CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192443_p0 (2534823)

Formula C₁₆H₂₃N₅S

MW 317.45

InChIKey IGGCHUXCYBHUAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.8311

PSA 87.69

MR 95.0704

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.7819

PM7_Total_Energy_ev -3381.7881

PM7_Electronic_Energy_ev -27120.69091

PM7_Dipole_Debye 7.24094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.319

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 332.53

PM7_COSMO_Volue_cubic_ang 384

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.319

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 2.9198491309071155

OPENEYE_Name 1-[5-(cyclohexen-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-4-amine

SMILES c1c(n2c(n1)sc(n2)N3CCC(CC3)(C)N)C4=CCCCC4

Canonical_SMILES C[C@]1(N)CCN(CC1)c1nn2c(s1)ncc2C1=CCCCC1

InChI 1/C16H23N5S/c1-16(17)7-9-20(10-8-16)15-19-21-13(11-18-14(21)22-15)12-5-3-2-4-6-12/h5,11H,2-4,6-10,17H2,1H3

InChI_3D 1S/C16H23N5S/c1-16(17)7-9-20(10-8-16)15-19-21-13(11-18-14(21)22-15)12-5-3-2-4-6-12/h5,11H,2-4,6-10,17H2,1H3

AuxInfo 1/0/N:16,9,7,10,4,8,11,12,13,14,1,5,2,3,6,15,21,17,18,20,19,22/E:(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;;s4;s5;s7;s8s9;;;s11;s12;s11s12;s15;s1d3;d6;s2s3s18;s6s13s14;s15;s3s6;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s21;s21;/rC:;.5842,-.8118,0;1.5413,.493,0;-.708,-1.9663,0;.2709,-1.7614,0;3.0782,-.0149,0;-1.0254,-2.9146,0;.939,-2.5125,0;-.3573,-3.6657,0;.6283,-3.4684,0;5.5867,-.8949,0;5.5954,.8401,0;4.5816,-.8899,0;4.5902,.8451,0;6.0886,-.0299,0;7.4358,1.087,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;2.4944,.797,0;-.5,.0023,0;-1.0403,-1.5928,0;-1.336,-3.3065,0;-1.465,-2.6764,0;1.2484,-2.1197,0;1.38,-2.7481,0;-.1746,-4.1311,0;-.7834,-3.9272,0;1.1231,-3.54,0;.6418,-3.9682,0;6.0561,-1.0673,0;5.4979,-1.387,0;5.5115,1.333,0;6.0664,1.0078,0;4.6669,-1.3826,0;4.1115,-1.0604,0;4.1219,1.0203,0;4.6804,1.3369,0;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;7.8951,-.991,0;7.3358,-1.6522,0;

Duplicates CHEMBL5192443_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192443_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192443_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192443_p0.sdf

Formula	C₁₆H₂₃N₅S
MW	317.45
InChIKey	IGGCHUXCYBHUAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.8311
PSA	87.69
MR	95.0704
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.7819
PM7_Total_Energy_ev	-3381.7881
PM7_Electronic_Energy_ev	-27120.69091
PM7_Dipole_Debye	7.24094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.319
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	332.53
PM7_COSMO_Volue_cubic_ang	384
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.319
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	2.9198491309071155
OPENEYE_Name	1-[5-(cyclohexen-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-4-amine
SMILES	c1c(n2c(n1)sc(n2)N3CCC(CC3)(C)N)C4=CCCCC4
Canonical_SMILES	C[C@]1(N)CCN(CC1)c1nn2c(s1)ncc2C1=CCCCC1
InChI	1/C16H23N5S/c1-16(17)7-9-20(10-8-16)15-19-21-13(11-18-14(21)22-15)12-5-3-2-4-6-12/h5,11H,2-4,6-10,17H2,1H3
InChI_3D	1S/C16H23N5S/c1-16(17)7-9-20(10-8-16)15-19-21-13(11-18-14(21)22-15)12-5-3-2-4-6-12/h5,11H,2-4,6-10,17H2,1H3
AuxInfo	1/0/N:16,9,7,10,4,8,11,12,13,14,1,5,2,3,6,15,21,17,18,20,19,22/E:(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2d4;;s4;s5;s7;s8s9;;;s11;s12;s11s12;s15;s1d3;d6;s2s3s18;s6s13s14;s15;s3s6;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s21;s21;/rC:;.5842,-.8118,0;1.5413,.493,0;-.708,-1.9663,0;.2709,-1.7614,0;3.0782,-.0149,0;-1.0254,-2.9146,0;.939,-2.5125,0;-.3573,-3.6657,0;.6283,-3.4684,0;5.5867,-.8949,0;5.5954,.8401,0;4.5816,-.8899,0;4.5902,.8451,0;6.0886,-.0299,0;7.4358,1.087,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;2.4944,.797,0;-.5,.0023,0;-1.0403,-1.5928,0;-1.336,-3.3065,0;-1.465,-2.6764,0;1.2484,-2.1197,0;1.38,-2.7481,0;-.1746,-4.1311,0;-.7834,-3.9272,0;1.1231,-3.54,0;.6418,-3.9682,0;6.0561,-1.0673,0;5.4979,-1.387,0;5.5115,1.333,0;6.0664,1.0078,0;4.6669,-1.3826,0;4.1115,-1.0604,0;4.1219,1.0203,0;4.6804,1.3369,0;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;7.8951,-.991,0;7.3358,-1.6522,0;
Duplicates	CHEMBL5192443_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192443_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192443_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192443_p0.sdf