CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07472 (6922)

Formula C₁₇H₁₅NOS

MW 281.37

InChIKey FQVDJZWFSZSGGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.3366

PSA 45.61

MR 85.9195

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.93195

PM7_Total_Energy_ev -2948.44721

PM7_Electronic_Energy_ev -21787.3479

PM7_Dipole_Debye 2.28711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 287.95

PM7_COSMO_Volue_cubic_ang 329.5

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.8403931466470156

OPENEYE_Name (9~{b}~{R})-9~{b}-(m-tolyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5-one

SMILES c1ccc2c(c1)C(=O)N3C2(SCC3)c4cccc(c4)C

Canonical_SMILES Cc1cccc(c1)[C@]12SCCN1C(=O)c1c2cccc1

InChI 1/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3

InChI_3D 1S/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1

AuxInfo 1/0/N:17,1,2,3,7,6,4,5,14,15,8,12,10,9,11,13,16,18,19,20/rA:35cCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;s6d8;d5s9;d7s8;s9;;s14;s10s11;s12;s13s14s16;d13;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s17;s17;s17;/rC:;.0051,1.0055,0;.0804,3.4211,0;.8635,-.5043,0;.8736,1.5067,0;.673,2.6156,0;.4865,4.3407,0;2.0736,3.6398,0;1.7415,-.0079,0;1.6675,2.7202,0;1.7426,.9967,0;1.4851,4.4547,0;2.6967,-.3194,0;4.2422,.8118,0;4.2379,1.8138,0;2.6984,1.3061,0;2.1921,6.0555,0;3.2908,.4981,0;3.0051,-1.2706,0;3.2838,2.1191,0;-.4343,-.2478,0;-.4273,1.2566,0;-.4166,3.3666,0;.86,-1.0043,0;.8754,2.0067,0;.471,2.1582,0;.1902,4.7434,0;2.5709,3.6921,0;4.7392,.8662,0;4.3483,.3232,0;4.3397,2.3033,0;4.7354,1.7637,0;1.7347,6.2575,0;2.6494,5.8535,0;2.394,6.5129,0;

Duplicates DB07472

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07472.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07472.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07472.sdf

Formula	C₁₇H₁₅NOS
MW	281.37
InChIKey	FQVDJZWFSZSGGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.3366
PSA	45.61
MR	85.9195
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.93195
PM7_Total_Energy_ev	-2948.44721
PM7_Electronic_Energy_ev	-21787.3479
PM7_Dipole_Debye	2.28711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	287.95
PM7_COSMO_Volue_cubic_ang	329.5
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.8403931466470156
OPENEYE_Name	(9~{b}~{R})-9~{b}-(m-tolyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5-one
SMILES	c1ccc2c(c1)C(=O)N3C2(SCC3)c4cccc(c4)C
Canonical_SMILES	Cc1cccc(c1)[C@]12SCCN1C(=O)c1c2cccc1
InChI	1/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3
InChI_3D	1S/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1
AuxInfo	1/0/N:17,1,2,3,7,6,4,5,14,15,8,12,10,9,11,13,16,18,19,20/rA:35cCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;s6d8;d5s9;d7s8;s9;;s14;s10s11;s12;s13s14s16;d13;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s17;s17;s17;/rC:;.0051,1.0055,0;.0804,3.4211,0;.8635,-.5043,0;.8736,1.5067,0;.673,2.6156,0;.4865,4.3407,0;2.0736,3.6398,0;1.7415,-.0079,0;1.6675,2.7202,0;1.7426,.9967,0;1.4851,4.4547,0;2.6967,-.3194,0;4.2422,.8118,0;4.2379,1.8138,0;2.6984,1.3061,0;2.1921,6.0555,0;3.2908,.4981,0;3.0051,-1.2706,0;3.2838,2.1191,0;-.4343,-.2478,0;-.4273,1.2566,0;-.4166,3.3666,0;.86,-1.0043,0;.8754,2.0067,0;.471,2.1582,0;.1902,4.7434,0;2.5709,3.6921,0;4.7392,.8662,0;4.3483,.3232,0;4.3397,2.3033,0;4.7354,1.7637,0;1.7347,6.2575,0;2.6494,5.8535,0;2.394,6.5129,0;
Duplicates	DB07472
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07472.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07472.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07472.sdf