CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00920_p0_t1 (1071)

Formula C₁₉H₂₀NOS

MW 310.43

InChIKey GDAOJVVMQJGXRG-WMZNVCNVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.376

PSA 49.75

MR 100.262

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.64682

PM7_Total_Energy_ev -3253.45008

PM7_Electronic_Energy_ev -26070.35756

PM7_Dipole_Debye 19.58163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.929

PM7_LUMO_Energy_ev -3.853

PM7_COSMO_Area_square_ang 316.68

PM7_COSMO_Volue_cubic_ang 377.48

PM7_Electron_Affinity_ev 3.853

PM7_Ionization_Energy_ev 10.929

PM7_Energy_Gap_ev 7.076

PM7_Global_Hardness_ev 3.538

PM7_Global_Softness_ev 0.2826455624646693

PM7_Chemical_Potential_ev -7.391

PM7_Electronigativity_ev 7.391

PM7_Back_Donation_Energy_ev -0.8845

PM7_Electrophilicity_ev 7.720022752967778

OPENEYE_Name 2-(1-methylpiperidin-1-ium-4-yl)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1,3(7),4,9,11,13-hexaen-8-one

SMILES c1csc2c1c(c3ccccc3cc2=O)C4CC[NH+](CC4)C

Canonical_SMILES C[N@@H+]1CC[C@@H](CC1)c1c2ccccc2cc(=O)c2c1ccs2

InChI 1/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11-13H,6-7,9-10H2,1H3/p+1/fC19H20NOS/h20H/q+1

InChI_3D 1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11-13H,6-7,9-10H2,1H3/p+1

AuxInfo 1/1/N:19,5,6,7,8,14,15,1,16,17,2,9,18,12,13,3,11,10,4,20,21,22/E:(6,7)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s5;d5;d6;;s3;s4s9;s7d9;s8d10s12;;;s14;s15;s10s14s15;;s16s17s19;d11;s2s4;s1;s2;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;/rC:2.4217,-.1515,0;3.4215,-.1724,0;2.0929,-1.0958,0;2.8894,-1.7004,0;-.3753,-3.9318,0;-.8307,-3.0415,0;.6234,-3.9826,0;-.2873,-2.202,0;2.1467,-3.3422,0;1.1236,-1.3417,0;2.9134,-2.7001,0;1.1668,-3.1431,0;.7114,-2.2528,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;0,2.0104,0;3.8245,-3.1123,0;3.7106,-1.1297,0;2.1364,.2591,0;3.7238,.2259,0;-.647,-4.3515,0;-1.33,-3.0161,0;.8511,-4.4277,0;-.515,-1.7568,0;2.2696,-3.8268,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates DB00920_p0_t1;DB00920_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00920_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00920_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00920_p0_t1.sdf

Formula	C₁₉H₂₀NOS
MW	310.43
InChIKey	GDAOJVVMQJGXRG-WMZNVCNVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.376
PSA	49.75
MR	100.262
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.64682
PM7_Total_Energy_ev	-3253.45008
PM7_Electronic_Energy_ev	-26070.35756
PM7_Dipole_Debye	19.58163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.929
PM7_LUMO_Energy_ev	-3.853
PM7_COSMO_Area_square_ang	316.68
PM7_COSMO_Volue_cubic_ang	377.48
PM7_Electron_Affinity_ev	3.853
PM7_Ionization_Energy_ev	10.929
PM7_Energy_Gap_ev	7.076
PM7_Global_Hardness_ev	3.538
PM7_Global_Softness_ev	0.2826455624646693
PM7_Chemical_Potential_ev	-7.391
PM7_Electronigativity_ev	7.391
PM7_Back_Donation_Energy_ev	-0.8845
PM7_Electrophilicity_ev	7.720022752967778
OPENEYE_Name	2-(1-methylpiperidin-1-ium-4-yl)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1,3(7),4,9,11,13-hexaen-8-one
SMILES	c1csc2c1c(c3ccccc3cc2=O)C4CC[NH+](CC4)C
Canonical_SMILES	C[N@@H+]1CC[C@@H](CC1)c1c2ccccc2cc(=O)c2c1ccs2
InChI	1/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11-13H,6-7,9-10H2,1H3/p+1/fC19H20NOS/h20H/q+1
InChI_3D	1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11-13H,6-7,9-10H2,1H3/p+1
AuxInfo	1/1/N:19,5,6,7,8,14,15,1,16,17,2,9,18,12,13,3,11,10,4,20,21,22/E:(6,7)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;s5;d5;d6;;s3;s4s9;s7d9;s8d10s12;;;s14;s15;s10s14s15;;s16s17s19;d11;s2s4;s1;s2;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;/rC:2.4217,-.1515,0;3.4215,-.1724,0;2.0929,-1.0958,0;2.8894,-1.7004,0;-.3753,-3.9318,0;-.8307,-3.0415,0;.6234,-3.9826,0;-.2873,-2.202,0;2.1467,-3.3422,0;1.1236,-1.3417,0;2.9134,-2.7001,0;1.1668,-3.1431,0;.7114,-2.2528,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;0,2.0104,0;3.8245,-3.1123,0;3.7106,-1.1297,0;2.1364,.2591,0;3.7238,.2259,0;-.647,-4.3515,0;-1.33,-3.0161,0;.8511,-4.4277,0;-.515,-1.7568,0;2.2696,-3.8268,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	DB00920_p0_t1;DB00920_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00920_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00920_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00920_p0_t1.sdf