CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194699_m1_p0 (107876)

Formula C₁₁H₁₃ClN₂S

MW 240.75

InChIKey YBFRGUQODLQHAT-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 2.6869

PSA 49.69

MR 74.8507

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.14677

PM7_Total_Energy_ev -2342.5269

PM7_Electronic_Energy_ev -14644.11063

PM7_Dipole_Debye 2.46471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 250

PM7_COSMO_Volue_cubic_ang 279.05

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 2.622621094221257

OPENEYE_Name 2-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine

SMILES c1cc(ccc1CSC2=NCCCN2)Cl

Canonical_SMILES Clc1ccc(cc1)CSC1=NCCCN1

InChI 1/C11H13ClN2S/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11/h2-5H,1,6-8H2,(H,13,14)/f/h13H

InChI_3D 1S/C11H13ClN2S/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11/h2-5H,1,6-8H2,(H,13,14)

AuxInfo 1/1/N:8,1,2,3,4,9,10,11,5,6,7,15,12,13,14/E:(2,3)(4,5)(6,7)(13,14)/F:8,1,2,3,4,10,9,11,5,6,7,15,13,12,14/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCNNSClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s5;d7s9;s7s10;s7s11;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:1.742,4.0026,0;3.477,3.9976,0;1.7449,5.0078,0;3.4799,5.0028,0;2.608,3.5026,0;2.6139,5.513,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;2.6167,6.513,0;1.3086,3.7532,0;3.9089,3.7457,0;1.3119,5.2578,0;3.9143,5.2502,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates ChEBI194699_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194699_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194699_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194699_m1_p0.sdf

Formula	C₁₁H₁₃ClN₂S
MW	240.75
InChIKey	YBFRGUQODLQHAT-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	2.6869
PSA	49.69
MR	74.8507
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.14677
PM7_Total_Energy_ev	-2342.5269
PM7_Electronic_Energy_ev	-14644.11063
PM7_Dipole_Debye	2.46471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	250
PM7_COSMO_Volue_cubic_ang	279.05
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	2.622621094221257
OPENEYE_Name	2-[(4-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILES	c1cc(ccc1CSC2=NCCCN2)Cl
Canonical_SMILES	Clc1ccc(cc1)CSC1=NCCCN1
InChI	1/C11H13ClN2S/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11/h2-5H,1,6-8H2,(H,13,14)/f/h13H
InChI_3D	1S/C11H13ClN2S/c12-10-4-2-9(3-5-10)8-15-11-13-6-1-7-14-11/h2-5H,1,6-8H2,(H,13,14)
AuxInfo	1/1/N:8,1,2,3,4,9,10,11,5,6,7,15,12,13,14/E:(2,3)(4,5)(6,7)(13,14)/F:8,1,2,3,4,10,9,11,5,6,7,15,13,12,14/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCNNSClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s5;d7s9;s7s10;s7s11;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:1.742,4.0026,0;3.477,3.9976,0;1.7449,5.0078,0;3.4799,5.0028,0;2.608,3.5026,0;2.6139,5.513,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;2.6167,6.513,0;1.3086,3.7532,0;3.9089,3.7457,0;1.3119,5.2578,0;3.9143,5.2502,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	ChEBI194699_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194699_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194699_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194699_m1_p0.sdf