CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188197_p0 (2530151)

Formula C₁₈H₂₂N₆OS

MW 370.47

InChIKey ZNDKYPNCKBVWMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.8531

PSA 107.08

MR 110.903

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.51802

PM7_Total_Energy_ev -4095.09872

PM7_Electronic_Energy_ev -34832.00315

PM7_Dipole_Debye 7.2855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.3

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 358.5

PM7_COSMO_Volue_cubic_ang 442.25

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 8.3

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 2.598326196063095

OPENEYE_Name 1-[2-methyl-4-(2-methylpyrazol-3-yl)-5-(2-piperazin-1-ylthiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone

SMILES c1cnn(c1c2c(c([nH]c2c3csc(n3)N4CCNCC4)C)C(=O)C)C

Canonical_SMILES CC(=O)c1c(C)[nH]c(c1c1ccnn1C)c1csc(n1)N1CCNCC1

InChI 1/C18H22N6OS/c1-11-15(12(2)25)16(14-4-5-20-23(14)3)17(21-11)13-10-26-18(22-13)24-8-6-19-7-9-24/h4-5,10,19,21H,6-9H2,1-3H3

InChI_3D 1S/C18H22N6OS/c1-11-15(12(2)25)16(14-4-5-20-23(14)3)17(21-11)13-10-26-18(22-13)24-8-6-19-7-9-24/h4-5,10,19,21H,6-9H2,1-3H3

AuxInfo 1/0/N:16,17,18,1,2,12,13,14,15,3,9,11,6,7,5,4,8,10,23,19,21,20,22,24,25,26/E:(6,7)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;d3;d1s4;d4s6;d5;;s5;;;s12;s13;s9;s11;;d2;s6d10;s8s9;s7s18s19;s12s13;s10s14s15;d11;s3s10;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s23;/rC:-1.9358,2.4918,0;-2.7446,1.9038,0;1.3658,4.0536,0;-1.2219,4.8609,0;-1.5318,5.8133,0;.3658,4.0549,0;-2.2481,3.4434,0;-.222,4.8639,0;-.7232,6.4043,0;.8674,2.5126,0;-3.197,6.3513,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.725,7.4043,0;-3.4065,7.3292,0;-3.8387,4.251,0;-3.5577,2.4866,0;.0576,3.1021,0;.09,5.8144,0;-3.2497,3.4428,0;.8674,-.4976,0;.8674,1.5126,0;-3.9391,5.681,0;1.6795,3.1038,0;-1.46,2.338,0;-2.7429,1.4038,0;1.659,4.4586,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.225,7.4052,0;-1.225,7.4033,0;-.7259,7.9043,0;-2.9176,7.4339,0;-3.8954,7.2244,0;-3.5112,7.8181,0;-3.4346,4.5455,0;-4.2427,3.9564,0;-4.1332,4.655,0;.5657,5.9684,0;.8674,-.9976,0;

Duplicates CHEMBL5188197_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188197_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188197_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188197_p0.sdf

Formula	C₁₈H₂₂N₆OS
MW	370.47
InChIKey	ZNDKYPNCKBVWMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.8531
PSA	107.08
MR	110.903
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.51802
PM7_Total_Energy_ev	-4095.09872
PM7_Electronic_Energy_ev	-34832.00315
PM7_Dipole_Debye	7.2855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.3
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	358.5
PM7_COSMO_Volue_cubic_ang	442.25
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	8.3
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	2.598326196063095
OPENEYE_Name	1-[2-methyl-4-(2-methylpyrazol-3-yl)-5-(2-piperazin-1-ylthiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cnn(c1c2c(c([nH]c2c3csc(n3)N4CCNCC4)C)C(=O)C)C
Canonical_SMILES	CC(=O)c1c(C)[nH]c(c1c1ccnn1C)c1csc(n1)N1CCNCC1
InChI	1/C18H22N6OS/c1-11-15(12(2)25)16(14-4-5-20-23(14)3)17(21-11)13-10-26-18(22-13)24-8-6-19-7-9-24/h4-5,10,19,21H,6-9H2,1-3H3
InChI_3D	1S/C18H22N6OS/c1-11-15(12(2)25)16(14-4-5-20-23(14)3)17(21-11)13-10-26-18(22-13)24-8-6-19-7-9-24/h4-5,10,19,21H,6-9H2,1-3H3
AuxInfo	1/0/N:16,17,18,1,2,12,13,14,15,3,9,11,6,7,5,4,8,10,23,19,21,20,22,24,25,26/E:(6,7)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;d3;d1s4;d4s6;d5;;s5;;;s12;s13;s9;s11;;d2;s6d10;s8s9;s7s18s19;s12s13;s10s14s15;d11;s3s10;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s23;/rC:-1.9358,2.4918,0;-2.7446,1.9038,0;1.3658,4.0536,0;-1.2219,4.8609,0;-1.5318,5.8133,0;.3658,4.0549,0;-2.2481,3.4434,0;-.222,4.8639,0;-.7232,6.4043,0;.8674,2.5126,0;-3.197,6.3513,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.725,7.4043,0;-3.4065,7.3292,0;-3.8387,4.251,0;-3.5577,2.4866,0;.0576,3.1021,0;.09,5.8144,0;-3.2497,3.4428,0;.8674,-.4976,0;.8674,1.5126,0;-3.9391,5.681,0;1.6795,3.1038,0;-1.46,2.338,0;-2.7429,1.4038,0;1.659,4.4586,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.225,7.4052,0;-1.225,7.4033,0;-.7259,7.9043,0;-2.9176,7.4339,0;-3.8954,7.2244,0;-3.5112,7.8181,0;-3.4346,4.5455,0;-4.2427,3.9564,0;-4.1332,4.655,0;.5657,5.9684,0;.8674,-.9976,0;
Duplicates	CHEMBL5188197_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188197_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188197_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188197_p0.sdf