CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106305_p7 (6632)

Formula C₁₅H₂₆N₃S

MW 280.45

InChIKey PSODDODKEIFPDE-GYJNKOQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.5181

PSA 71.59

MR 90.3391

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.45867

PM7_Total_Energy_ev -2922.73017

PM7_Electronic_Energy_ev -21344.73958

PM7_Dipole_Debye 2.39494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.199

PM7_LUMO_Energy_ev -3.636

PM7_COSMO_Area_square_ang 344.42

PM7_COSMO_Volue_cubic_ang 367.23

PM7_Electron_Affinity_ev 3.636

PM7_Ionization_Energy_ev 11.199

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -7.4175

PM7_Electronigativity_ev 7.4175

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 7.274799186830623

OPENEYE_Name 4-[(1~{R})-1-heptyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]thiazol-2-amine

SMILES c1c(nc(s1)N)C2=CCC[NH+](C2)CCCCCCC

Canonical_SMILES CCCCCCC[N@@H+]1CCC=C(C1)c1csc(n1)N

InChI 1/C15H25N3S/c1-2-3-4-5-6-9-18-10-7-8-13(11-18)14-12-19-15(16)17-14/h8,12H,2-7,9-11H2,1H3,(H2,16,17)/p+1/fC15H26N3S/h18H,16H2/q+1

InChI_3D 1S/C15H25N3S/c1-2-3-4-5-6-9-18-10-7-8-13(11-18)14-12-19-15(16)17-14/h8,12H,2-7,9-11H2,1H3,(H2,16,17)/p+1

AuxInfo 1/1/N:9,10,11,12,13,14,6,4,15,8,7,1,5,2,3,18,16,17,19/F:m/rA:45cCCCCCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;s9;s10;s11;s12;s13;s14;s2d3;s7s8s15;s3;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s17;/rC:-1.8372,-.9983,0;-1.7328,-.0038,0;-3.3186,-.3437,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9933,7.9374,0;-4.349,7.1727,0;-3.7047,6.4079,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.6488,.401,0;0,2.0104,0;-4.3133,-.2406,0;-2.8143,-1.2123,0;-1.4646,-1.3317,0;0,-.5,0;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;-5.3757,7.6153,0;-4.6109,8.2596,0;-5.3154,8.3198,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-3.3223,6.73,0;-4.0871,6.0857,0;-2.678,5.9652,0;-3.4428,5.321,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.6066,-.6455,0;-4.5173,.2159,0;.3221,2.3928,0;

Duplicates CHEMBL106305_p7;CHEMBL1203004_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106305_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106305_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106305_p7.sdf

Formula	C₁₅H₂₆N₃S
MW	280.45
InChIKey	PSODDODKEIFPDE-GYJNKOQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.5181
PSA	71.59
MR	90.3391
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.45867
PM7_Total_Energy_ev	-2922.73017
PM7_Electronic_Energy_ev	-21344.73958
PM7_Dipole_Debye	2.39494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.199
PM7_LUMO_Energy_ev	-3.636
PM7_COSMO_Area_square_ang	344.42
PM7_COSMO_Volue_cubic_ang	367.23
PM7_Electron_Affinity_ev	3.636
PM7_Ionization_Energy_ev	11.199
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-7.4175
PM7_Electronigativity_ev	7.4175
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	7.274799186830623
OPENEYE_Name	4-[(1~{R})-1-heptyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]thiazol-2-amine
SMILES	c1c(nc(s1)N)C2=CCC[NH+](C2)CCCCCCC
Canonical_SMILES	CCCCCCC[N@@H+]1CCC=C(C1)c1csc(n1)N
InChI	1/C15H25N3S/c1-2-3-4-5-6-9-18-10-7-8-13(11-18)14-12-19-15(16)17-14/h8,12H,2-7,9-11H2,1H3,(H2,16,17)/p+1/fC15H26N3S/h18H,16H2/q+1
InChI_3D	1S/C15H25N3S/c1-2-3-4-5-6-9-18-10-7-8-13(11-18)14-12-19-15(16)17-14/h8,12H,2-7,9-11H2,1H3,(H2,16,17)/p+1
AuxInfo	1/1/N:9,10,11,12,13,14,6,4,15,8,7,1,5,2,3,18,16,17,19/F:m/rA:45cCCCCCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;s9;s10;s11;s12;s13;s14;s2d3;s7s8s15;s3;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s17;/rC:-1.8372,-.9983,0;-1.7328,-.0038,0;-3.3186,-.3437,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9933,7.9374,0;-4.349,7.1727,0;-3.7047,6.4079,0;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.6488,.401,0;0,2.0104,0;-4.3133,-.2406,0;-2.8143,-1.2123,0;-1.4646,-1.3317,0;0,-.5,0;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;-5.3757,7.6153,0;-4.6109,8.2596,0;-5.3154,8.3198,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-3.3223,6.73,0;-4.0871,6.0857,0;-2.678,5.9652,0;-3.4428,5.321,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.6066,-.6455,0;-4.5173,.2159,0;.3221,2.3928,0;
Duplicates	CHEMBL106305_p7;CHEMBL1203004_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106305_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106305_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106305_p7.sdf