CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197298 (2540160)

Formula C₁₈H₁₄N₄S

MW 318.4

InChIKey IVJDMXYTUQPZQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.37

PSA 74.74

MR 95.3237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.79403

PM7_Total_Energy_ev -3318.85713

PM7_Electronic_Energy_ev -25017.7536

PM7_Dipole_Debye 5.89802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -1.337

PM7_COSMO_Area_square_ang 319.64

PM7_COSMO_Volue_cubic_ang 361.24

PM7_Electron_Affinity_ev 1.337

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 6.976

PM7_Global_Hardness_ev 3.488

PM7_Global_Softness_ev 0.286697247706422

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -0.872

PM7_Electrophilicity_ev 3.3372455561926606

OPENEYE_Name 1-[2-(1~{H}-indol-2-yl)ethyl]thieno[3,2-e]benzotriazole

SMILES c1ccc2c(c1)cc([nH]2)CCn3c4c5ccsc5ccc4nn3

Canonical_SMILES c1ccc2c(c1)[nH]c(c2)CCn1nnc2c1c1ccsc1cc2

InChI 1/C18H14N4S/c1-2-4-15-12(3-1)11-13(19-15)7-9-22-18-14-8-10-23-17(14)6-5-16(18)20-21-22/h1-6,8,10-11,19H,7,9H2

InChI_3D 1S/C18H14N4S/c1-2-4-15-12(3-1)11-13(19-15)7-9-22-18-14-8-10-23-17(14)6-5-16(18)20-21-22/h1-6,8,10-11,19H,7,9H2

AuxInfo 1/0/N:1,2,3,5,4,6,17,7,18,9,8,10,16,11,13,12,15,14,21,19,20,22,23/rA:37nCCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;d3s8;s7;s4;d5s10;s11d12;s6d11;d8;s16;s17;s12;d19;s13s16;s14s18s20;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s21;/rC:-1.4422,-6.4327,0;-2.425,-6.6466,0;-1.1404,-5.4787,0;-2.6014,2.0865,0;-3.106,-5.9064,0;-1.5931,2.0865,0;-.9213,-.4101,0;-1.7097,-3.7341,0;;-1.8102,-4.7362,0;-1.5959,.3392,0;-3.1084,1.2125,0;-2.7942,-4.9503,0;-2.6042,.3489,0;-1.0917,1.2125,0;-2.6317,-3.3289,0;-2.8444,-2.3517,0;-3.0571,-1.3746,0;-4.0855,.9998,0;-4.1854,.0047,0;-3.3018,-4.0805,0;-3.2698,-.3975,0;-.1055,1.0028,0;-1.1053,-6.8022,0;-2.5758,-7.1233,0;-.6518,-5.3726,0;-2.851,2.5198,0;-3.5945,-6.0128,0;-1.3425,2.5192,0;-1.0253,-.8992,0;-1.2779,-3.482,0;.433,-.25,0;-3.333,-2.4581,0;-2.3559,-2.2454,0;-3.5457,-1.481,0;-2.5685,-1.2683,0;-3.7993,-4.0307,0;

Duplicates CHEMBL5197298

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197298.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197298.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197298.sdf

Formula	C₁₈H₁₄N₄S
MW	318.4
InChIKey	IVJDMXYTUQPZQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.37
PSA	74.74
MR	95.3237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.79403
PM7_Total_Energy_ev	-3318.85713
PM7_Electronic_Energy_ev	-25017.7536
PM7_Dipole_Debye	5.89802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-1.337
PM7_COSMO_Area_square_ang	319.64
PM7_COSMO_Volue_cubic_ang	361.24
PM7_Electron_Affinity_ev	1.337
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	6.976
PM7_Global_Hardness_ev	3.488
PM7_Global_Softness_ev	0.286697247706422
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-0.872
PM7_Electrophilicity_ev	3.3372455561926606
OPENEYE_Name	1-[2-(1~{H}-indol-2-yl)ethyl]thieno[3,2-e]benzotriazole
SMILES	c1ccc2c(c1)cc([nH]2)CCn3c4c5ccsc5ccc4nn3
Canonical_SMILES	c1ccc2c(c1)[nH]c(c2)CCn1nnc2c1c1ccsc1cc2
InChI	1/C18H14N4S/c1-2-4-15-12(3-1)11-13(19-15)7-9-22-18-14-8-10-23-17(14)6-5-16(18)20-21-22/h1-6,8,10-11,19H,7,9H2
InChI_3D	1S/C18H14N4S/c1-2-4-15-12(3-1)11-13(19-15)7-9-22-18-14-8-10-23-17(14)6-5-16(18)20-21-22/h1-6,8,10-11,19H,7,9H2
AuxInfo	1/0/N:1,2,3,5,4,6,17,7,18,9,8,10,16,11,13,12,15,14,21,19,20,22,23/rA:37nCCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;d3s8;s7;s4;d5s10;s11d12;s6d11;d8;s16;s17;s12;d19;s13s16;s14s18s20;s9s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s21;/rC:-1.4422,-6.4327,0;-2.425,-6.6466,0;-1.1404,-5.4787,0;-2.6014,2.0865,0;-3.106,-5.9064,0;-1.5931,2.0865,0;-.9213,-.4101,0;-1.7097,-3.7341,0;;-1.8102,-4.7362,0;-1.5959,.3392,0;-3.1084,1.2125,0;-2.7942,-4.9503,0;-2.6042,.3489,0;-1.0917,1.2125,0;-2.6317,-3.3289,0;-2.8444,-2.3517,0;-3.0571,-1.3746,0;-4.0855,.9998,0;-4.1854,.0047,0;-3.3018,-4.0805,0;-3.2698,-.3975,0;-.1055,1.0028,0;-1.1053,-6.8022,0;-2.5758,-7.1233,0;-.6518,-5.3726,0;-2.851,2.5198,0;-3.5945,-6.0128,0;-1.3425,2.5192,0;-1.0253,-.8992,0;-1.2779,-3.482,0;.433,-.25,0;-3.333,-2.4581,0;-2.3559,-2.2454,0;-3.5457,-1.481,0;-2.5685,-1.2683,0;-3.7993,-4.0307,0;
Duplicates	CHEMBL5197298
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197298.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197298.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197298.sdf