CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194510_m1_t1 (2537127)

Formula C₂₈H₁₇N₅O₃S

MW 503.53

InChIKey ICMFCEMIMDHTOD-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.41

logP 5.5571

PSA 136.21

MR 147.56

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.83063

PM7_Total_Energy_ev -5657.48783

PM7_Electronic_Energy_ev -51232.15298

PM7_Dipole_Debye 6.22594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -1.697

PM7_COSMO_Area_square_ang 483.34

PM7_COSMO_Volue_cubic_ang 561.87

PM7_Electron_Affinity_ev 1.697

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.004

PM7_Global_Hardness_ev 3.502

PM7_Global_Softness_ev 0.2855511136493432

PM7_Chemical_Potential_ev -5.199

PM7_Electronigativity_ev 5.199

PM7_Back_Donation_Energy_ev -0.8755

PM7_Electrophilicity_ev 3.8591663335237008

OPENEYE_Name 7-[2-(3-pyridyl)ethynyl]-5-[3-(5-thioxo-2~{H}-1,2,4-oxadiazol-3-yl)phenyl]-1~{H}-benzo[g][1,5]benzodiazepine-2,4-dione

SMILES C(#Cc1cc2c(c3c1cccc3)NC(=O)CC(=O)N2c4cccc(c4)c5[nH]oc(=S)n5)c6cccnc6

Canonical_SMILES O=C1CC(=O)N(c2c(N1)c1ccccc1c(c2)C#Cc1cccnc1)c1cccc(c1)c1[nH]oc(=S)n1

InChI 1/C28H17N5O3S/c34-24-15-25(35)33(20-7-3-6-19(13-20)27-31-28(37)36-32-27)23-14-18(11-10-17-5-4-12-29-16-17)21-8-1-2-9-22(21)26(23)30-24/h1-9,12-14,16H,15H2,(H,30,34)(H,31,32,37)/f/h30,32H

InChI_3D 1S/C28H17N5O3S/c34-24-15-25(35)33(20-7-3-6-19(13-20)27-31-28(37)36-32-27)23-14-18(11-10-17-5-4-12-29-16-17)21-8-1-2-9-22(21)26(23)30-24/h1-9,12-14,16H,15H2,(H,30,34)(H,31,32,37)

AuxInfo 1/1/N:3,4,5,6,7,10,11,8,9,1,2,14,13,12,28,15,16,17,20,21,18,19,22,25,26,23,24,27,29,31,32,30,33,34,35,36,37/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d6;s3;s4;d5;s5;;;s6;;s1s7d15;s2d12;d8s17;d9s18;s10d13;d11s13;s12;s19d22;s20;;;;s25s26;d14s15;s24;s23s25;d24s27;s21s22s26;d25;d26;s27s30;d27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s30;s31;/rC:1.7328,-.0038,0;2.5981,-.505,0;2.5937,-3.505,0;3.459,-4.0063,0;4.4107,2.6039,0;-.8675,.4975,0;;2.5952,-2.505,0;4.3258,-3.5075,0;5.1467,3.2809,0;4.633,1.6236,0;4.3301,-.5075,0;6.325,2.0072,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4634,-1.0063,0;3.4619,-2.0063,0;4.3272,-2.5075,0;6.1028,2.9875,0;5.5912,1.3203,0;5.1954,-1.0088,0;5.194,-2.0088,0;6.8358,3.6677,0;6.9502,-2.4123,0;6.9528,-.6104,0;7.6229,5.0809,0;7.3854,-1.512,0;0,2.0104,0;7.8183,3.473,0;5.9749,-2.6334,0;6.715,4.6619,0;5.9782,-.3864,0;7.5725,-3.195,0;7.5774,.1706,0;8.3068,4.3508,0;7.8146,6.0624,0;2.1604,-3.7544,0;3.4583,-4.5063,0;3.9333,2.7527,0;-1.3001,.2469,0;0,-.5,0;2.1625,-2.2544,0;4.7584,-3.7581,0;5.0362,3.7685,0;4.2649,1.2851,0;4.3309,-.0075,0;6.803,1.8605,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.7767,-1.2008,0;7.7758,-1.8243,0;8.0284,3.0192,0;5.863,-3.1207,0;

Duplicates CHEMBL5194510_m1_t1;CHEMBL5222122_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194510_m1_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194510_m1_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194510_m1_t1.sdf

