CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108476_p7 (9073)

Formula C₁₃H₂₂N₃S

MW 252.4

InChIKey ZQQLUAMRCWINDM-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 5

Unbranched_Chain 5

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 2.58

logP 3.7379

PSA 71.59

MR 80.7251

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.60041

PM7_Total_Energy_ev -2622.80271

PM7_Electronic_Energy_ev -18324.17633

PM7_Dipole_Debye 3.56926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.207

PM7_LUMO_Energy_ev -3.645

PM7_COSMO_Area_square_ang 304.38

PM7_COSMO_Volue_cubic_ang 324.32

PM7_Electron_Affinity_ev 3.645

PM7_Ionization_Energy_ev 11.207

PM7_Energy_Gap_ev 7.562

PM7_Global_Hardness_ev 3.781

PM7_Global_Softness_ev 0.2644802962179318

PM7_Chemical_Potential_ev -7.426

PM7_Electronigativity_ev 7.426

PM7_Back_Donation_Energy_ev -0.94525

PM7_Electrophilicity_ev 7.2924459137794235

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

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

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

InChI 1/C13H21N3S/c1-2-3-4-7-16-8-5-6-11(9-16)12-10-17-13(14)15-12/h6,10H,2-5,7-9H2,1H3,(H2,14,15)/p+1/fC13H22N3S/h16H,14H2/q+1

InChI_3D 1S/C13H21N3S/c1-2-3-4-7-16-8-5-6-11(9-16)12-10-17-13(14)15-12/h6,10H,2-5,7-9H2,1H3,(H2,14,15)/p+1

AuxInfo 1/1/N:9,10,11,12,6,4,13,8,7,1,5,2,3,16,14,15,17/F:m/rA:39cCCCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;s9;s10;s11;s12;s2d3;s7s8s13;s3;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;-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;-3.3223,6.73,0;-4.0871,6.0857,0;-4.0268,6.7903,0;-3.4428,5.321,0;-2.678,5.9652,0;-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 CHEMBL108476_p7;CHEMBL1202201_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108476_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108476_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108476_p7.sdf

Formula	C₁₃H₂₂N₃S
MW	252.4
InChIKey	ZQQLUAMRCWINDM-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	5
Unbranched_Chain	5
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	2.58
logP	3.7379
PSA	71.59
MR	80.7251
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.60041
PM7_Total_Energy_ev	-2622.80271
PM7_Electronic_Energy_ev	-18324.17633
PM7_Dipole_Debye	3.56926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.207
PM7_LUMO_Energy_ev	-3.645
PM7_COSMO_Area_square_ang	304.38
PM7_COSMO_Volue_cubic_ang	324.32
PM7_Electron_Affinity_ev	3.645
PM7_Ionization_Energy_ev	11.207
PM7_Energy_Gap_ev	7.562
PM7_Global_Hardness_ev	3.781
PM7_Global_Softness_ev	0.2644802962179318
PM7_Chemical_Potential_ev	-7.426
PM7_Electronigativity_ev	7.426
PM7_Back_Donation_Energy_ev	-0.94525
PM7_Electrophilicity_ev	7.2924459137794235
OPENEYE_Name	4-[(1~{R})-1-pentyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]thiazol-2-amine
SMILES	c1c(nc(s1)N)C2=CCC[NH+](C2)CCCCC
Canonical_SMILES	CCCCC[N@@H+]1CCC=C(C1)c1csc(n1)N
InChI	1/C13H21N3S/c1-2-3-4-7-16-8-5-6-11(9-16)12-10-17-13(14)15-12/h6,10H,2-5,7-9H2,1H3,(H2,14,15)/p+1/fC13H22N3S/h16H,14H2/q+1
InChI_3D	1S/C13H21N3S/c1-2-3-4-7-16-8-5-6-11(9-16)12-10-17-13(14)15-12/h6,10H,2-5,7-9H2,1H3,(H2,14,15)/p+1
AuxInfo	1/1/N:9,10,11,12,6,4,13,8,7,1,5,2,3,16,14,15,17/F:m/rA:39cCCCCCCCCCCCCCNN+NSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;s4;s5;s6;;s9;s10;s11;s12;s2d3;s7s8s13;s3;s1s3;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;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;-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;-3.3223,6.73,0;-4.0871,6.0857,0;-4.0268,6.7903,0;-3.4428,5.321,0;-2.678,5.9652,0;-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	CHEMBL108476_p7;CHEMBL1202201_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108476_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108476_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108476_p7.sdf