CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07473 (6923)

Formula C₁₈H₁₅NO₃S

MW 325.38

InChIKey JYIHODAXBBPFQF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 2.5698

PSA 71.91

MR 91.8525

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.23657

PM7_Total_Energy_ev -3661.23913

PM7_Electronic_Energy_ev -28011.57546

PM7_Dipole_Debye 2.75387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 313.8

PM7_COSMO_Volue_cubic_ang 371.83

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 2.836675421059009

OPENEYE_Name methyl (3~{R},9~{b}~{R})-5-oxo-9~{b}-phenyl-2,3-dihydrothiazolo[2,3-a]isoindole-3-carboxylate

SMILES c1ccc(cc1)C23c4ccccc4C(=O)N2C(CS3)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1CS[C@]2(N1C(=O)c1c2cccc1)c1ccccc1

InChI 1/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3

InChI_3D 1S/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18+/m0/s1

AuxInfo 1/0/N:18,1,3,4,2,5,7,8,6,9,15,11,10,12,16,13,14,17,19,20,21,22,23/E:(3,4)(7,8)/rA:38cCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s14s15;s11s12;;s13s16s17;d13;d14;s14s18;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s18;s18;s18;/rC:.4833,4.3448,0;;1.4774,4.4538,0;.0753,3.4318,0;.0051,1.0055,0;.8635,-.5043,0;2.0695,3.6415,0;.6675,2.6195,0;.8736,1.5067,0;1.7415,-.0079,0;1.6675,2.7202,0;1.7426,.9967,0;2.6967,-.3194,0;5.9818,1.0022,0;4.2379,1.8138,0;4.2422,.8118,0;2.6984,1.3061,0;7.3787,2.0263,0;3.2908,.4981,0;3.0051,-1.2706,0;6.5731,.1957,0;6.3846,1.9175,0;3.2838,2.1191,0;.1887,4.7489,0;-.4343,-.2478,0;1.6793,4.9112,0;-.4219,3.3795,0;-.4273,1.2566,0;.86,-1.0043,0;2.5665,3.696,0;.4635,2.163,0;.8754,2.0067,0;4.3397,2.3033,0;4.7354,1.7637,0;4.3483,.3232,0;7.3243,2.5234,0;7.8757,2.0807,0;7.4331,1.5293,0;

Duplicates DB07473

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07473.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07473.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07473.sdf

Formula	C₁₈H₁₅NO₃S
MW	325.38
InChIKey	JYIHODAXBBPFQF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	2.5698
PSA	71.91
MR	91.8525
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.23657
PM7_Total_Energy_ev	-3661.23913
PM7_Electronic_Energy_ev	-28011.57546
PM7_Dipole_Debye	2.75387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	313.8
PM7_COSMO_Volue_cubic_ang	371.83
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	2.836675421059009
OPENEYE_Name	methyl (3~{R},9~{b}~{R})-5-oxo-9~{b}-phenyl-2,3-dihydrothiazolo[2,3-a]isoindole-3-carboxylate
SMILES	c1ccc(cc1)C23c4ccccc4C(=O)N2C(CS3)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1CS[C@]2(N1C(=O)c1c2cccc1)c1ccccc1
InChI	1/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3
InChI_3D	1S/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18+/m0/s1
AuxInfo	1/0/N:18,1,3,4,2,5,7,8,6,9,15,11,10,12,16,13,14,17,19,20,21,22,23/E:(3,4)(7,8)/rA:38cCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s14s15;s11s12;;s13s16s17;d13;d14;s14s18;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s18;s18;s18;/rC:.4833,4.3448,0;;1.4774,4.4538,0;.0753,3.4318,0;.0051,1.0055,0;.8635,-.5043,0;2.0695,3.6415,0;.6675,2.6195,0;.8736,1.5067,0;1.7415,-.0079,0;1.6675,2.7202,0;1.7426,.9967,0;2.6967,-.3194,0;5.9818,1.0022,0;4.2379,1.8138,0;4.2422,.8118,0;2.6984,1.3061,0;7.3787,2.0263,0;3.2908,.4981,0;3.0051,-1.2706,0;6.5731,.1957,0;6.3846,1.9175,0;3.2838,2.1191,0;.1887,4.7489,0;-.4343,-.2478,0;1.6793,4.9112,0;-.4219,3.3795,0;-.4273,1.2566,0;.86,-1.0043,0;2.5665,3.696,0;.4635,2.163,0;.8754,2.0067,0;4.3397,2.3033,0;4.7354,1.7637,0;4.3483,.3232,0;7.3243,2.5234,0;7.8757,2.0807,0;7.4331,1.5293,0;
Duplicates	DB07473
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07473.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07473.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07473.sdf