Formula	C₂₈H₁₇N₅O₃S
MW	503.53
InChIKey	ICMFCEMIMDHTOD-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.41
logP	5.5571
PSA	136.21
MR	147.56
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.83063
PM7_Total_Energy_ev	-5657.48783
PM7_Electronic_Energy_ev	-51232.15298
PM7_Dipole_Debye	6.22594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-1.697
PM7_COSMO_Area_square_ang	483.34
PM7_COSMO_Volue_cubic_ang	561.87
PM7_Electron_Affinity_ev	1.697
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.004
PM7_Global_Hardness_ev	3.502
PM7_Global_Softness_ev	0.2855511136493432
PM7_Chemical_Potential_ev	-5.199
PM7_Electronigativity_ev	5.199
PM7_Back_Donation_Energy_ev	-0.8755
PM7_Electrophilicity_ev	3.8591663335237008
OPENEYE_Name	7-[2-(3-pyridyl)ethynyl]-5-[3-(5-thioxo-2~{H}-1,2,4-oxadiazol-3-yl)phenyl]-1~{H}-benzo[g][1,5]benzodiazepine-2,4-dione
SMILES	C(#Cc1cc2c(c3c1cccc3)NC(=O)CC(=O)N2c4cccc(c4)c5[nH]oc(=S)n5)c6cccnc6
Canonical_SMILES	O=C1CC(=O)N(c2c(N1)c1ccccc1c(c2)C#Cc1cccnc1)c1cccc(c1)c1[nH]oc(=S)n1
InChI	1/C28H17N5O3S/c34-24-15-25(35)33(20-7-3-6-19(13-20)27-31-28(37)36-32-27)23-14-18(11-10-17-5-4-12-29-16-17)21-8-1-2-9-22(21)26(23)30-24/h1-9,12-14,16H,15H2,(H,30,34)(H,31,32,37)/f/h30,32H
InChI_3D	1S/C28H17N5O3S/c34-24-15-25(35)33(20-7-3-6-19(13-20)27-31-28(37)36-32-27)23-14-18(11-10-17-5-4-12-29-16-17)21-8-1-2-9-22(21)26(23)30-24/h1-9,12-14,16H,15H2,(H,30,34)(H,31,32,37)
AuxInfo	1/1/N:3,4,5,6,7,10,11,8,9,1,2,14,13,12,28,15,16,17,20,21,18,19,22,25,26,23,24,27,29,31,32,30,33,34,35,36,37/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d6;s3;s4;d5;s5;;;s6;;s1s7d15;s2d12;d8s17;d9s18;s10d13;d11s13;s12;s19d22;s20;;;;s25s26;d14s15;s24;s23s25;d24s27;s21s22s26;d25;d26;s27s30;d27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s30;s31;/rC:1.7328,-.0038,0;2.5981,-.505,0;2.5937,-3.505,0;3.459,-4.0063,0;4.4107,2.6039,0;-.8675,.4975,0;;2.5952,-2.505,0;4.3258,-3.5075,0;5.1467,3.2809,0;4.633,1.6236,0;4.3301,-.5075,0;6.325,2.0072,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4634,-1.0063,0;3.4619,-2.0063,0;4.3272,-2.5075,0;6.1028,2.9875,0;5.5912,1.3203,0;5.1954,-1.0088,0;5.194,-2.0088,0;6.8358,3.6677,0;6.9502,-2.4123,0;6.9528,-.6104,0;7.6229,5.0809,0;7.3854,-1.512,0;0,2.0104,0;7.8183,3.473,0;5.9749,-2.6334,0;6.715,4.6619,0;5.9782,-.3864,0;7.5725,-3.195,0;7.5774,.1706,0;8.3068,4.3508,0;7.8146,6.0624,0;2.1604,-3.7544,0;3.4583,-4.5063,0;3.9333,2.7527,0;-1.3001,.2469,0;0,-.5,0;2.1625,-2.2544,0;4.7584,-3.7581,0;5.0362,3.7685,0;4.2649,1.2851,0;4.3309,-.0075,0;6.803,1.8605,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.7767,-1.2008,0;7.7758,-1.8243,0;8.0284,3.0192,0;5.863,-3.1207,0;
Duplicates	CHEMBL5194510_m1_t1;CHEMBL5222122_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194510_m1_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194510_m1_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194510_m1_t1.sdf