CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12190 (9932)

Formula C₁₂H₁₅NO₅S

MW 285.31

InChIKey HGGAKXAHAYOLDJ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP 0.3116

PSA 112.37

MR 71.6026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.88577

PM7_Total_Energy_ev -3514.90393

PM7_Electronic_Energy_ev -23472.77193

PM7_Dipole_Debye 3.15487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 275.22

PM7_COSMO_Volue_cubic_ang 311.45

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 3.062187786843447

OPENEYE_Name (5~{R},6~{S})-6-[(1~{R})-1-hydroxyethyl]-7-oxo-3-[(2~{R})-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

SMILES C1(=C(SC2N1C(=O)C2C(C)O)C3CCCO3)C(=O)O

Canonical_SMILES C[C@H]([C@H]1C(=O)N2[C@@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O

InChI 1/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1

AuxInfo 1/1/N:11,5,6,7,12,8,9,1,2,3,10,4,13,18,14,15,17,16,19/E:(16,17)/F:11,5,6,7,12,8,9,1,2,3,10,4,13,18,14,17,15,16,19/rA:34cCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s5;s2s6;s3;s9;;s9s11;s1s3s10;d3;d4;s7s8;s4;s12;s2s10;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s17;s18;/rC:1.9511,-1.3093,0;2.5392,-.5002,0;0,-1.0001,0;2.2599,-2.2604,0;5.0209,.1594,0;4.5191,-.7074,0;4.3508,.9015,0;3.5392,-.5003,0;;1.0001,0,0;-1.75,1,0;-1.75,0,0;1,-1.0001,0;-.7071,-1.7072,0;3.2381,-2.4685,0;3.435,.4988,0;1.5907,-3.0034,0;-2.75,0,0;1.9514,.3089,0;5.4253,-.1346,0;5.3553,.5311,0;4.3648,-1.183,0;4.9758,-.9109,0;4.7554,1.1952,0;4.1019,1.3352,0;3.4872,-.9976,0;0,.5,0;.9219,.4939,0;-1.25,1,0;-2.25,1,0;-1.75,1.5,0;-1.75,-.5,0;1.7451,-3.479,0;-3,-.433,0;

Duplicates DB12190

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12190.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12190.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12190.sdf

Formula	C₁₂H₁₅NO₅S
MW	285.31
InChIKey	HGGAKXAHAYOLDJ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	0.3116
PSA	112.37
MR	71.6026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.88577
PM7_Total_Energy_ev	-3514.90393
PM7_Electronic_Energy_ev	-23472.77193
PM7_Dipole_Debye	3.15487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	275.22
PM7_COSMO_Volue_cubic_ang	311.45
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	3.062187786843447
OPENEYE_Name	(5~{R},6~{S})-6-[(1~{R})-1-hydroxyethyl]-7-oxo-3-[(2~{R})-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES	C1(=C(SC2N1C(=O)C2C(C)O)C3CCCO3)C(=O)O
Canonical_SMILES	C[C@H]([C@H]1C(=O)N2[C@@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O
InChI	1/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1
AuxInfo	1/1/N:11,5,6,7,12,8,9,1,2,3,10,4,13,18,14,15,17,16,19/E:(16,17)/F:11,5,6,7,12,8,9,1,2,3,10,4,13,18,14,17,15,16,19/rA:34cCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;s5;s2s6;s3;s9;;s9s11;s1s3s10;d3;d4;s7s8;s4;s12;s2s10;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;s17;s18;/rC:1.9511,-1.3093,0;2.5392,-.5002,0;0,-1.0001,0;2.2599,-2.2604,0;5.0209,.1594,0;4.5191,-.7074,0;4.3508,.9015,0;3.5392,-.5003,0;;1.0001,0,0;-1.75,1,0;-1.75,0,0;1,-1.0001,0;-.7071,-1.7072,0;3.2381,-2.4685,0;3.435,.4988,0;1.5907,-3.0034,0;-2.75,0,0;1.9514,.3089,0;5.4253,-.1346,0;5.3553,.5311,0;4.3648,-1.183,0;4.9758,-.9109,0;4.7554,1.1952,0;4.1019,1.3352,0;3.4872,-.9976,0;0,.5,0;.9219,.4939,0;-1.25,1,0;-2.25,1,0;-1.75,1.5,0;-1.75,-.5,0;1.7451,-3.479,0;-3,-.433,0;
Duplicates	DB12190
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12190.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12190.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12190.sdf