CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05152_p7 (5354)

Formula C₁₀H₁₉N₂OS

MW 215.33

InChIKey PHOZOHFUXHPOCK-WNBXJDGLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.5308

PSA 58.84

MR 68.2754

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.21749

PM7_Total_Energy_ev -2323.62647

PM7_Electronic_Energy_ev -15506.21579

PM7_Dipole_Debye 14.93035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.29

PM7_LUMO_Energy_ev -4.134

PM7_COSMO_Area_square_ang 240.57

PM7_COSMO_Volue_cubic_ang 269.56

PM7_Electron_Affinity_ev 4.134

PM7_Ionization_Energy_ev 12.29

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -8.212

PM7_Electronigativity_ev 8.212

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 8.268384502206965

OPENEYE_Name (2~{S})-2-ethyl-8-methyl-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one

SMILES C1(=O)C(SC2(N1)CC[NH+](CC2)C)CC

Canonical_SMILES CC[C@@H]1S[C@]2(NC1=O)CC[N@@H+](CC2)C

InChI 1/C10H18N2OS/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10/h8H,3-7H2,1-2H3,(H,11,13)/p+1/fC10H19N2OS/h11-12H/q+1

InChI_3D 1S/C10H18N2OS/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10/h8H,3-7H2,1-2H3,(H,11,13)/p+1/t8-/m0/s1

AuxInfo 1/1/N:8,9,10,2,3,4,5,6,1,7,11,12,13,14/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;s2s3;;;s6s8;s1s7;s4s5s9;d1;s6s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;/rC:3.575,-.5016,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;6.3063,.2336,0;-.7644,-.6447,0;5.3113,.3331,0;2.617,-.8182,0;;4.3869,-1.0853,0;2.6088,.8144,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;6.3561,.7311,0;6.2565,-.264,0;6.8038,.1838,0;-1.0868,-.2625,0;-1.1466,-.9671,0;-.4421,-1.0269,0;5.3611,.8306,0;5.2615,-.1644,0;2.4649,-1.2945,0;-.3831,.3213,0;

Duplicates DB05152_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05152_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05152_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05152_p7.sdf

Formula	C₁₀H₁₉N₂OS
MW	215.33
InChIKey	PHOZOHFUXHPOCK-WNBXJDGLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.5308
PSA	58.84
MR	68.2754
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.21749
PM7_Total_Energy_ev	-2323.62647
PM7_Electronic_Energy_ev	-15506.21579
PM7_Dipole_Debye	14.93035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.29
PM7_LUMO_Energy_ev	-4.134
PM7_COSMO_Area_square_ang	240.57
PM7_COSMO_Volue_cubic_ang	269.56
PM7_Electron_Affinity_ev	4.134
PM7_Ionization_Energy_ev	12.29
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-8.212
PM7_Electronigativity_ev	8.212
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	8.268384502206965
OPENEYE_Name	(2~{S})-2-ethyl-8-methyl-1-thia-4-aza-8-azoniaspiro[4.5]decan-3-one
SMILES	C1(=O)C(SC2(N1)CC[NH+](CC2)C)CC
Canonical_SMILES	CC[C@@H]1S[C@]2(NC1=O)CC[N@@H+](CC2)C
InChI	1/C10H18N2OS/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10/h8H,3-7H2,1-2H3,(H,11,13)/p+1/fC10H19N2OS/h11-12H/q+1
InChI_3D	1S/C10H18N2OS/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10/h8H,3-7H2,1-2H3,(H,11,13)/p+1/t8-/m0/s1
AuxInfo	1/1/N:8,9,10,2,3,4,5,6,1,7,11,12,13,14/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1;s2s3;;;s6s8;s1s7;s4s5s9;d1;s6s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;/rC:3.575,-.5016,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;6.3063,.2336,0;-.7644,-.6447,0;5.3113,.3331,0;2.617,-.8182,0;;4.3869,-1.0853,0;2.6088,.8144,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;6.3561,.7311,0;6.2565,-.264,0;6.8038,.1838,0;-1.0868,-.2625,0;-1.1466,-.9671,0;-.4421,-1.0269,0;5.3611,.8306,0;5.2615,-.1644,0;2.4649,-1.2945,0;-.3831,.3213,0;
Duplicates	DB05152_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05152_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05152_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05152_p7.sdf