CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107037_p7 (7473)

Formula C₁₃H₂₂N₃S

MW 252.4

InChIKey SBAYDHJDGKVZBW-GNAOLWEINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

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 2.34

logP 3.5938

PSA 71.59

MR 80.7251

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.72922

PM7_Total_Energy_ev -2622.82879

PM7_Electronic_Energy_ev -18590.01833

PM7_Dipole_Debye 4.2286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.202

PM7_LUMO_Energy_ev -3.637

PM7_COSMO_Area_square_ang 300.92

PM7_COSMO_Volue_cubic_ang 325.03

PM7_Electron_Affinity_ev 3.637

PM7_Ionization_Energy_ev 11.202

PM7_Energy_Gap_ev 7.565

PM7_Global_Hardness_ev 3.7825

PM7_Global_Softness_ev 0.26437541308658297

PM7_Chemical_Potential_ev -7.4195

PM7_Electronigativity_ev 7.4195

PM7_Back_Donation_Energy_ev -0.945625

PM7_Electrophilicity_ev 7.276798446794448

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

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

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

InChI 1/C13H21N3S/c1-10(2)5-7-16-6-3-4-11(8-16)12-9-17-13(14)15-12/h4,9-10H,3,5-8H2,1-2H3,(H2,14,15)/p+1/fC13H22N3S/h16H,14H2/q+1

InChI_3D 1S/C13H21N3S/c1-10(2)5-7-16-6-3-4-11(8-16)12-9-17-13(14)15-12/h4,9-10H,3,5-8H2,1-2H3,(H2,14,15)/p+1

AuxInfo 1/1/N:9,10,6,4,11,8,12,7,1,13,5,2,3,16,14,15,17/E:(1,2)/F:m/E:m/rA:39cCCCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;;;s11;s9s10s11;s2d3;s7s8s12;s3;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s16;s16;s15;/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;-1.6513,5.5226,0;-3.0604,5.6431,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-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;-1.3292,5.1402,0;-1.9735,5.905,0;-1.2689,5.8448,0;-2.678,5.9652,0;-3.4428,5.321,0;-3.3825,6.0255,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-4.6066,-.6455,0;-4.5173,.2159,0;.3221,2.3928,0;

Duplicates CHEMBL107037_p7;CHEMBL1203002_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107037_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107037_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107037_p7.sdf

Formula	C₁₃H₂₂N₃S
MW	252.4
InChIKey	SBAYDHJDGKVZBW-GNAOLWEINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
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	2.34
logP	3.5938
PSA	71.59
MR	80.7251
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.72922
PM7_Total_Energy_ev	-2622.82879
PM7_Electronic_Energy_ev	-18590.01833
PM7_Dipole_Debye	4.2286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.202
PM7_LUMO_Energy_ev	-3.637
PM7_COSMO_Area_square_ang	300.92
PM7_COSMO_Volue_cubic_ang	325.03
PM7_Electron_Affinity_ev	3.637
PM7_Ionization_Energy_ev	11.202
PM7_Energy_Gap_ev	7.565
PM7_Global_Hardness_ev	3.7825
PM7_Global_Softness_ev	0.26437541308658297
PM7_Chemical_Potential_ev	-7.4195
PM7_Electronigativity_ev	7.4195
PM7_Back_Donation_Energy_ev	-0.945625
PM7_Electrophilicity_ev	7.276798446794448
OPENEYE_Name	4-[(1~{R})-1-isopentyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]thiazol-2-amine
SMILES	c1c(nc(s1)N)C2=CCC[NH+](C2)CCC(C)C
Canonical_SMILES	CC(CC[N@@H+]1CCC=C(C1)c1csc(n1)N)C
InChI	1/C13H21N3S/c1-10(2)5-7-16-6-3-4-11(8-16)12-9-17-13(14)15-12/h4,9-10H,3,5-8H2,1-2H3,(H2,14,15)/p+1/fC13H22N3S/h16H,14H2/q+1
InChI_3D	1S/C13H21N3S/c1-10(2)5-7-16-6-3-4-11(8-16)12-9-17-13(14)15-12/h4,9-10H,3,5-8H2,1-2H3,(H2,14,15)/p+1
AuxInfo	1/1/N:9,10,6,4,11,8,12,7,1,13,5,2,3,16,14,15,17/E:(1,2)/F:m/E:m/rA:39cCCCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;;;s11;s9s10s11;s2d3;s7s8s12;s3;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s16;s16;s15;/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;-1.6513,5.5226,0;-3.0604,5.6431,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-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;-1.3292,5.1402,0;-1.9735,5.905,0;-1.2689,5.8448,0;-2.678,5.9652,0;-3.4428,5.321,0;-3.3825,6.0255,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-4.6066,-.6455,0;-4.5173,.2159,0;.3221,2.3928,0;
Duplicates	CHEMBL107037_p7;CHEMBL1203002_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107037_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107037_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107037_p7.sdf