CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194882 (2537532)

Formula C₁₇H₁₂N₆S

MW 332.38

InChIKey CDRVWVORZRTINM-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.63818

PSA 121.65

MR 93.5044

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.69941

PM7_Total_Energy_ev -3541.04167

PM7_Electronic_Energy_ev -25857.73356

PM7_Dipole_Debye 2.51048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -1.357

PM7_COSMO_Area_square_ang 339.68

PM7_COSMO_Volue_cubic_ang 379.66

PM7_Electron_Affinity_ev 1.357

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 3.4816561045351775

OPENEYE_Name 3-[[6-(5-amino-1,3,4-thiadiazol-2-yl)benzimidazol-1-yl]methyl]benzonitrile

SMILES C(#N)c1cccc(c1)Cn2cnc3c2cc(cc3)c4nnc(s4)N

Canonical_SMILES N#Cc1cccc(c1)Cn1cnc2c1cc(cc2)c1nnc(s1)N

InChI 1/C17H12N6S/c18-8-11-2-1-3-12(6-11)9-23-10-20-14-5-4-13(7-15(14)23)16-21-22-17(19)24-16/h1-7,10H,9H2,(H2,19,22)/f/h19H2

InChI_3D 1S/C17H12N6S/c18-8-11-2-1-3-12(6-11)9-23-10-20-14-5-4-13(7-15(14)23)16-21-22-17(19)24-16/h1-7,10H,9H2,(H2,19,22)

AuxInfo 1/1/N:2,3,5,4,6,7,8,1,17,9,10,12,11,13,14,15,16,18,23,19,20,21,22,24/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNNNNSHHHHHHHHHHHH/rB:;d2;;s2;d4;;;;s1s3d7;s4d8;d5s7;s6;s8d13;s11;;s12;t1;d9s13;d15;d16s20;s9s14s17;s16;s15s16;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s23;s23;/rC:2.2864,5.67,0;4.6045,4.3896,0;3.9332,5.1309,0;;4.2938,3.4336,0;.868,-.4979,0;2.6438,3.9698,0;.868,1.5137,0;3.2858,.5022,0;2.9544,4.9258,0;0,1.0058,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;-.8675,1.5033,0;-1.9565,2.7023,0;3.0028,2.2678,0;1.6184,6.4141,0;2.6938,-.3126,0;-1.7817,1.0942,0;-2.455,1.8355,0;2.6938,1.3168,0;-2.3676,3.614,0;-.9764,2.5019,0;5.0934,4.4943,0;4.0877,5.6064,0;-.4327,-.2506,0;4.6295,3.063,0;.8677,-.9979,0;2.1544,3.8673,0;.868,2.0137,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.8651,3.6639,0;-2.0756,4.0198,0;

Duplicates CHEMBL5194882

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194882.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194882.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194882.sdf

Formula	C₁₇H₁₂N₆S
MW	332.38
InChIKey	CDRVWVORZRTINM-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.63818
PSA	121.65
MR	93.5044
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.69941
PM7_Total_Energy_ev	-3541.04167
PM7_Electronic_Energy_ev	-25857.73356
PM7_Dipole_Debye	2.51048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-1.357
PM7_COSMO_Area_square_ang	339.68
PM7_COSMO_Volue_cubic_ang	379.66
PM7_Electron_Affinity_ev	1.357
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	3.4816561045351775
OPENEYE_Name	3-[[6-(5-amino-1,3,4-thiadiazol-2-yl)benzimidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1cccc(c1)Cn2cnc3c2cc(cc3)c4nnc(s4)N
Canonical_SMILES	N#Cc1cccc(c1)Cn1cnc2c1cc(cc2)c1nnc(s1)N
InChI	1/C17H12N6S/c18-8-11-2-1-3-12(6-11)9-23-10-20-14-5-4-13(7-15(14)23)16-21-22-17(19)24-16/h1-7,10H,9H2,(H2,19,22)/f/h19H2
InChI_3D	1S/C17H12N6S/c18-8-11-2-1-3-12(6-11)9-23-10-20-14-5-4-13(7-15(14)23)16-21-22-17(19)24-16/h1-7,10H,9H2,(H2,19,22)
AuxInfo	1/1/N:2,3,5,4,6,7,8,1,17,9,10,12,11,13,14,15,16,18,23,19,20,21,22,24/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNNNNSHHHHHHHHHHHH/rB:;d2;;s2;d4;;;;s1s3d7;s4d8;d5s7;s6;s8d13;s11;;s12;t1;d9s13;d15;d16s20;s9s14s17;s16;s15s16;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s23;s23;/rC:2.2864,5.67,0;4.6045,4.3896,0;3.9332,5.1309,0;;4.2938,3.4336,0;.868,-.4979,0;2.6438,3.9698,0;.868,1.5137,0;3.2858,.5022,0;2.9544,4.9258,0;0,1.0058,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;-.8675,1.5033,0;-1.9565,2.7023,0;3.0028,2.2678,0;1.6184,6.4141,0;2.6938,-.3126,0;-1.7817,1.0942,0;-2.455,1.8355,0;2.6938,1.3168,0;-2.3676,3.614,0;-.9764,2.5019,0;5.0934,4.4943,0;4.0877,5.6064,0;-.4327,-.2506,0;4.6295,3.063,0;.8677,-.9979,0;2.1544,3.8673,0;.868,2.0137,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.8651,3.6639,0;-2.0756,4.0198,0;
Duplicates	CHEMBL5194882
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194882.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194882.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194882.sdf