CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195201_p0 (2537887)

Formula C₁₈H₂₀N₆S

MW 352.46

InChIKey FFCKANMZAMMUQG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.022

PSA 103.48

MR 105.158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.49718

PM7_Total_Energy_ev -3772.43961

PM7_Electronic_Energy_ev -31322.30702

PM7_Dipole_Debye 8.60833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.01

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 349.34

PM7_COSMO_Volue_cubic_ang 410.44

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 8.01

PM7_Energy_Gap_ev 6.857

PM7_Global_Hardness_ev 3.4285

PM7_Global_Softness_ev 0.29167274318214964

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -0.857125

PM7_Electrophilicity_ev 3.061126184920519

OPENEYE_Name 1-[5-(1~{H}-indol-7-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-4-amine

SMILES c1cc2cc[nH]c2c(c1)c3cnc4n3nc(s4)N5CCC(CC5)(C)N

Canonical_SMILES CC1(N)CCN(CC1)c1nn2c(s1)ncc2c1cccc2c1[nH]cc2

InChI 1/C18H20N6S/c1-18(19)6-9-23(10-7-18)17-22-24-14(11-21-16(24)25-17)13-4-2-3-12-5-8-20-15(12)13/h2-5,8,11,20H,6-7,9-10,19H2,1H3

InChI_3D 1S/C18H20N6S/c1-18(19)6-9-23(10-7-18)17-22-24-14(11-21-16(24)25-17)13-4-2-3-12-5-8-20-15(12)13/h2-5,8,11,20H,6-7,9-10,19H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,13,14,6,15,16,5,7,8,10,9,11,12,17,24,21,19,20,23,22,25/E:(6,7)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2s4;d3;d7s8;d5s8;;;;;s13;s14;s13s14;s17;s5d11;d12;s6s9;s10s11s20;s12s15s16;s17;s11s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s21;s24;s24;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;.0589,3.1017,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;.868,2.5138,0;1.3681,4.0528,0;2.9867,4.052,0;5.6447,4.0024,0;5.1093,5.6527,0;4.6885,3.6921,0;4.1531,5.3425,0;5.8502,4.981,0;6.7796,6.4638,0;.3679,4.0528,0;2.6772,3.1011,0;2.6938,1.3169,0;1.6771,3.1016,0;3.9379,4.3606,0;7.4731,4.3263,0;2.1779,4.6401,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;-.4167,2.9472,0;3.7858,.5023,0;6.1444,3.9857,0;5.7145,3.5073,0;4.8751,6.0945,0;5.504,5.9596,0;4.9239,3.251,0;4.2956,3.3829,0;3.6535,5.3621,0;4.0847,5.8378,0;6.356,6.7294,0;7.2033,6.1983,0;7.0452,6.8875,0;2.8483,1.7924,0;7.8669,4.6344,0;7.5429,3.8312,0;

Duplicates CHEMBL5195201_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195201_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195201_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195201_p0.sdf

Formula	C₁₈H₂₀N₆S
MW	352.46
InChIKey	FFCKANMZAMMUQG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.022
PSA	103.48
MR	105.158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.49718
PM7_Total_Energy_ev	-3772.43961
PM7_Electronic_Energy_ev	-31322.30702
PM7_Dipole_Debye	8.60833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.01
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	349.34
PM7_COSMO_Volue_cubic_ang	410.44
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	8.01
PM7_Energy_Gap_ev	6.857
PM7_Global_Hardness_ev	3.4285
PM7_Global_Softness_ev	0.29167274318214964
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-0.857125
PM7_Electrophilicity_ev	3.061126184920519
OPENEYE_Name	1-[5-(1~{H}-indol-7-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-4-amine
SMILES	c1cc2cc[nH]c2c(c1)c3cnc4n3nc(s4)N5CCC(CC5)(C)N
Canonical_SMILES	CC1(N)CCN(CC1)c1nn2c(s1)ncc2c1cccc2c1[nH]cc2
InChI	1/C18H20N6S/c1-18(19)6-9-23(10-7-18)17-22-24-14(11-21-16(24)25-17)13-4-2-3-12-5-8-20-15(12)13/h2-5,8,11,20H,6-7,9-10,19H2,1H3
InChI_3D	1S/C18H20N6S/c1-18(19)6-9-23(10-7-18)17-22-24-14(11-21-16(24)25-17)13-4-2-3-12-5-8-20-15(12)13/h2-5,8,11,20H,6-7,9-10,19H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,13,14,6,15,16,5,7,8,10,9,11,12,17,24,21,19,20,23,22,25/E:(6,7)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2s4;d3;d7s8;d5s8;;;;;s13;s14;s13s14;s17;s5d11;d12;s6s9;s10s11s20;s12s15s16;s17;s11s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s21;s24;s24;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;.0589,3.1017,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;.868,2.5138,0;1.3681,4.0528,0;2.9867,4.052,0;5.6447,4.0024,0;5.1093,5.6527,0;4.6885,3.6921,0;4.1531,5.3425,0;5.8502,4.981,0;6.7796,6.4638,0;.3679,4.0528,0;2.6772,3.1011,0;2.6938,1.3169,0;1.6771,3.1016,0;3.9379,4.3606,0;7.4731,4.3263,0;2.1779,4.6401,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;-.4167,2.9472,0;3.7858,.5023,0;6.1444,3.9857,0;5.7145,3.5073,0;4.8751,6.0945,0;5.504,5.9596,0;4.9239,3.251,0;4.2956,3.3829,0;3.6535,5.3621,0;4.0847,5.8378,0;6.356,6.7294,0;7.2033,6.1983,0;7.0452,6.8875,0;2.8483,1.7924,0;7.8669,4.6344,0;7.5429,3.8312,0;
Duplicates	CHEMBL5195201_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195201_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195201_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195201_p0.sdf