CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7847_t0 (3498)

Formula C₁₉H₂₁N₅O₃S

MW 399.47

InChIKey YTBDPHYVGACIPC-BSJJUNIUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.5392

PSA 130.22

MR 108.483

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.07463

PM7_Total_Energy_ev -4609.16539

PM7_Electronic_Energy_ev -35958.93319

PM7_Dipole_Debye 9.68167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 405.96

PM7_COSMO_Volue_cubic_ang 460.04

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.383120461354104

OPENEYE_Name 5-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethylamino]-1~{H}-pyrimidin-4-one

SMILES c1cc2c(cc1Cc3c[nH]c(nc3=O)NCCSCc4c([nH]cn4)C)OCO2

Canonical_SMILES O=c1nc(NCCSCc2nc[nH]c2C)[nH]cc1Cc1ccc2c(c1)OCO2

InChI 1/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)/f/h20-22H

InChI_3D 1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)

AuxInfo 1/1/N:15,1,2,18,19,16,3,10,17,4,14,9,5,11,8,6,7,12,13,24,23,22,20,21,25,26,27,28/F:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;d8;;d10;s11;;;s9;s5s11;s8;;s18;d4s8;s12d13;s4s9;s10s13;s13s18;d12;s6s14;s7s14;s17s19;s1;s2;s3;s4;s10;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s24;/rC:-1.7307,-2.0082,0;-2.5987,-2.5161,0;-2.5987,-.5045,0;5.155,4.9945,0;-1.7307,-1.0024,0;-3.4667,-2.0082,0;-3.4667,-1.0011,0;3.6138,5.4997,0;4.205,6.3062,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-5.0165,-1.5045,0;3.8971,7.2577,0;-.8653,-.5012,0;2.6138,5.5026,0;2.6052,2.5026,0;2.608,3.5026,0;4.2012,4.6886,0;1.7348,0,0;5.1569,5.9989,0;.8674,1.5126,0;2.6023,1.5026,0;.8674,-1.4976,0;-4.4245,-2.3191,0;-4.4245,-.6897,0;2.6109,4.5026,0;-1.297,-2.2569,0;-2.5987,-3.0161,0;-2.5984,-.0045,0;5.5586,4.6994,0;-.4337,1.2538,0;-5.388,-1.8391,0;-5.3881,-1.17,0;3.4214,7.1037,0;4.3728,7.4116,0;3.7432,7.7334,0;-1.1159,-.0685,0;-.6147,-.9339,0;2.1138,5.504,0;2.6153,6.0026,0;3.1052,2.5011,0;2.1052,2.504,0;2.108,3.504,0;3.108,3.5011,0;5.5614,6.2928,0;.8674,2.0126,0;3.0346,1.2513,0;

Duplicates ChEBI7847_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7847_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7847_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7847_t0.sdf

Formula	C₁₉H₂₁N₅O₃S
MW	399.47
InChIKey	YTBDPHYVGACIPC-BSJJUNIUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.5392
PSA	130.22
MR	108.483
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.07463
PM7_Total_Energy_ev	-4609.16539
PM7_Electronic_Energy_ev	-35958.93319
PM7_Dipole_Debye	9.68167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	405.96
PM7_COSMO_Volue_cubic_ang	460.04
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.383120461354104
OPENEYE_Name	5-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethylamino]-1~{H}-pyrimidin-4-one
SMILES	c1cc2c(cc1Cc3c[nH]c(nc3=O)NCCSCc4c([nH]cn4)C)OCO2
Canonical_SMILES	O=c1nc(NCCSCc2nc[nH]c2C)[nH]cc1Cc1ccc2c(c1)OCO2
InChI	1/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)/f/h20-22H
InChI_3D	1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)
AuxInfo	1/1/N:15,1,2,18,19,16,3,10,17,4,14,9,5,11,8,6,7,12,13,24,23,22,20,21,25,26,27,28/F:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;d8;;d10;s11;;;s9;s5s11;s8;;s18;d4s8;s12d13;s4s9;s10s13;s13s18;d12;s6s14;s7s14;s17s19;s1;s2;s3;s4;s10;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s24;/rC:-1.7307,-2.0082,0;-2.5987,-2.5161,0;-2.5987,-.5045,0;5.155,4.9945,0;-1.7307,-1.0024,0;-3.4667,-2.0082,0;-3.4667,-1.0011,0;3.6138,5.4997,0;4.205,6.3062,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-5.0165,-1.5045,0;3.8971,7.2577,0;-.8653,-.5012,0;2.6138,5.5026,0;2.6052,2.5026,0;2.608,3.5026,0;4.2012,4.6886,0;1.7348,0,0;5.1569,5.9989,0;.8674,1.5126,0;2.6023,1.5026,0;.8674,-1.4976,0;-4.4245,-2.3191,0;-4.4245,-.6897,0;2.6109,4.5026,0;-1.297,-2.2569,0;-2.5987,-3.0161,0;-2.5984,-.0045,0;5.5586,4.6994,0;-.4337,1.2538,0;-5.388,-1.8391,0;-5.3881,-1.17,0;3.4214,7.1037,0;4.3728,7.4116,0;3.7432,7.7334,0;-1.1159,-.0685,0;-.6147,-.9339,0;2.1138,5.504,0;2.6153,6.0026,0;3.1052,2.5011,0;2.1052,2.504,0;2.108,3.504,0;3.108,3.5011,0;5.5614,6.2928,0;.8674,2.0126,0;3.0346,1.2513,0;
Duplicates	ChEBI7847_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7847_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7847_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7847_t0.sdf