CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188828_t1 (2530825)

Formula C₁₇H₁₅N₅OS

MW 337.4

InChIKey DDDQHTFJWSCMIB-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.6489

PSA 104.78

MR 94.1704

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.99538

PM7_Total_Energy_ev -3691.31749

PM7_Electronic_Energy_ev -25539.84767

PM7_Dipole_Debye 1.34126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 354.92

PM7_COSMO_Volue_cubic_ang 381.19

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -4.704

PM7_Electronigativity_ev 4.704

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 2.9677596566523605

OPENEYE_Name 6-[3-[(3-methoxyphenyl)methylsulfanyl]-1~{H}-1,2,4-triazol-5-yl]-1~{H}-benzimidazole

SMILES c1cc(cc(c1)OC)CSc2n[nH]c(n2)c3ccc4c(c3)[nH]cn4

Canonical_SMILES COc1cccc(c1)CSc1n[nH]c(n1)c1ccc2c(c1)[nH]cn2

InChI 1/C17H15N5OS/c1-23-13-4-2-3-11(7-13)9-24-17-20-16(21-22-17)12-5-6-14-15(8-12)19-10-18-14/h2-8,10H,9H2,1H3,(H,18,19)(H,20,21,22)/f/h19,21H

InChI_3D 1S/C17H15N5OS/c1-23-13-4-2-3-11(7-13)9-24-17-20-16(21-22-17)12-5-6-14-15(8-12)19-10-18-14/h2-8,10H,9H2,1H3,(H,18,19)(H,20,21,22)

AuxInfo 1/1/N:16,1,3,5,2,4,7,6,17,8,10,9,13,12,11,14,15,21,18,22,19,20,23,24/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2d6;s3d7;s6;s4d11;d5s7;s9;;;s10;s8s11;s14;d15s19;d8s12;d14s15;s13s16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s19;/rC:-5.7527,4.8431,0;;-4.7585,4.7355,0;.868,-.4979,0;-6.3437,4.0299,0;.868,1.5137,0;-4.9402,3.0099,0;3.2858,.5022,0;0,1.0058,0;-4.3492,3.823,0;1.736,1.0058,0;1.736,-.0013,0;-5.9404,3.1092,0;-.8675,1.5033,0;-1.952,2.7035,0;-7.5229,2.405,0;-3.3546,3.7198,0;2.6938,1.3168,0;-1.7789,1.091,0;-2.4527,1.8361,0;2.6938,-.3126,0;-.9719,2.4977,0;-6.5283,2.3003,0;-2.3599,3.6165,0;-5.9554,5.3002,0;-.4327,-.2506,0;-4.4645,5.1399,0;.8677,-.9979,0;-6.8408,4.0837,0;.868,2.0137,0;-4.7356,2.5537,0;3.7858,.5022,0;-7.4705,2.9022,0;-7.5752,1.9077,0;-8.0201,2.4573,0;-3.303,4.2171,0;-3.4062,3.2225,0;2.8483,1.7923,0;-1.8809,.6015,0;

Duplicates CHEMBL5188828_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188828_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188828_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188828_t1.sdf

Formula	C₁₇H₁₅N₅OS
MW	337.4
InChIKey	DDDQHTFJWSCMIB-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.6489
PSA	104.78
MR	94.1704
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.99538
PM7_Total_Energy_ev	-3691.31749
PM7_Electronic_Energy_ev	-25539.84767
PM7_Dipole_Debye	1.34126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	354.92
PM7_COSMO_Volue_cubic_ang	381.19
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-4.704
PM7_Electronigativity_ev	4.704
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	2.9677596566523605
OPENEYE_Name	6-[3-[(3-methoxyphenyl)methylsulfanyl]-1~{H}-1,2,4-triazol-5-yl]-1~{H}-benzimidazole
SMILES	c1cc(cc(c1)OC)CSc2n[nH]c(n2)c3ccc4c(c3)[nH]cn4
Canonical_SMILES	COc1cccc(c1)CSc1n[nH]c(n1)c1ccc2c(c1)[nH]cn2
InChI	1/C17H15N5OS/c1-23-13-4-2-3-11(7-13)9-24-17-20-16(21-22-17)12-5-6-14-15(8-12)19-10-18-14/h2-8,10H,9H2,1H3,(H,18,19)(H,20,21,22)/f/h19,21H
InChI_3D	1S/C17H15N5OS/c1-23-13-4-2-3-11(7-13)9-24-17-20-16(21-22-17)12-5-6-14-15(8-12)19-10-18-14/h2-8,10H,9H2,1H3,(H,18,19)(H,20,21,22)
AuxInfo	1/1/N:16,1,3,5,2,4,7,6,17,8,10,9,13,12,11,14,15,21,18,22,19,20,23,24/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2d6;s3d7;s6;s4d11;d5s7;s9;;;s10;s8s11;s14;d15s19;d8s12;d14s15;s13s16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s19;/rC:-5.7527,4.8431,0;;-4.7585,4.7355,0;.868,-.4979,0;-6.3437,4.0299,0;.868,1.5137,0;-4.9402,3.0099,0;3.2858,.5022,0;0,1.0058,0;-4.3492,3.823,0;1.736,1.0058,0;1.736,-.0013,0;-5.9404,3.1092,0;-.8675,1.5033,0;-1.952,2.7035,0;-7.5229,2.405,0;-3.3546,3.7198,0;2.6938,1.3168,0;-1.7789,1.091,0;-2.4527,1.8361,0;2.6938,-.3126,0;-.9719,2.4977,0;-6.5283,2.3003,0;-2.3599,3.6165,0;-5.9554,5.3002,0;-.4327,-.2506,0;-4.4645,5.1399,0;.8677,-.9979,0;-6.8408,4.0837,0;.868,2.0137,0;-4.7356,2.5537,0;3.7858,.5022,0;-7.4705,2.9022,0;-7.5752,1.9077,0;-8.0201,2.4573,0;-3.303,4.2171,0;-3.4062,3.2225,0;2.8483,1.7923,0;-1.8809,.6015,0;
Duplicates	CHEMBL5188828_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188828_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188828_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188828_t1.sdf