CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195677 (2538406)

Formula C₂₅H₂₀N₄O₂S

MW 440.52

InChIKey GCUCOOOKZBTXKD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 5.762

PSA 96.98

MR 125.103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.34329

PM7_Total_Energy_ev -4850.42285

PM7_Electronic_Energy_ev -41879.66962

PM7_Dipole_Debye 7.10187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -1.315

PM7_COSMO_Area_square_ang 428.32

PM7_COSMO_Volue_cubic_ang 502.06

PM7_Electron_Affinity_ev 1.315

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 7.181

PM7_Global_Hardness_ev 3.5905

PM7_Global_Softness_ev 0.27851274195794457

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -0.897625

PM7_Electrophilicity_ev 3.351055598106113

OPENEYE_Name 3-[[6-(4-methylsulfonylphenyl)-5-phenyl-1,2,4-triazin-3-yl]methyl]-1~{H}-indole

SMILES c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)S(=O)(=O)C

Canonical_SMILES CS(=O)(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2

InChI 1/C25H20N4O2S/c1-32(30,31)20-13-11-18(12-14-20)25-24(17-7-3-2-4-8-17)27-23(28-29-25)15-19-16-26-22-10-6-5-9-21(19)22/h2-14,16,26H,15H2,1H3

InChI_3D 1S/C25H20N4O2S/c1-32(30,31)20-13-11-18(12-14-20)25-24(17-7-3-2-4-8-17)27-23(28-29-25)15-19-16-26-22-10-6-5-9-21(19)22/h2-14,16,26H,15H2,1H3

AuxInfo 1/0/N:24,1,3,4,2,5,7,8,6,11,9,10,12,13,25,14,16,17,18,20,15,19,23,21,22,29,26,28,27,30,31,32/E:(3,4)(7,8)(11,12)(13,14)(30,31)/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d14s15;d11s15;s12d13;s16;s17d21;;;s18s23;s21d23;s22;s23d27;s14s19;;;s20s24d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s29;/rC:8.2832,-4.1451,0;;7.6183,-4.8921,0;7.9742,-3.194,0;0,1.0058,0;.868,-.4978,0;6.6345,-4.6859,0;6.9904,-2.9878,0;5.224,-5.2722,0;3.5762,-5.8156,0;.868,1.5138,0;5.5388,-6.2269,0;3.891,-6.7702,0;3.2858,.5023,0;1.736,-.0012,0;6.3155,-3.7327,0;4.2443,-5.0714,0;2.6938,-.3125,0;1.736,1.0058,0;4.8739,-6.9807,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;5.5002,-8.8801,0;3.0028,-1.2636,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;6.1367,-7.6173,0;4.2373,-8.2436,0;5.187,-7.9304,0;8.7725,-4.2477,0;-.4327,-.2506,0;7.7749,-5.367,0;8.3082,-2.822,0;-.4337,1.2545,0;.8677,-.9978,0;6.3021,-5.0594,0;6.8359,-2.5123,0;5.5564,-4.8987,0;3.0869,-5.713,0;.868,2.0138,0;6.0286,-6.3273,0;3.557,-7.1423,0;3.7858,.5023,0;5.975,-8.7235,0;5.0253,-9.0367,0;5.6568,-9.355,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates CHEMBL5195677

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195677.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195677.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195677.sdf

Formula	C₂₅H₂₀N₄O₂S
MW	440.52
InChIKey	GCUCOOOKZBTXKD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	5.762
PSA	96.98
MR	125.103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.34329
PM7_Total_Energy_ev	-4850.42285
PM7_Electronic_Energy_ev	-41879.66962
PM7_Dipole_Debye	7.10187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-1.315
PM7_COSMO_Area_square_ang	428.32
PM7_COSMO_Volue_cubic_ang	502.06
PM7_Electron_Affinity_ev	1.315
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	7.181
PM7_Global_Hardness_ev	3.5905
PM7_Global_Softness_ev	0.27851274195794457
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-0.897625
PM7_Electrophilicity_ev	3.351055598106113
OPENEYE_Name	3-[[6-(4-methylsulfonylphenyl)-5-phenyl-1,2,4-triazin-3-yl]methyl]-1~{H}-indole
SMILES	c1ccc(cc1)c2c(nnc(n2)Cc3c[nH]c4c3cccc4)c5ccc(cc5)S(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)c1ccc(cc1)c1nnc(nc1c1ccccc1)Cc1c[nH]c2c1cccc2
InChI	1/C25H20N4O2S/c1-32(30,31)20-13-11-18(12-14-20)25-24(17-7-3-2-4-8-17)27-23(28-29-25)15-19-16-26-22-10-6-5-9-21(19)22/h2-14,16,26H,15H2,1H3
InChI_3D	1S/C25H20N4O2S/c1-32(30,31)20-13-11-18(12-14-20)25-24(17-7-3-2-4-8-17)27-23(28-29-25)15-19-16-26-22-10-6-5-9-21(19)22/h2-14,16,26H,15H2,1H3
AuxInfo	1/0/N:24,1,3,4,2,5,7,8,6,11,9,10,12,13,25,14,16,17,18,20,15,19,23,21,22,29,26,28,27,30,31,32/E:(3,4)(7,8)(11,12)(13,14)(30,31)/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d14s15;d11s15;s12d13;s16;s17d21;;;s18s23;s21d23;s22;s23d27;s14s19;;;s20s24d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s29;/rC:8.2832,-4.1451,0;;7.6183,-4.8921,0;7.9742,-3.194,0;0,1.0058,0;.868,-.4978,0;6.6345,-4.6859,0;6.9904,-2.9878,0;5.224,-5.2722,0;3.5762,-5.8156,0;.868,1.5138,0;5.5388,-6.2269,0;3.891,-6.7702,0;3.2858,.5023,0;1.736,-.0012,0;6.3155,-3.7327,0;4.2443,-5.0714,0;2.6938,-.3125,0;1.736,1.0058,0;4.8739,-6.9807,0;4.6027,-3.3738,0;3.9312,-4.1217,0;3.3117,-2.2146,0;5.5002,-8.8801,0;3.0028,-1.2636,0;4.2896,-2.424,0;2.9465,-3.9199,0;2.6402,-2.9626,0;2.6938,1.3169,0;6.1367,-7.6173,0;4.2373,-8.2436,0;5.187,-7.9304,0;8.7725,-4.2477,0;-.4327,-.2506,0;7.7749,-5.367,0;8.3082,-2.822,0;-.4337,1.2545,0;.8677,-.9978,0;6.3021,-5.0594,0;6.8359,-2.5123,0;5.5564,-4.8987,0;3.0869,-5.713,0;.868,2.0138,0;6.0286,-6.3273,0;3.557,-7.1423,0;3.7858,.5023,0;5.975,-8.7235,0;5.0253,-9.0367,0;5.6568,-9.355,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	CHEMBL5195677
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195677.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195677.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195677.sdf