5,2,0;0,2.5,0;-3.25,-.366,0;-2,.433,0;.3462,-2.7839,0;-2.384,-2.866,0;

Duplicates DB12343_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12343_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12343_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12343_s0.sdf

Formula	C₁₆H₁₈N₂O₇S₂
MW	414.45
InChIKey	BVCKFLJARNKCSS-PNUDJGTNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	0.8509
PSA	186.78
MR	100.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.95078
PM7_Total_Energy_ev	-4999.98013
PM7_Electronic_Energy_ev	-39754.76476
PM7_Dipole_Debye	8.19428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	369.49
PM7_COSMO_Volue_cubic_ang	457.52
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-5.308
PM7_Electronigativity_ev	5.308
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	3.480096837944664
OPENEYE_Name	(2~{S},5~{R},6~{S})-6-[[(2~{R})-2-carboxy-2-(3-thienyl)acetyl]amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	c1cscc1C(C(=O)NC2(C(=O)N3C2SC(C3C(=O)O)(C)C)OC)C(=O)O
Canonical_SMILES	CO[C@@]1(NC(=O)[C@@H](c2cscc2)C(=O)O)C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI	1/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/f/h17,20,22H
InChI_3D	1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8-,9+,14-,16+/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,16,9,7,8,6,5,10,12,11,18,17,21,22,24,20,23,19,25,26,27/E:(1,2)(20,21)(22,23)/F:13,14,15,1,2,3,4,16,9,7,8,6,5,10,12,11,18,17,21,24,22,23,20,19,25,26,27/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s6;;s5s10;s9;s12;s12;;s4s7s8;s5s9s10;s7s11;d5;d6;d7;d8;s6;s8;s11s15;s2s3;s10s12;s1;s2;s3;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s23;s24;/rC:-5.5877,-.0551,0;-6.5382,-.3654,0;-5.5877,-1.677,0;-5,-.866,0;0,-1.0001,0;1.5442,-2.2228,0;-2.25,-.866,0;-3.25,-1.866,0;1.9511,-1.3093,0;1.0001,0,0;;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;0,2,0;-3.25,-.866,0;1,-1.0001,0;-1.75,0,0;-.7071,-1.7072,0;2.1318,-3.0319,0;-1.75,-1.7321,0;-4.116,-2.366,0;.5497,-2.3271,0;-2.384,-2.366,0;0,1,0;-6.5429,-1.3658,0;1.9514,.3089,0;-5.4332,.4205,0;-6.9423,-.0709,0;-5.4331,-2.1525,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;.5,2,0;-.5,2,0;0,2.5,0;-3.25,-.366,0;-2,.433,0;.3462,-2.7839,0;-2.384,-2.866,0;
Duplicates	DB12343_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12343_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12343_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12343_s0.sdf