CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188275 (2530242)

Formula C₂₁H₂₄N₄O₄S

MW 428.51

InChIKey FWXJSVHACSBPBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 3.4731

PSA 126.79

MR 115.496

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.08228

PM7_Total_Energy_ev -5002.97246

PM7_Electronic_Energy_ev -45110.33965

PM7_Dipole_Debye 4.26878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 391.59

PM7_COSMO_Volue_cubic_ang 516

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 2.8876812749003986

OPENEYE_Name 2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(p-tolyl)ethanone

SMILES c1cc(ccc1C(=O)CSc2nnc(n2N)Cc3cc(c(c(c3)OC)OC)OC)C

Canonical_SMILES COc1cc(cc(c1OC)OC)Cc1nnc(n1N)SCC(=O)c1ccc(cc1)C

InChI 1/C21H24N4O4S/c1-13-5-7-15(8-6-13)16(26)12-30-21-24-23-19(25(21)22)11-14-9-17(27-2)20(29-4)18(10-14)28-3/h5-10H,11-12,22H2,1-4H3

InChI_3D 1S/C21H24N4O4S/c1-13-5-7-15(8-6-13)16(26)12-30-21-24-23-19(25(21)22)11-14-9-17(27-2)20(29-4)18(10-14)28-3/h5-10H,11-12,22H2,1-4H3

AuxInfo 1/0/N:16,17,18,19,3,4,1,2,5,6,20,21,8,9,7,15,10,11,13,12,14,25,22,23,24,26,27,28,29,30/E:(2,3)(5,6)(7,8)(9,10)(17,18)(27,28)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;s5;d6;d10s11;;;s7;s8;;;;s9s13;s15;d13;d14s22;s13s14;s24;d15;s10s17;s11s18;s12s19;s14s21;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s25;/rC:-4.9016,1.2089,0;-5.4371,-.4414,0;-5.8577,1.5191,0;-6.3932,-.1312,0;2.168,-1.5132,0;.7631,-2.5313,0;-4.6961,.2302,0;-6.6084,.8506,0;1.1736,-1.6195,0;2.7579,-2.3272,0;1.353,-3.3453,0;2.3533,-3.2473,0;;-1.308,.9518,0;-3.7449,-.0784,0;-7.5595,1.1593,0;4.1573,-1.3067,0;1.5269,-5.0686,0;3.9348,-3.9537,0;.5868,-.8097,0;-3.0021,.591,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-1.5903,-.8082,0;-3.5366,-1.0565,0;3.7522,-2.2209,0;.9424,-4.2571,0;2.9401,-4.057,0;-2.2592,1.2604,0;-4.5297,1.543,0;-5.3322,-.9303,0;-5.9604,2.0084,0;-6.7636,-.467,0;2.3712,-1.0564,0;.2657,-2.5823,0;-7.4052,1.6349,0;-7.7139,.6837,0;-8.0351,1.3136,0;3.7002,-1.1041,0;4.3599,-.8495,0;4.6145,-1.5092,0;1.9326,-4.7764,0;1.1211,-5.3608,0;1.8191,-5.4743,0;3.8831,-3.4564,0;3.9865,-4.451,0;4.4321,-3.9021,0;.1819,-1.1031,0;.9917,-.5163,0;-3.3368,.9624,0;-2.6673,.2196,0;-1.3876,-1.2653,0;-2.0875,-.7553,0;

Duplicates CHEMBL5188275

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188275.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188275.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188275.sdf

Formula	C₂₁H₂₄N₄O₄S
MW	428.51
InChIKey	FWXJSVHACSBPBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	3.4731
PSA	126.79
MR	115.496
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.08228
PM7_Total_Energy_ev	-5002.97246
PM7_Electronic_Energy_ev	-45110.33965
PM7_Dipole_Debye	4.26878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	391.59
PM7_COSMO_Volue_cubic_ang	516
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	2.8876812749003986
OPENEYE_Name	2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(p-tolyl)ethanone
SMILES	c1cc(ccc1C(=O)CSc2nnc(n2N)Cc3cc(c(c(c3)OC)OC)OC)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)Cc1nnc(n1N)SCC(=O)c1ccc(cc1)C
InChI	1/C21H24N4O4S/c1-13-5-7-15(8-6-13)16(26)12-30-21-24-23-19(25(21)22)11-14-9-17(27-2)20(29-4)18(10-14)28-3/h5-10H,11-12,22H2,1-4H3
InChI_3D	1S/C21H24N4O4S/c1-13-5-7-15(8-6-13)16(26)12-30-21-24-23-19(25(21)22)11-14-9-17(27-2)20(29-4)18(10-14)28-3/h5-10H,11-12,22H2,1-4H3
AuxInfo	1/0/N:16,17,18,19,3,4,1,2,5,6,20,21,8,9,7,15,10,11,13,12,14,25,22,23,24,26,27,28,29,30/E:(2,3)(5,6)(7,8)(9,10)(17,18)(27,28)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;s5;d6;d10s11;;;s7;s8;;;;s9s13;s15;d13;d14s22;s13s14;s24;d15;s10s17;s11s18;s12s19;s14s21;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s25;/rC:-4.9016,1.2089,0;-5.4371,-.4414,0;-5.8577,1.5191,0;-6.3932,-.1312,0;2.168,-1.5132,0;.7631,-2.5313,0;-4.6961,.2302,0;-6.6084,.8506,0;1.1736,-1.6195,0;2.7579,-2.3272,0;1.353,-3.3453,0;2.3533,-3.2473,0;;-1.308,.9518,0;-3.7449,-.0784,0;-7.5595,1.1593,0;4.1573,-1.3067,0;1.5269,-5.0686,0;3.9348,-3.9537,0;.5868,-.8097,0;-3.0021,.591,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-1.5903,-.8082,0;-3.5366,-1.0565,0;3.7522,-2.2209,0;.9424,-4.2571,0;2.9401,-4.057,0;-2.2592,1.2604,0;-4.5297,1.543,0;-5.3322,-.9303,0;-5.9604,2.0084,0;-6.7636,-.467,0;2.3712,-1.0564,0;.2657,-2.5823,0;-7.4052,1.6349,0;-7.7139,.6837,0;-8.0351,1.3136,0;3.7002,-1.1041,0;4.3599,-.8495,0;4.6145,-1.5092,0;1.9326,-4.7764,0;1.1211,-5.3608,0;1.8191,-5.4743,0;3.8831,-3.4564,0;3.9865,-4.451,0;4.4321,-3.9021,0;.1819,-1.1031,0;.9917,-.5163,0;-3.3368,.9624,0;-2.6673,.2196,0;-1.3876,-1.2653,0;-2.0875,-.7553,0;
Duplicates	CHEMBL5188275
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188275.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188275.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188275.sdf