CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188197_p7 (2530152)

Formula C₁₈H₂₃N₆OS

MW 371.48

InChIKey ZNDKYPNCKBVWMH-JBGTUBNUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 3.0673

PSA 111.66

MR 111.866

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 225.27464

PM7_Total_Energy_ev -4102.00544

PM7_Electronic_Energy_ev -35378.88491

PM7_Dipole_Debye 25.43534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.874

PM7_LUMO_Energy_ev -4.091

PM7_COSMO_Area_square_ang 358.74

PM7_COSMO_Volue_cubic_ang 442.22

PM7_Electron_Affinity_ev 4.091

PM7_Ionization_Energy_ev 10.874

PM7_Energy_Gap_ev 6.783

PM7_Global_Hardness_ev 3.3915

PM7_Global_Softness_ev 0.2948547840188707

PM7_Chemical_Potential_ev -7.4825

PM7_Electronigativity_ev 7.4825

PM7_Back_Donation_Energy_ev -0.847875

PM7_Electrophilicity_ev 8.254136259767066

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

SMILES c1cnn(c1c2c(c([nH]c2c3csc(n3)N4CC[NH2+]CC4)C)C(=O)C)C

Canonical_SMILES CC(=O)c1c(C)[nH]c(c1c1ccnn1C)c1csc(n1)N1CC[NH2+]CC1

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/p+1/fC18H23N6OS/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-1.9358,-2.4819,0;-2.7446,-1.8939,0;1.3658,-4.0437,0;-1.2219,-4.851,0;-1.5318,-5.8034,0;.3658,-4.045,0;-2.2481,-3.4335,0;-.222,-4.854,0;-.7232,-6.3944,0;.8674,-2.5027,0;-2.4833,-6.1108,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-.725,-7.3944,0;-2.6928,-7.0886,0;-4.2804,-4.8471,0;-3.5577,-2.4767,0;.0576,-3.0922,0;.09,-5.8045,0;-3.2497,-3.4329,0;.8674,.5075,0;.8674,-1.5027,0;-3.2254,-5.4405,0;1.6795,-3.0939,0;-1.46,-2.3281,0;-2.7429,-1.3939,0;1.659,-4.4487,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-1.225,-7.3934,0;-.225,-7.3953,0;-.7259,-7.8944,0;-3.1817,-6.9839,0;-2.2039,-7.1934,0;-2.7976,-7.5775,0;-4.6845,-4.5526,0;-3.8764,-5.1416,0;-4.575,-5.2512,0;.5657,-5.9585,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates CHEMBL5188197_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188197_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188197_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188197_p7.sdf

Formula	C₁₈H₂₃N₆OS
MW	371.48
InChIKey	ZNDKYPNCKBVWMH-JBGTUBNUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	3.0673
PSA	111.66
MR	111.866
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	225.27464
PM7_Total_Energy_ev	-4102.00544
PM7_Electronic_Energy_ev	-35378.88491
PM7_Dipole_Debye	25.43534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.874
PM7_LUMO_Energy_ev	-4.091
PM7_COSMO_Area_square_ang	358.74
PM7_COSMO_Volue_cubic_ang	442.22
PM7_Electron_Affinity_ev	4.091
PM7_Ionization_Energy_ev	10.874
PM7_Energy_Gap_ev	6.783
PM7_Global_Hardness_ev	3.3915
PM7_Global_Softness_ev	0.2948547840188707
PM7_Chemical_Potential_ev	-7.4825
PM7_Electronigativity_ev	7.4825
PM7_Back_Donation_Energy_ev	-0.847875
PM7_Electrophilicity_ev	8.254136259767066
OPENEYE_Name	1-[2-methyl-4-(2-methylpyrazol-3-yl)-5-(2-piperazin-4-ium-1-ylthiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cnn(c1c2c(c([nH]c2c3csc(n3)N4CC[NH2+]CC4)C)C(=O)C)C
Canonical_SMILES	CC(=O)c1c(C)[nH]c(c1c1ccnn1C)c1csc(n1)N1CC[NH2+]CC1
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/p+1/fC18H23N6OS/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-1.9358,-2.4819,0;-2.7446,-1.8939,0;1.3658,-4.0437,0;-1.2219,-4.851,0;-1.5318,-5.8034,0;.3658,-4.045,0;-2.2481,-3.4335,0;-.222,-4.854,0;-.7232,-6.3944,0;.8674,-2.5027,0;-2.4833,-6.1108,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-.725,-7.3944,0;-2.6928,-7.0886,0;-4.2804,-4.8471,0;-3.5577,-2.4767,0;.0576,-3.0922,0;.09,-5.8045,0;-3.2497,-3.4329,0;.8674,.5075,0;.8674,-1.5027,0;-3.2254,-5.4405,0;1.6795,-3.0939,0;-1.46,-2.3281,0;-2.7429,-1.3939,0;1.659,-4.4487,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-1.225,-7.3934,0;-.225,-7.3953,0;-.7259,-7.8944,0;-3.1817,-6.9839,0;-2.2039,-7.1934,0;-2.7976,-7.5775,0;-4.6845,-4.5526,0;-3.8764,-5.1416,0;-4.575,-5.2512,0;.5657,-5.9585,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	CHEMBL5188197_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188197_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188197_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188197_p7.sdf