CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07866_p0_t0 (7367)

Formula C₁₅H₂₆N₂OS

MW 282.44

InChIKey SBTHYUAUBLEDJY-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 3.7036

PSA 66.76

MR 87.6327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.47975

PM7_Total_Energy_ev -3038.7063

PM7_Electronic_Energy_ev -23467.27733

PM7_Dipole_Debye 5.30237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 312.84

PM7_COSMO_Volue_cubic_ang 370.29

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -5.224

PM7_Electronigativity_ev 5.224

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 3.2729882465819142

OPENEYE_Name (5~{S})-2-(cyclooctylamino)-5-methyl-5-propyl-thiazol-4-one

SMILES C1(=O)C(SC(=N1)NC2CCCCCCC2)(C)CCC

Canonical_SMILES CCC[C@]1(C)SC(=NC1=O)NC1CCCCCCC1

InChI 1/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/f/h16H

InChI_3D 1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1

AuxInfo 1/1/N:13,12,15,3,4,5,6,7,8,9,14,10,1,2,11,17,16,18,19/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8s9;s1;s11;;s11;s13s14;s1d2;s2s10;d1;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;/rC:;1.3131,.9519,0;4.6134,4.683,0;4.9258,3.724,0;3.7182,5.1398,0;4.4734,2.8265,0;2.7638,4.8251,0;3.5189,2.5117,0;2.3114,3.9276,0;2.6307,2.9709,0;-.3065,.9519,0;-1.9057,.2411,0;-1.8101,3.5479,0;-.8077,1.8172,0;-1.3089,2.6826,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;.5007,1.5426,0;4.7175,5.1721,0;5.1127,4.7093,0;5.3446,3.9971,0;5.2984,3.3906,0;3.4448,5.5584,0;4.0524,5.5118,0;4.9629,2.7247,0;4.5018,2.3273,0;2.2743,4.9269,0;2.7354,5.3243,0;3.7917,2.0926,0;3.1834,2.1409,0;1.8939,3.6525,0;1.938,4.2601,0;2.1315,2.9431,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-2.2428,3.2973,0;-1.3775,3.7985,0;-2.0607,3.9805,0;-1.2404,1.5666,0;-.375,2.0678,0;-.8763,2.9332,0;-1.7416,2.4319,0;2.6357,.9246,0;

Duplicates DB07866_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07866_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07866_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07866_p0_t0.sdf

Formula	C₁₅H₂₆N₂OS
MW	282.44
InChIKey	SBTHYUAUBLEDJY-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	3.7036
PSA	66.76
MR	87.6327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.47975
PM7_Total_Energy_ev	-3038.7063
PM7_Electronic_Energy_ev	-23467.27733
PM7_Dipole_Debye	5.30237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	312.84
PM7_COSMO_Volue_cubic_ang	370.29
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-5.224
PM7_Electronigativity_ev	5.224
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	3.2729882465819142
OPENEYE_Name	(5~{S})-2-(cyclooctylamino)-5-methyl-5-propyl-thiazol-4-one
SMILES	C1(=O)C(SC(=N1)NC2CCCCCCC2)(C)CCC
Canonical_SMILES	CCC[C@]1(C)SC(=NC1=O)NC1CCCCCCC1
InChI	1/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/f/h16H
InChI_3D	1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1
AuxInfo	1/1/N:13,12,15,3,4,5,6,7,8,9,14,10,1,2,11,17,16,18,19/E:(5,6)(7,8)(9,10)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8s9;s1;s11;;s11;s13s14;s1d2;s2s10;d1;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;/rC:;1.3131,.9519,0;4.6134,4.683,0;4.9258,3.724,0;3.7182,5.1398,0;4.4734,2.8265,0;2.7638,4.8251,0;3.5189,2.5117,0;2.3114,3.9276,0;2.6307,2.9709,0;-.3065,.9519,0;-1.9057,.2411,0;-1.8101,3.5479,0;-.8077,1.8172,0;-1.3089,2.6826,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;.5007,1.5426,0;4.7175,5.1721,0;5.1127,4.7093,0;5.3446,3.9971,0;5.2984,3.3906,0;3.4448,5.5584,0;4.0524,5.5118,0;4.9629,2.7247,0;4.5018,2.3273,0;2.2743,4.9269,0;2.7354,5.3243,0;3.7917,2.0926,0;3.1834,2.1409,0;1.8939,3.6525,0;1.938,4.2601,0;2.1315,2.9431,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-2.2428,3.2973,0;-1.3775,3.7985,0;-2.0607,3.9805,0;-1.2404,1.5666,0;-.375,2.0678,0;-.8763,2.9332,0;-1.7416,2.4319,0;2.6357,.9246,0;
Duplicates	DB07866_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07866_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07866_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07866_p0_t0.sdf