CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185321_p7 (2527094)

Formula C₁₈H₁₇N₄S

MW 321.42

InChIKey GSLTUHYZKIWECM-YHLIPKEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.2121

PSA 97.45

MR 95.4268

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 257.47411

PM7_Total_Energy_ev -3354.12419

PM7_Electronic_Energy_ev -25955.64274

PM7_Dipole_Debye 12.68455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.132

PM7_LUMO_Energy_ev -4.164

PM7_COSMO_Area_square_ang 327.41

PM7_COSMO_Volue_cubic_ang 385.87

PM7_Electron_Affinity_ev 4.164

PM7_Ionization_Energy_ev 11.132

PM7_Energy_Gap_ev 6.968

PM7_Global_Hardness_ev 3.484

PM7_Global_Softness_ev 0.2870264064293915

PM7_Chemical_Potential_ev -7.648

PM7_Electronigativity_ev 7.648

PM7_Back_Donation_Energy_ev -0.871

PM7_Electrophilicity_ev 8.394360505166475

OPENEYE_Name [(1~{R})-2-(1~{H}-indol-3-yl)-1-[4-(2-pyridyl)thiazol-2-yl]ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(c3nc(cs3)c4ccccn4)[NH3+]

Canonical_SMILES [NH3+][C@@H](c1scc(n1)c1ccccn1)Cc1c[nH]c2c1cccc2

InChI 1/C18H16N4S/c19-14(9-12-10-21-15-6-2-1-5-13(12)15)18-22-17(11-23-18)16-7-3-4-8-20-16/h1-8,10-11,14,21H,9,19H2/p+1/fC18H17N4S/h19H/q+1

InChI_3D 1S/C18H16N4S/c19-14(9-12-10-21-15-6-2-1-5-13(12)15)18-22-17(11-23-18)16-7-3-4-8-20-16/h1-8,10-11,14,21H,9,19H2/p+1/t14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,9,10,12,11,18,13,14,15,16,22,19,21,20,23/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNNN+SHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5;d9s11;d6s11;d7;d10s14;;s12;s16s17;d8s14;s15d16;s9s13;s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s21;s22;s22;s22;/rC:;0,1.0058,0;.5164,-6.7256,0;-.4787,-6.6269,0;.868,-.4978,0;.868,1.5138,0;1.1042,-5.9166,0;-.8903,-5.7098,0;3.2858,.5023,0;.9728,-3.239,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.6927,-4.9995,0;1.2805,-4.1905,0;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;-.3066,-4.8914,0;2.2819,-4.1892,0;2.6938,1.3169,0;3.8524,-3.879,0;1.7792,-2.6473,0;-.4327,-.2506,0;-.4337,1.2545,0;.7211,-7.1818,0;-.7709,-7.0327,0;.8677,-.9978,0;.868,2.0138,0;1.6015,-5.9681,0;-1.3878,-5.6604,0;3.7858,.5023,0;.497,-3.0853,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.0069,-4.3546,0;

Duplicates CHEMBL5185321_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185321_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185321_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185321_p7.sdf

Formula	C₁₈H₁₇N₄S
MW	321.42
InChIKey	GSLTUHYZKIWECM-YHLIPKEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.2121
PSA	97.45
MR	95.4268
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	257.47411
PM7_Total_Energy_ev	-3354.12419
PM7_Electronic_Energy_ev	-25955.64274
PM7_Dipole_Debye	12.68455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.132
PM7_LUMO_Energy_ev	-4.164
PM7_COSMO_Area_square_ang	327.41
PM7_COSMO_Volue_cubic_ang	385.87
PM7_Electron_Affinity_ev	4.164
PM7_Ionization_Energy_ev	11.132
PM7_Energy_Gap_ev	6.968
PM7_Global_Hardness_ev	3.484
PM7_Global_Softness_ev	0.2870264064293915
PM7_Chemical_Potential_ev	-7.648
PM7_Electronigativity_ev	7.648
PM7_Back_Donation_Energy_ev	-0.871
PM7_Electrophilicity_ev	8.394360505166475
OPENEYE_Name	[(1~{R})-2-(1~{H}-indol-3-yl)-1-[4-(2-pyridyl)thiazol-2-yl]ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(c3nc(cs3)c4ccccn4)[NH3+]
Canonical_SMILES	[NH3+][C@@H](c1scc(n1)c1ccccn1)Cc1c[nH]c2c1cccc2
InChI	1/C18H16N4S/c19-14(9-12-10-21-15-6-2-1-5-13(12)15)18-22-17(11-23-18)16-7-3-4-8-20-16/h1-8,10-11,14,21H,9,19H2/p+1/fC18H17N4S/h19H/q+1
InChI_3D	1S/C18H16N4S/c19-14(9-12-10-21-15-6-2-1-5-13(12)15)18-22-17(11-23-18)16-7-3-4-8-20-16/h1-8,10-11,14,21H,9,19H2/p+1/t14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,9,10,12,11,18,13,14,15,16,22,19,21,20,23/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNNN+SHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5;d9s11;d6s11;d7;d10s14;;s12;s16s17;d8s14;s15d16;s9s13;s18;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s21;s22;s22;s22;/rC:;0,1.0058,0;.5164,-6.7256,0;-.4787,-6.6269,0;.868,-.4978,0;.868,1.5138,0;1.1042,-5.9166,0;-.8903,-5.7098,0;3.2858,.5023,0;.9728,-3.239,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.6927,-4.9995,0;1.2805,-4.1905,0;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;-.3066,-4.8914,0;2.2819,-4.1892,0;2.6938,1.3169,0;3.8524,-3.879,0;1.7792,-2.6473,0;-.4327,-.2506,0;-.4337,1.2545,0;.7211,-7.1818,0;-.7709,-7.0327,0;.8677,-.9978,0;.868,2.0138,0;1.6015,-5.9681,0;-1.3878,-5.6604,0;3.7858,.5023,0;.497,-3.0853,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.0069,-4.3546,0;
Duplicates	CHEMBL5185321_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185321_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185321_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185321_p7.sdf