CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108476_p0 (9072)

Formula C₁₃H₂₁N₃S

MW 251.39

InChIKey ZQQLUAMRCWINDM-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.5237

PSA 70.39

MR 79.7624

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.57635

PM7_Total_Energy_ev -2615.16609

PM7_Electronic_Energy_ev -17949.37692

PM7_Dipole_Debye 2.45764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 302.26

PM7_COSMO_Volue_cubic_ang 320.49

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -4.4795

PM7_Electronigativity_ev 4.4795

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 2.5709058616271623

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

SMILES c1c(nc(s1)N)C2=CCCN(C2)CCCCC

Canonical_SMILES CCCCCN1CCC=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)/f/h14H2

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)

AuxInfo 1/1/N:9,10,11,12,6,4,13,8,7,1,5,2,3,16,14,15,17/F:m/rA:38cCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHH/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;/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;0,7.0104,0;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;-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;.5,7.0104,0;-.5,7.0104,0;0,7.5104,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-4.6066,-.6455,0;-4.5173,.2159,0;

Duplicates CHEMBL108476_p0;CHEMBL1202201_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108476_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108476_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108476_p0.sdf

Formula	C₁₃H₂₁N₃S
MW	251.39
InChIKey	ZQQLUAMRCWINDM-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.5237
PSA	70.39
MR	79.7624
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.57635
PM7_Total_Energy_ev	-2615.16609
PM7_Electronic_Energy_ev	-17949.37692
PM7_Dipole_Debye	2.45764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	302.26
PM7_COSMO_Volue_cubic_ang	320.49
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-4.4795
PM7_Electronigativity_ev	4.4795
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	2.5709058616271623
OPENEYE_Name	4-[(1~{R})-1-pentyl-3,6-dihydro-2~{H}-pyridin-5-yl]thiazol-2-amine
SMILES	c1c(nc(s1)N)C2=CCCN(C2)CCCCC
Canonical_SMILES	CCCCCN1CCC=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)/f/h14H2
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)
AuxInfo	1/1/N:9,10,11,12,6,4,13,8,7,1,5,2,3,16,14,15,17/F:m/rA:38cCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHH/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;/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;0,7.0104,0;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;-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;.5,7.0104,0;-.5,7.0104,0;0,7.5104,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-4.6066,-.6455,0;-4.5173,.2159,0;
Duplicates	CHEMBL108476_p0;CHEMBL1202201_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108476_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108476_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108476_p0.sdf