CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101054_p7 (1121)

Formula C₁₂H₂₀N₃OS

MW 254.37

InChIKey MHWUWCDFTFBXNV-MCNXJCSMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.588

PSA 67.69

MR 75.8007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.36455

PM7_Total_Energy_ev -2767.09047

PM7_Electronic_Energy_ev -18904.69826

PM7_Dipole_Debye 14.80494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.545

PM7_LUMO_Energy_ev -4.01

PM7_COSMO_Area_square_ang 297.22

PM7_COSMO_Volue_cubic_ang 317.49

PM7_Electron_Affinity_ev 4.01

PM7_Ionization_Energy_ev 11.545

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -7.7775

PM7_Electronigativity_ev 7.7775

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 8.027804412740544

OPENEYE_Name 3-butoxy-4-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1,2,5-thiadiazole

SMILES c1(c(nsn1)OCCCC)C2=CCC[NH+](C2)C

Canonical_SMILES CCCCOc1nsnc1C1=CCC[N@H+](C1)C

InChI 1/C12H19N3OS/c1-3-4-8-16-12-11(13-17-14-12)10-6-5-7-15(2)9-10/h6H,3-5,7-9H2,1-2H3/p+1/fC12H20N3OS/h15H/q+1

InChI_3D 1S/C12H19N3OS/c1-3-4-8-16-12-11(13-17-14-12)10-6-5-7-15(2)9-10/h6H,3-5,7-9H2,1-2H3/p+1

AuxInfo 1/1/N:8,9,10,11,5,3,7,12,6,4,1,2,13,14,15,16,17/F:m/rA:37cCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1d3;s3;s4;s5;;;s8;s10;s11;d1;d2;s6s7s9;s2s12;s13s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:-1.7328,-.0038,0;-1.8373,-.9998,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9197,-5.5816,0;-1.1275,3.3488,0;-1.7131,-4.6032,0;-1.5065,-3.6248,0;-1.2999,-2.6463,0;-2.6474,.4004,0;-2.8165,-1.2105,0;0,2.0104,0;-1.0933,-1.6679,0;-3.3192,-.3408,0;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;-2.4089,-5.4783,0;-1.4305,-5.6849,0;-2.023,-6.0708,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-1.2239,-4.7065,0;-2.2023,-4.4999,0;-1.0173,-3.7281,0;-1.9957,-3.5215,0;-.8107,-2.7496,0;-1.7891,-2.543,0;.3221,2.3928,0;

Duplicates CHEMBL101054_p7;CHEMBL420007_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101054_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101054_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101054_p7.sdf

Formula	C₁₂H₂₀N₃OS
MW	254.37
InChIKey	MHWUWCDFTFBXNV-MCNXJCSMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.588
PSA	67.69
MR	75.8007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.36455
PM7_Total_Energy_ev	-2767.09047
PM7_Electronic_Energy_ev	-18904.69826
PM7_Dipole_Debye	14.80494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.545
PM7_LUMO_Energy_ev	-4.01
PM7_COSMO_Area_square_ang	297.22
PM7_COSMO_Volue_cubic_ang	317.49
PM7_Electron_Affinity_ev	4.01
PM7_Ionization_Energy_ev	11.545
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-7.7775
PM7_Electronigativity_ev	7.7775
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	8.027804412740544
OPENEYE_Name	3-butoxy-4-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1,2,5-thiadiazole
SMILES	c1(c(nsn1)OCCCC)C2=CCC[NH+](C2)C
Canonical_SMILES	CCCCOc1nsnc1C1=CCC[N@H+](C1)C
InChI	1/C12H19N3OS/c1-3-4-8-16-12-11(13-17-14-12)10-6-5-7-15(2)9-10/h6H,3-5,7-9H2,1-2H3/p+1/fC12H20N3OS/h15H/q+1
InChI_3D	1S/C12H19N3OS/c1-3-4-8-16-12-11(13-17-14-12)10-6-5-7-15(2)9-10/h6H,3-5,7-9H2,1-2H3/p+1
AuxInfo	1/1/N:8,9,10,11,5,3,7,12,6,4,1,2,13,14,15,16,17/F:m/rA:37cCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1d3;s3;s4;s5;;;s8;s10;s11;d1;d2;s6s7s9;s2s12;s13s14;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:-1.7328,-.0038,0;-1.8373,-.9998,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9197,-5.5816,0;-1.1275,3.3488,0;-1.7131,-4.6032,0;-1.5065,-3.6248,0;-1.2999,-2.6463,0;-2.6474,.4004,0;-2.8165,-1.2105,0;0,2.0104,0;-1.0933,-1.6679,0;-3.3192,-.3408,0;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;-2.4089,-5.4783,0;-1.4305,-5.6849,0;-2.023,-6.0708,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-1.2239,-4.7065,0;-2.2023,-4.4999,0;-1.0173,-3.7281,0;-1.9957,-3.5215,0;-.8107,-2.7496,0;-1.7891,-2.543,0;.3221,2.3928,0;
Duplicates	CHEMBL101054_p7;CHEMBL420007_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101054_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101054_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101054_p7.sdf