CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00920_p7_t0 (1072)

Formula C₁₉H₂₀NOS

MW 310.43

InChIKey ZCVMWBYGMWKGHF-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 0

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 3.09

logP 4.1665

PSA 49.75

MR 96.8312

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.25812

PM7_Total_Energy_ev -3254.92689

PM7_Electronic_Energy_ev -26147.67312

PM7_Dipole_Debye 18.18676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.435

PM7_LUMO_Energy_ev -3.772

PM7_COSMO_Area_square_ang 316.38

PM7_COSMO_Volue_cubic_ang 381.02

PM7_Electron_Affinity_ev 3.772

PM7_Ionization_Energy_ev 11.435

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -7.6035

PM7_Electronigativity_ev 7.6035

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 7.544461992692157

OPENEYE_Name 2-(1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

SMILES c1ccc2c(c1)C(=C3CC[NH+](CC3)C)c4ccsc4C(=O)C2

Canonical_SMILES C[N@@H+]1CC/C(=C/2c3ccccc3CC(=O)c3c2ccs3)/CC1

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/h2-5,8,11H,6-7,9-10,12H2,1H3/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/h2-5,8,11H,6-7,9-10,12H2,1H3/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:d1;s1;s2;;d5;d3;s5;d4s7;d8;s7s8;s10;d11;s9s12;s13;s13;s15;s16;;s17s18s19;d12;s6s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;/rC:2.5896,-1.7985,0;2.8121,-2.7734,0;1.634,-1.5037,0;2.0791,-3.4536,0;-1.7594,-1.671,0;-2.5125,-2.3289,0;.901,-2.1839,0;-.901,-2.1839,0;1.1235,-3.1588,0;-1.1235,-3.1588,0;0,-1.75,0;-.5,-3.9406,0;;.5,-3.9406,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;-.9339,-4.8416,0;-2.1195,-3.2484,0;2.9561,-1.4584,0;3.2899,-2.9208,0;1.5228,-1.0162,0;2.1903,-3.941,0;-1.8042,-1.173,0;-3,-2.2177,0;.9505,-4.1576,0;.3887,-4.4281,0;-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 DB00920_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00920_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00920_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00920_p7_t0.sdf

Formula	C₁₉H₂₀NOS
MW	310.43
InChIKey	ZCVMWBYGMWKGHF-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	0
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	3.09
logP	4.1665
PSA	49.75
MR	96.8312
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.25812
PM7_Total_Energy_ev	-3254.92689
PM7_Electronic_Energy_ev	-26147.67312
PM7_Dipole_Debye	18.18676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.435
PM7_LUMO_Energy_ev	-3.772
PM7_COSMO_Area_square_ang	316.38
PM7_COSMO_Volue_cubic_ang	381.02
PM7_Electron_Affinity_ev	3.772
PM7_Ionization_Energy_ev	11.435
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-7.6035
PM7_Electronigativity_ev	7.6035
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	7.544461992692157
OPENEYE_Name	2-(1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILES	c1ccc2c(c1)C(=C3CC[NH+](CC3)C)c4ccsc4C(=O)C2
Canonical_SMILES	C[N@@H+]1CC/C(=C/2c3ccccc3CC(=O)c3c2ccs3)/CC1
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/h2-5,8,11H,6-7,9-10,12H2,1H3/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/h2-5,8,11H,6-7,9-10,12H2,1H3/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:d1;s1;s2;;d5;d3;s5;d4s7;d8;s7s8;s10;d11;s9s12;s13;s13;s15;s16;;s17s18s19;d12;s6s10;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;/rC:2.5896,-1.7985,0;2.8121,-2.7734,0;1.634,-1.5037,0;2.0791,-3.4536,0;-1.7594,-1.671,0;-2.5125,-2.3289,0;.901,-2.1839,0;-.901,-2.1839,0;1.1235,-3.1588,0;-1.1235,-3.1588,0;0,-1.75,0;-.5,-3.9406,0;;.5,-3.9406,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;-.9339,-4.8416,0;-2.1195,-3.2484,0;2.9561,-1.4584,0;3.2899,-2.9208,0;1.5228,-1.0162,0;2.1903,-3.941,0;-1.8042,-1.173,0;-3,-2.2177,0;.9505,-4.1576,0;.3887,-4.4281,0;-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	DB00920_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00920_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00920_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00920_p7_t0.sdf