CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31750_m1_t1 (9746)

Formula C₁₉H₂₀NOS

MW 310.43

InChIKey GDAOJVVMQJGXRG-WMZNVCNVNA-O

Entry_Date 2023-11-01

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 195.72156

PM7_Total_Energy_ev -3253.59878

PM7_Electronic_Energy_ev -26719.29137

PM7_Dipole_Debye 13.58929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.156

PM7_LUMO_Energy_ev -3.845

PM7_COSMO_Area_square_ang 304.87

PM7_COSMO_Volue_cubic_ang 378.75

PM7_Electron_Affinity_ev 3.845

PM7_Ionization_Energy_ev 11.156

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -7.5005

PM7_Electronigativity_ev 7.5005

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 7.694911810969772

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 c1ccc2c(c1)c(c3ccsc3c(=O)c2)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:19,2,1,4,3,15,16,5,17,18,6,14,13,9,7,8,12,11,10,20,21,22/E:(6,7)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s3;s5;s4s7;d8;d7s8;s10;s11;d9s12;s13;s13;s15;s16;;s17s18s19;d12;s6s10;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;/rC:-.8307,-3.0415,0;-.3753,-3.9318,0;-.2873,-2.202,0;.6234,-3.9826,0;2.4217,-.1515,0;3.4215,-.1724,0;.7114,-2.2528,0;2.0929,-1.0958,0;1.1668,-3.1431,0;2.8894,-1.7004,0;1.1236,-1.3417,0;2.9134,-2.7001,0;;2.1467,-3.3422,0;-.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;-1.33,-3.0161,0;-.647,-4.3515,0;-.515,-1.7568,0;.8511,-4.4277,0;2.1364,.2591,0;3.7238,.2259,0;-.321,-.3833,0;2.2697,-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates ChEBI31750_m1_t1;ChEBI92511_p0_t1;ChEBI92511_p7_t1;ChEBI140417_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31750_m1_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31750_m1_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31750_m1_t1.sdf

Formula	C₁₉H₂₀NOS
MW	310.43
InChIKey	GDAOJVVMQJGXRG-WMZNVCNVNA-O
Entry_Date	2023-11-01
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	195.72156
PM7_Total_Energy_ev	-3253.59878
PM7_Electronic_Energy_ev	-26719.29137
PM7_Dipole_Debye	13.58929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.156
PM7_LUMO_Energy_ev	-3.845
PM7_COSMO_Area_square_ang	304.87
PM7_COSMO_Volue_cubic_ang	378.75
PM7_Electron_Affinity_ev	3.845
PM7_Ionization_Energy_ev	11.156
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-7.5005
PM7_Electronigativity_ev	7.5005
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	7.694911810969772
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	c1ccc2c(c1)c(c3ccsc3c(=O)c2)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:19,2,1,4,3,15,16,5,17,18,6,14,13,9,7,8,12,11,10,20,21,22/E:(6,7)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s3;s5;s4s7;d8;d7s8;s10;s11;d9s12;s13;s13;s15;s16;;s17s18s19;d12;s6s10;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;/rC:-.8307,-3.0415,0;-.3753,-3.9318,0;-.2873,-2.202,0;.6234,-3.9826,0;2.4217,-.1515,0;3.4215,-.1724,0;.7114,-2.2528,0;2.0929,-1.0958,0;1.1668,-3.1431,0;2.8894,-1.7004,0;1.1236,-1.3417,0;2.9134,-2.7001,0;;2.1467,-3.3422,0;-.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;-1.33,-3.0161,0;-.647,-4.3515,0;-.515,-1.7568,0;.8511,-4.4277,0;2.1364,.2591,0;3.7238,.2259,0;-.321,-.3833,0;2.2697,-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	ChEBI31750_m1_t1;ChEBI92511_p0_t1;ChEBI92511_p7_t1;ChEBI140417_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31750_m1_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31750_m1_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31750_m1_t1.sdf