CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32232_m1 (10152)

Formula C₁₉H₂₄NS₂

MW 330.53

InChIKey ZGSDGGRVFIYKKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 5.3632

PSA 56.48

MR 103.677

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.61656

PM7_Total_Energy_ev -3190.69127

PM7_Electronic_Energy_ev -27215.57659

PM7_Dipole_Debye 10.46285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.373

PM7_LUMO_Energy_ev -3.538

PM7_COSMO_Area_square_ang 330.69

PM7_COSMO_Volue_cubic_ang 412.92

PM7_Electron_Affinity_ev 3.538

PM7_Ionization_Energy_ev 11.373

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -7.4555

PM7_Electronigativity_ev 7.4555

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 7.094381652839822

OPENEYE_Name (5~{R},9~{a}~{R})-7-[bis(2-thienyl)methylene]-5-methyl-1,2,3,4,6,8,9,9~{a}-octahydroquinolizin-5-ium

SMILES c1cc(sc1)C(=C2CCC3CCCC[N+]3(C2)C)c4cccs4

Canonical_SMILES C[N@@+]12CCCC[C@@H]2CCC(=C(c2cccs2)c2cccs2)C1

InChI 1/C19H24NS2/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3/q+1

InChI_3D 1S/C19H24NS2/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3/q+1/t16-,20-/m1/s1

AuxInfo 1/0/N:19,14,15,1,2,16,3,4,11,13,17,5,6,12,9,18,7,8,10,20,21,22/E:(4,5)(7,8)(12,13)(17,18)(21,22)/CRV:20+1/rA:46cCCCCCCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;s9;s9;s11;;s14;s14;s15;s13s16;;s12s17s18s19;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:-.3849,-4.0461,0;-3.322,-.6519,0;-.0719,-3.0947,0;-2.6546,-1.3986,0;-1.3848,-4.0398,0;-2.8166,.2109,0;-.8787,-2.5011,0;-1.7371,-.9968,0;-.0051,-1.0055,0;-.8736,-1.5011,0;;.8584,-1.5098,0;.8685,.5011,0;3.4775,-.0189,0;3.4717,-1.026,0;2.6077,.4925,0;2.5959,-1.5215,0;1.7375,-.0088,0;.8692,-.5095,0;1.7315,-1.0158,0;-1.6938,-3.0883,0;-1.8381,.0027,0;-.093,-4.452,0;-3.8195,-.7018,0;.4043,-2.9425,0;-2.7609,-1.8872,0;-1.68,-4.4434,0;-3.0185,.6683,0;-.4927,-.0851,0;-.1701,.4702,0;1.1769,-1.8952,0;.5346,-1.8908,0;.5481,.8849,0;1.1917,.8826,0;3.6519,.4497,0;3.9693,-.1089,0;3.9647,-.9425,0;3.6391,-1.4972,0;2.2876,.8766,0;2.9312,.8737,0;2.9143,-1.907,0;2.2719,-1.9023,0;2.1696,-.2603,0;.616,-.9406,0;1.1223,-.0783,0;.438,-.2563,0;

Duplicates ChEBI32232_m1;ChEBI145714

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32232_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32232_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32232_m1.sdf

Formula	C₁₉H₂₄NS₂
MW	330.53
InChIKey	ZGSDGGRVFIYKKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	5.3632
PSA	56.48
MR	103.677
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.61656
PM7_Total_Energy_ev	-3190.69127
PM7_Electronic_Energy_ev	-27215.57659
PM7_Dipole_Debye	10.46285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.373
PM7_LUMO_Energy_ev	-3.538
PM7_COSMO_Area_square_ang	330.69
PM7_COSMO_Volue_cubic_ang	412.92
PM7_Electron_Affinity_ev	3.538
PM7_Ionization_Energy_ev	11.373
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-7.4555
PM7_Electronigativity_ev	7.4555
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	7.094381652839822
OPENEYE_Name	(5~{R},9~{a}~{R})-7-[bis(2-thienyl)methylene]-5-methyl-1,2,3,4,6,8,9,9~{a}-octahydroquinolizin-5-ium
SMILES	c1cc(sc1)C(=C2CCC3CCCC[N+]3(C2)C)c4cccs4
Canonical_SMILES	C[N@@+]12CCCC[C@@H]2CCC(=C(c2cccs2)c2cccs2)C1
InChI	1/C19H24NS2/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3/q+1
InChI_3D	1S/C19H24NS2/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3/q+1/t16-,20-/m1/s1
AuxInfo	1/0/N:19,14,15,1,2,16,3,4,11,13,17,5,6,12,9,18,7,8,10,20,21,22/E:(4,5)(7,8)(12,13)(17,18)(21,22)/CRV:20+1/rA:46cCCCCCCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;s7s8d9;s9;s9;s11;;s14;s14;s15;s13s16;;s12s17s18s19;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:-.3849,-4.0461,0;-3.322,-.6519,0;-.0719,-3.0947,0;-2.6546,-1.3986,0;-1.3848,-4.0398,0;-2.8166,.2109,0;-.8787,-2.5011,0;-1.7371,-.9968,0;-.0051,-1.0055,0;-.8736,-1.5011,0;;.8584,-1.5098,0;.8685,.5011,0;3.4775,-.0189,0;3.4717,-1.026,0;2.6077,.4925,0;2.5959,-1.5215,0;1.7375,-.0088,0;.8692,-.5095,0;1.7315,-1.0158,0;-1.6938,-3.0883,0;-1.8381,.0027,0;-.093,-4.452,0;-3.8195,-.7018,0;.4043,-2.9425,0;-2.7609,-1.8872,0;-1.68,-4.4434,0;-3.0185,.6683,0;-.4927,-.0851,0;-.1701,.4702,0;1.1769,-1.8952,0;.5346,-1.8908,0;.5481,.8849,0;1.1917,.8826,0;3.6519,.4497,0;3.9693,-.1089,0;3.9647,-.9425,0;3.6391,-1.4972,0;2.2876,.8766,0;2.9312,.8737,0;2.9143,-1.907,0;2.2719,-1.9023,0;2.1696,-.2603,0;.616,-.9406,0;1.1223,-.0783,0;.438,-.2563,0;
Duplicates	ChEBI32232_m1;ChEBI145714
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32232_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32232_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32232_m1.sdf