CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12641_p7 (10417)

Formula C₁₈H₂₂NS

MW 284.44

InChIKey CVASBKDYSQKLSO-BEVUJJPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 5.1562

PSA 41.91

MR 91.7324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.37476

PM7_Total_Energy_ev -2864.55516

PM7_Electronic_Energy_ev -21935.38401

PM7_Dipole_Debye 18.44144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.747

PM7_LUMO_Energy_ev -3.654

PM7_COSMO_Area_square_ang 319.63

PM7_COSMO_Volue_cubic_ang 366.3

PM7_Electron_Affinity_ev 3.654

PM7_Ionization_Energy_ev 10.747

PM7_Energy_Gap_ev 7.093

PM7_Global_Hardness_ev 3.5465

PM7_Global_Softness_ev 0.28196813760045114

PM7_Chemical_Potential_ev -7.2005

PM7_Electronigativity_ev 7.2005

PM7_Back_Donation_Energy_ev -0.886625

PM7_Electrophilicity_ev 7.309629247145073

OPENEYE_Name 4-[2-(p-tolylsulfanyl)phenyl]piperidin-1-ium

SMILES c1ccc(c(c1)C2CC[NH2+]CC2)Sc3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)Sc1ccccc1C1CC[NH2+]CC1

InChI 1/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3/p+1/fC18H22NS/h19H/q+1

InChI_3D 1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3/p+1

AuxInfo 1/1/N:18,1,2,3,6,4,5,7,8,13,14,15,16,10,17,11,9,12,19,20/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;;;s13;s14;s9s13s14;s10;s15s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;-.5025,-5.8239,0;-2.134,-5.2337,0;1.4282,-3.0497,0;-.1606,-4.8786,0;-1.7921,-4.2884,0;1.1236,-1.3417,0;-1.4875,-5.9966,0;-.8036,-4.1061,0;.7761,-2.2848,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.8276,-6.937,0;0,2.0104,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;-.1809,-6.2067,0;-2.6261,-5.3222,0;1.2596,-3.5204,0;.3319,-4.7922,0;-2.1154,-3.907,0;-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;-2.2978,-6.7669,0;-1.3574,-7.1071,0;-1.9977,-7.4072,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB12641_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12641_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12641_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12641_p7.sdf

Formula	C₁₈H₂₂NS
MW	284.44
InChIKey	CVASBKDYSQKLSO-BEVUJJPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	5.1562
PSA	41.91
MR	91.7324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.37476
PM7_Total_Energy_ev	-2864.55516
PM7_Electronic_Energy_ev	-21935.38401
PM7_Dipole_Debye	18.44144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.747
PM7_LUMO_Energy_ev	-3.654
PM7_COSMO_Area_square_ang	319.63
PM7_COSMO_Volue_cubic_ang	366.3
PM7_Electron_Affinity_ev	3.654
PM7_Ionization_Energy_ev	10.747
PM7_Energy_Gap_ev	7.093
PM7_Global_Hardness_ev	3.5465
PM7_Global_Softness_ev	0.28196813760045114
PM7_Chemical_Potential_ev	-7.2005
PM7_Electronigativity_ev	7.2005
PM7_Back_Donation_Energy_ev	-0.886625
PM7_Electrophilicity_ev	7.309629247145073
OPENEYE_Name	4-[2-(p-tolylsulfanyl)phenyl]piperidin-1-ium
SMILES	c1ccc(c(c1)C2CC[NH2+]CC2)Sc3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)Sc1ccccc1C1CC[NH2+]CC1
InChI	1/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3/p+1/fC18H22NS/h19H/q+1
InChI_3D	1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3/p+1
AuxInfo	1/1/N:18,1,2,3,6,4,5,7,8,13,14,15,16,10,17,11,9,12,19,20/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;;;s13;s14;s9s13s14;s10;s15s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;-.5025,-5.8239,0;-2.134,-5.2337,0;1.4282,-3.0497,0;-.1606,-4.8786,0;-1.7921,-4.2884,0;1.1236,-1.3417,0;-1.4875,-5.9966,0;-.8036,-4.1061,0;.7761,-2.2848,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.8276,-6.937,0;0,2.0104,0;-.2084,-2.4604,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;-.1809,-6.2067,0;-2.6261,-5.3222,0;1.2596,-3.5204,0;.3319,-4.7922,0;-2.1154,-3.907,0;-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;-2.2978,-6.7669,0;-1.3574,-7.1071,0;-1.9977,-7.4072,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB12641_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12641_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12641_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12641_p7.sdf