CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105623_p7 (5825)

Formula C₁₅H₂₂NS₂

MW 280.47

InChIKey KBDGMPYTNATHKA-OFTFDXOPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

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 0

XLogP3 0

XLogP 4.28

logP 2.8897

PSA 60.92

MR 84.6447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.01902

PM7_Total_Energy_ev -2672.35588

PM7_Electronic_Energy_ev -19155.71682

PM7_Dipole_Debye 5.58695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.545

PM7_LUMO_Energy_ev -3.587

PM7_COSMO_Area_square_ang 332.93

PM7_COSMO_Volue_cubic_ang 369.06

PM7_Electron_Affinity_ev 3.587

PM7_Ionization_Energy_ev 11.545

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -7.566

PM7_Electronigativity_ev 7.566

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 7.193309374214627

OPENEYE_Name propyl-bis[2-(3-thienyl)ethyl]ammonium

SMILES c1cscc1CC[NH+](CCc2ccsc2)CCC

Canonical_SMILES CCC[NH+](CCc1ccsc1)CCc1ccsc1

InChI 1/C15H21NS2/c1-2-7-16(8-3-14-5-10-17-12-14)9-4-15-6-11-18-13-15/h5-6,10-13H,2-4,7-9H2,1H3/p+1/fC15H22NS2/h16H/q+1

InChI_3D 1S/C15H21NS2/c1-2-7-16(8-3-14-5-10-17-12-14)9-4-15-6-11-18-13-15/h5-6,10-13H,2-4,7-9H2,1H3/p+1

AuxInfo 1/1/N:9,12,10,11,1,2,15,13,14,3,4,5,6,7,8,16,17,18/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;;s7;s8;s9;s10;s11;s12;s13s14s15;s3s5;s4s6;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;5.1911,.3327,0;-.3065,.9518,0;6.1429,.6392,0;1.3133,.9518,0;6.1429,-.9806,0;1.0015,0,0;5.1911,-.6688,0;.3327,-4.1896,0;1.5883,-.8097,0;4.3814,-1.2556,0;1.1425,-3.6028,0;2.1751,-1.6195,0;3.5717,-1.8424,0;1.9522,-3.016,0;2.7619,-2.4292,0;.5008,1.5426,0;6.7337,-.1681,0;-.2944,-.4041,0;4.787,.6272,0;-.7821,1.1061,0;6.2972,1.1148,0;1.789,1.1056,0;6.2967,-1.4563,0;.0393,-3.7847,0;.6262,-4.5945,0;-.0721,-4.483,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.6748,-1.6604,0;4.088,-.8507,0;1.4359,-4.0077,0;.8491,-3.1979,0;2.58,-1.326,0;1.7703,-1.9129,0;3.8651,-2.2472,0;3.2782,-1.4375,0;2.2456,-3.4208,0;1.6588,-2.6111,0;3.0553,-2.834,0;

Duplicates CHEMBL105623_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105623_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105623_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105623_p7.sdf

Formula	C₁₅H₂₂NS₂
MW	280.47
InChIKey	KBDGMPYTNATHKA-OFTFDXOPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
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	0
XLogP3	0
XLogP	4.28
logP	2.8897
PSA	60.92
MR	84.6447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.01902
PM7_Total_Energy_ev	-2672.35588
PM7_Electronic_Energy_ev	-19155.71682
PM7_Dipole_Debye	5.58695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.545
PM7_LUMO_Energy_ev	-3.587
PM7_COSMO_Area_square_ang	332.93
PM7_COSMO_Volue_cubic_ang	369.06
PM7_Electron_Affinity_ev	3.587
PM7_Ionization_Energy_ev	11.545
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-7.566
PM7_Electronigativity_ev	7.566
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	7.193309374214627
OPENEYE_Name	propyl-bis[2-(3-thienyl)ethyl]ammonium
SMILES	c1cscc1CC[NH+](CCc2ccsc2)CCC
Canonical_SMILES	CCC[NH+](CCc1ccsc1)CCc1ccsc1
InChI	1/C15H21NS2/c1-2-7-16(8-3-14-5-10-17-12-14)9-4-15-6-11-18-13-15/h5-6,10-13H,2-4,7-9H2,1H3/p+1/fC15H22NS2/h16H/q+1
InChI_3D	1S/C15H21NS2/c1-2-7-16(8-3-14-5-10-17-12-14)9-4-15-6-11-18-13-15/h5-6,10-13H,2-4,7-9H2,1H3/p+1
AuxInfo	1/1/N:9,12,10,11,1,2,15,13,14,3,4,5,6,7,8,16,17,18/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCN+SSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;;s7;s8;s9;s10;s11;s12;s13s14s15;s3s5;s4s6;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;5.1911,.3327,0;-.3065,.9518,0;6.1429,.6392,0;1.3133,.9518,0;6.1429,-.9806,0;1.0015,0,0;5.1911,-.6688,0;.3327,-4.1896,0;1.5883,-.8097,0;4.3814,-1.2556,0;1.1425,-3.6028,0;2.1751,-1.6195,0;3.5717,-1.8424,0;1.9522,-3.016,0;2.7619,-2.4292,0;.5008,1.5426,0;6.7337,-.1681,0;-.2944,-.4041,0;4.787,.6272,0;-.7821,1.1061,0;6.2972,1.1148,0;1.789,1.1056,0;6.2967,-1.4563,0;.0393,-3.7847,0;.6262,-4.5945,0;-.0721,-4.483,0;1.9932,-.5163,0;1.1834,-1.1031,0;4.6748,-1.6604,0;4.088,-.8507,0;1.4359,-4.0077,0;.8491,-3.1979,0;2.58,-1.326,0;1.7703,-1.9129,0;3.8651,-2.2472,0;3.2782,-1.4375,0;2.2456,-3.4208,0;1.6588,-2.6111,0;3.0553,-2.834,0;
Duplicates	CHEMBL105623_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105623_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105623_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105623_p7.sdf