CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185321_p0 (2527093)

Formula C₁₈H₁₆N₄S

MW 320.41

InChIKey GSLTUHYZKIWECM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 4.6292

PSA 95.83

MR 94.1691

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.35275

PM7_Total_Energy_ev -3346.95854

PM7_Electronic_Energy_ev -25739.9605

PM7_Dipole_Debye 1.71097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.383

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 322.96

PM7_COSMO_Volue_cubic_ang 382.1

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.383

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 2.891079674742337

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

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

Canonical_SMILES N[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

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/t14-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,17,9,10,12,11,18,13,14,15,16,22,19,21,20,23/rA:39cCCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;7.1094,-5.2417,0;7.0107,-6.2369,0;.868,-.4978,0;.868,1.5138,0;6.3004,-4.6539,0;6.0936,-6.6484,0;3.2858,.5023,0;3.6228,-4.7853,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.3833,-5.0654,0;4.5743,-4.4776,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;5.2752,-6.0647,0;4.573,-3.4762,0;2.6938,1.3169,0;2.3607,-2.5236,0;3.031,-3.9789,0;-.4327,-.2506,0;-.4337,1.2545,0;7.5656,-5.037,0;7.4165,-6.529,0;.8677,-.9978,0;.868,2.0138,0;6.3519,-4.1566,0;6.0442,-7.1459,0;3.7858,.5023,0;3.4691,-5.2611,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;

Duplicates CHEMBL5185321_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185321_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185321_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185321_p0.sdf

Formula	C₁₈H₁₆N₄S
MW	320.41
InChIKey	GSLTUHYZKIWECM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	4.6292
PSA	95.83
MR	94.1691
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.35275
PM7_Total_Energy_ev	-3346.95854
PM7_Electronic_Energy_ev	-25739.9605
PM7_Dipole_Debye	1.71097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.383
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	322.96
PM7_COSMO_Volue_cubic_ang	382.1
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.383
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	2.891079674742337
OPENEYE_Name	(1~{R})-2-(1~{H}-indol-3-yl)-1-[4-(2-pyridyl)thiazol-2-yl]ethanamine
SMILES	c1ccc2c(c1)c(c[nH]2)CC(c3nc(cs3)c4ccccn4)N
Canonical_SMILES	N[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
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/t14-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,17,9,10,12,11,18,13,14,15,16,22,19,21,20,23/rA:39cCCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;7.1094,-5.2417,0;7.0107,-6.2369,0;.868,-.4978,0;.868,1.5138,0;6.3004,-4.6539,0;6.0936,-6.6484,0;3.2858,.5023,0;3.6228,-4.7853,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.3833,-5.0654,0;4.5743,-4.4776,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;5.2752,-6.0647,0;4.573,-3.4762,0;2.6938,1.3169,0;2.3607,-2.5236,0;3.031,-3.9789,0;-.4327,-.2506,0;-.4337,1.2545,0;7.5656,-5.037,0;7.4165,-6.529,0;.8677,-.9978,0;.868,2.0138,0;6.3519,-4.1566,0;6.0442,-7.1459,0;3.7858,.5023,0;3.4691,-5.2611,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;2.2567,-3.0127,0;1.9891,-2.189,0;
Duplicates	CHEMBL5185321_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185321_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185321_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185321_p0.sdf