CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01533_s0_p7 (1743)

Formula C₁₆H₂₂NS₂

MW 292.48

InChIKey CBYWMRHUUVRIAF-CISYXAIKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 3.5545

PSA 60.92

MR 89.7697

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.50019

PM7_Total_Energy_ev -2794.91028

PM7_Electronic_Energy_ev -21671.56976

PM7_Dipole_Debye 10.28048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.62

PM7_LUMO_Energy_ev -3.79

PM7_COSMO_Area_square_ang 312.93

PM7_COSMO_Volue_cubic_ang 378.08

PM7_Electron_Affinity_ev 3.79

PM7_Ionization_Energy_ev 11.62

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -7.705

PM7_Electronigativity_ev 7.705

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 7.5819955300127715

OPENEYE_Name diethyl-[(1~{S})-1-methyl-3,3-bis(2-thienyl)allyl]ammonium

SMILES c1cc(sc1)C(=CC(C)[NH+](CC)CC)c2cccs2

Canonical_SMILES CC[NH+]([C@H](C=C(c1cccs1)c1cccs1)C)CC

InChI 1/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3/p+1/fC16H22NS2/h17H/q+1

InChI_3D 1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,1,2,3,4,5,6,9,16,10,7,8,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)(18,19)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;;;;s11;s12;s9s13;s14s15s16;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;4.5293,-.5859,0;1.0015,0,0;3.6155,-.176,0;-.3065,.9518,0;5.1985,.1571,0;1.3133,.9518,0;3.7206,.8201,0;3.1877,2.4681,0;2.9784,1.4902,0;1.6312,5.2208,0;4.456,5.3649,0;1.7753,2.3961,0;2.3734,4.5507,0;3.7858,4.6227,0;2.4455,3.1383,0;3.1157,3.8805,0;.5008,1.5426,0;4.7037,1.0266,0;-.2944,-.4041,0;4.6325,-1.0751,0;1.2949,-.4049,0;3.1821,-.4253,0;-.7821,1.1061,0;5.6956,.1032,0;3.6634,2.6219,0;1.9663,5.5919,0;1.2962,4.8497,0;1.2601,5.5559,0;4.0849,5.7,0;4.8271,5.0298,0;4.7911,5.736,0;2.1464,2.061,0;1.4042,2.7312,0;1.4402,2.025,0;2.7085,4.9218,0;2.0384,4.1795,0;4.1569,4.2876,0;3.4147,4.9578,0;2.0744,3.4734,0;3.4868,3.5454,0;

Duplicates DB01533_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01533_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01533_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01533_s0_p7.sdf

Formula	C₁₆H₂₂NS₂
MW	292.48
InChIKey	CBYWMRHUUVRIAF-CISYXAIKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	3.5545
PSA	60.92
MR	89.7697
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.50019
PM7_Total_Energy_ev	-2794.91028
PM7_Electronic_Energy_ev	-21671.56976
PM7_Dipole_Debye	10.28048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.62
PM7_LUMO_Energy_ev	-3.79
PM7_COSMO_Area_square_ang	312.93
PM7_COSMO_Volue_cubic_ang	378.08
PM7_Electron_Affinity_ev	3.79
PM7_Ionization_Energy_ev	11.62
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-7.705
PM7_Electronigativity_ev	7.705
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	7.5819955300127715
OPENEYE_Name	diethyl-[(1~{S})-1-methyl-3,3-bis(2-thienyl)allyl]ammonium
SMILES	c1cc(sc1)C(=CC(C)[NH+](CC)CC)c2cccs2
Canonical_SMILES	CC[NH+]([C@H](C=C(c1cccs1)c1cccs1)C)CC
InChI	1/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3/p+1/fC16H22NS2/h17H/q+1
InChI_3D	1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,1,2,3,4,5,6,9,16,10,7,8,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)(18,19)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;;;;s11;s12;s9s13;s14s15s16;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;4.5293,-.5859,0;1.0015,0,0;3.6155,-.176,0;-.3065,.9518,0;5.1985,.1571,0;1.3133,.9518,0;3.7206,.8201,0;3.1877,2.4681,0;2.9784,1.4902,0;1.6312,5.2208,0;4.456,5.3649,0;1.7753,2.3961,0;2.3734,4.5507,0;3.7858,4.6227,0;2.4455,3.1383,0;3.1157,3.8805,0;.5008,1.5426,0;4.7037,1.0266,0;-.2944,-.4041,0;4.6325,-1.0751,0;1.2949,-.4049,0;3.1821,-.4253,0;-.7821,1.1061,0;5.6956,.1032,0;3.6634,2.6219,0;1.9663,5.5919,0;1.2962,4.8497,0;1.2601,5.5559,0;4.0849,5.7,0;4.8271,5.0298,0;4.7911,5.736,0;2.1464,2.061,0;1.4042,2.7312,0;1.4402,2.025,0;2.7085,4.9218,0;2.0384,4.1795,0;4.1569,4.2876,0;3.4147,4.9578,0;2.0744,3.4734,0;3.4868,3.5454,0;
Duplicates	DB01533_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01533_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01533_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01533_s0_p7.sdf