CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13120 (10886)

Formula C₁₈H₂₅NO₇S

MW 399.46

InChIKey AWHIMFSHNAAMBM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.77

logP 1.2229

PSA 132.11

MR 105.546

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.01815

PM7_Total_Energy_ev -4976.67995

PM7_Electronic_Energy_ev -39272.54955

PM7_Dipole_Debye 4.39486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 400.67

PM7_COSMO_Volue_cubic_ang 469.6

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 2.8929287035855555

OPENEYE_Name (4~{S})-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5~{H}-thiazole-4-carboxylic acid

SMILES c1cc(c(c(c1)OCCOCCOCCOC)O)C2=NC(CS2)(C(=O)O)C

Canonical_SMILES C[C@@]1(CSC(=N1)c1cccc(c1O)OCCOCCOCCOC)C(=O)O

InChI 1/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)/t18-/m1/s1

AuxInfo 1/1/N:11,12,1,2,3,14,16,18,17,15,13,9,4,5,6,7,8,10,19,21,20,22,24,26,25,23,27/E:(21,22)/F:11,12,1,2,3,14,16,18,17,15,13,9,4,5,6,7,8,10,19,21,22,20,24,26,25,23,27/rA:52cCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;s8s9;s10;;;;s13;s14;;s17;d7s10;d8;s6;s8;s5s13;s12s14;s15s17;s16s18;s7s9;s1;s2;s3;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;/rC:3.9602,.8916,0;3.0087,.5839,0;4.1751,1.8682,0;2.2646,1.2597,0;3.431,2.544,0;2.472,2.2432,0;1.3131,.9519,0;-1.7124,-.3608,0;-.3065,.9519,0;;.1036,-.9946,0;-3.7369,10.2655,0;2.9077,4.1951,0;-2.2603,8.9165,0;2.1694,4.8696,0;-1.522,8.242,0;.6928,6.2186,0;-.0455,6.8931,0;1.0014,0,0;-2.3802,.3835,0;1.7317,2.9155,0;-2.0231,-1.3113,0;3.646,3.5207,0;-2.9986,9.591,0;1.4311,5.5441,0;-.7837,7.5676,0;.5007,1.5426,0;4.3303,.5554,0;2.9034,.0951,0;4.6515,2.02,0;-.7634,.7488,0;-.5571,1.3846,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;-4.0741,9.8964,0;-3.3997,10.6346,0;-4.106,10.6027,0;3.2449,4.5643,0;2.5705,3.826,0;-2.5976,8.5474,0;-1.9231,9.2857,0;1.8322,4.5005,0;2.5067,5.2388,0;-1.1848,8.6112,0;-1.8593,7.8729,0;1.0301,6.5877,0;.3556,5.8494,0;-.3827,6.5239,0;.2918,7.2622,0;1.2555,2.763,0;-2.5124,-1.4144,0;

Duplicates DB13120

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13120.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13120.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13120.sdf

Formula	C₁₈H₂₅NO₇S
MW	399.46
InChIKey	AWHIMFSHNAAMBM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.77
logP	1.2229
PSA	132.11
MR	105.546
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.01815
PM7_Total_Energy_ev	-4976.67995
PM7_Electronic_Energy_ev	-39272.54955
PM7_Dipole_Debye	4.39486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	400.67
PM7_COSMO_Volue_cubic_ang	469.6
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	2.8929287035855555
OPENEYE_Name	(4~{S})-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5~{H}-thiazole-4-carboxylic acid
SMILES	c1cc(c(c(c1)OCCOCCOCCOC)O)C2=NC(CS2)(C(=O)O)C
Canonical_SMILES	C[C@@]1(CSC(=N1)c1cccc(c1O)OCCOCCOCCOC)C(=O)O
InChI	1/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)/t18-/m1/s1
AuxInfo	1/1/N:11,12,1,2,3,14,16,18,17,15,13,9,4,5,6,7,8,10,19,21,20,22,24,26,25,23,27/E:(21,22)/F:11,12,1,2,3,14,16,18,17,15,13,9,4,5,6,7,8,10,19,21,22,20,24,26,25,23,27/rA:52cCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;;s8s9;s10;;;;s13;s14;;s17;d7s10;d8;s6;s8;s5s13;s12s14;s15s17;s16s18;s7s9;s1;s2;s3;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;/rC:3.9602,.8916,0;3.0087,.5839,0;4.1751,1.8682,0;2.2646,1.2597,0;3.431,2.544,0;2.472,2.2432,0;1.3131,.9519,0;-1.7124,-.3608,0;-.3065,.9519,0;;.1036,-.9946,0;-3.7369,10.2655,0;2.9077,4.1951,0;-2.2603,8.9165,0;2.1694,4.8696,0;-1.522,8.242,0;.6928,6.2186,0;-.0455,6.8931,0;1.0014,0,0;-2.3802,.3835,0;1.7317,2.9155,0;-2.0231,-1.3113,0;3.646,3.5207,0;-2.9986,9.591,0;1.4311,5.5441,0;-.7837,7.5676,0;.5007,1.5426,0;4.3303,.5554,0;2.9034,.0951,0;4.6515,2.02,0;-.7634,.7488,0;-.5571,1.3846,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;-4.0741,9.8964,0;-3.3997,10.6346,0;-4.106,10.6027,0;3.2449,4.5643,0;2.5705,3.826,0;-2.5976,8.5474,0;-1.9231,9.2857,0;1.8322,4.5005,0;2.5067,5.2388,0;-1.1848,8.6112,0;-1.8593,7.8729,0;1.0301,6.5877,0;.3556,5.8494,0;-.3827,6.5239,0;.2918,7.2622,0;1.2555,2.763,0;-2.5124,-1.4144,0;
Duplicates	DB13120
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13120.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13120.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13120.sdf