CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188828_t0 (2530824)

Formula C₁₇H₁₅N₅OS

MW 337.4

InChIKey DDDQHTFJWSCMIB-CMLSCEPHNA-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 102.14438

PM7_Total_Energy_ev -3691.35187

PM7_Electronic_Energy_ev -25539.20927

PM7_Dipole_Debye 3.06969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 355.15

PM7_COSMO_Volue_cubic_ang 381.91

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 2.9059679226069246

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

SMILES c1cc(cc(c1)OC)CSc2nnc([nH]2)c3ccc4c(c3)nc[nH]4

Canonical_SMILES COc1cccc(c1)CSc1nnc([nH]1)c1ccc2c(c1)nc[nH]2

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/h18,20H

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;d8s11;d14;d15s19;s8s12;s14s15;s13s16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s21;s22;/rC:.4191,-5.939,0;;-.1746,-5.1343,0;.868,.5079,0;.0144,-6.8591,0;.868,-1.5037,0;-1.5738,-6.1605,0;3.2858,-.5036,0;0,-1.0058,0;-1.169,-5.2404,0;1.736,-1.0071,0;1.736,0,0;-.9841,-6.9746,0;-.8653,-1.507,0;-1.9455,-2.7112,0;-.7954,-8.6963,0;-1.7592,-4.4332,0;2.6938,-1.3184,0;-1.7804,-1.0998,0;-2.4509,-1.8479,0;2.6938,.311,0;-.9674,-2.5033,0;-1.3868,-7.8899,0;-2.3495,-3.6259,0;.9161,-5.8838,0;-.4337,.2487,0;.0267,-4.6767,0;.868,1.0079,0;.3113,-7.2615,0;.8677,-2.0037,0;-2.0709,-6.2136,0;3.7858,-.5036,0;-.3922,-8.4006,0;-1.1986,-8.992,0;-.4997,-9.0995,0;-2.1629,-4.7283,0;-1.3556,-4.1381,0;2.8483,.7865,0;-.5954,-2.8374,0;

Duplicates CHEMBL5188828_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188828_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188828_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188828_t0.sdf

Formula	C₁₇H₁₅N₅OS
MW	337.4
InChIKey	DDDQHTFJWSCMIB-CMLSCEPHNA-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	102.14438
PM7_Total_Energy_ev	-3691.35187
PM7_Electronic_Energy_ev	-25539.20927
PM7_Dipole_Debye	3.06969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	355.15
PM7_COSMO_Volue_cubic_ang	381.91
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	2.9059679226069246
OPENEYE_Name	5-[5-[(3-methoxyphenyl)methylsulfanyl]-4~{H}-1,2,4-triazol-3-yl]-1~{H}-benzimidazole
SMILES	c1cc(cc(c1)OC)CSc2nnc([nH]2)c3ccc4c(c3)nc[nH]4
Canonical_SMILES	COc1cccc(c1)CSc1nnc([nH]1)c1ccc2c(c1)nc[nH]2
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/h18,20H
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;d8s11;d14;d15s19;s8s12;s14s15;s13s16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s21;s22;/rC:.4191,-5.939,0;;-.1746,-5.1343,0;.868,.5079,0;.0144,-6.8591,0;.868,-1.5037,0;-1.5738,-6.1605,0;3.2858,-.5036,0;0,-1.0058,0;-1.169,-5.2404,0;1.736,-1.0071,0;1.736,0,0;-.9841,-6.9746,0;-.8653,-1.507,0;-1.9455,-2.7112,0;-.7954,-8.6963,0;-1.7592,-4.4332,0;2.6938,-1.3184,0;-1.7804,-1.0998,0;-2.4509,-1.8479,0;2.6938,.311,0;-.9674,-2.5033,0;-1.3868,-7.8899,0;-2.3495,-3.6259,0;.9161,-5.8838,0;-.4337,.2487,0;.0267,-4.6767,0;.868,1.0079,0;.3113,-7.2615,0;.8677,-2.0037,0;-2.0709,-6.2136,0;3.7858,-.5036,0;-.3922,-8.4006,0;-1.1986,-8.992,0;-.4997,-9.0995,0;-2.1629,-4.7283,0;-1.3556,-4.1381,0;2.8483,.7865,0;-.5954,-2.8374,0;
Duplicates	CHEMBL5188828_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188828_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188828_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188828_t0.sdf