CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107562_t0 (8070)

Formula C₂₁H₂₂N₂O₃S

MW 382.48

InChIKey MJHDVPWMBGHJLR-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.3147

PSA 97.61

MR 108.214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.87057

PM7_Total_Energy_ev -4311.26072

PM7_Electronic_Energy_ev -36197.67164

PM7_Dipole_Debye 3.9301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 375.15

PM7_COSMO_Volue_cubic_ang 463.92

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 2.7270949258836943

OPENEYE_Name methyl 2-[4-hydroxy-5-isopropyl-6-(1-naphthylmethyl)pyrimidin-2-yl]sulfanylacetate

SMILES c1ccc2c(c1)cccc2Cc3c(c(nc(n3)SCC(=O)OC)O)C(C)C

Canonical_SMILES COC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(n1)O)C(C)C

InChI 1/C21H22N2O3S/c1-13(2)19-17(22-21(23-20(19)25)27-12-18(24)26-3)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13H,11-12H2,1-3H3,(H,22,23,25)/f/h25H

InChI_3D 1S/C21H22N2O3S/c1-13(2)19-17(22-21(23-20(19)25)27-12-18(24)26-3)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13H,11-12H2,1-3H3,(H,22,23,25)

AuxInfo 1/1/N:16,17,18,1,2,3,4,6,7,5,19,20,21,8,10,9,12,15,11,13,14,22,23,24,25,26,27/E:(1,2)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s11;;;;;;s10s12;s15;s11s16s17;s12d14;d13s14;d15;s13;s15s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;/rC:-1.7448,5.009,0;-.8737,4.5063,0;-3.4796,1.9983,0;-2.6097,4.5061,0;-.8677,3.5008,0;-3.4783,3.0031,0;-2.6079,1.4967,0;-2.613,3.5044,0;-1.7413,3.0029,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;-1.0131,-1.7424,0;-2.3797,-1.3783,0;1.7464,5.0051,0;-.8675,1.5026,0;2.6052,2.5026,0;-1.5143,-.8771,0;.8674,1.5126,0;1.7348,0,0;3.4755,4.0001,0;.8674,-1.4976,0;1.7435,4.0051,0;2.6023,1.5026,0;-1.7456,5.509,0;-.4415,4.7577,0;-3.9126,1.7482,0;-3.0427,4.7561,0;-.4346,3.2509,0;-3.9113,3.2531,0;-2.6076,.9967,0;-.5805,-1.4918,0;-1.4458,-1.993,0;-.7625,-2.1751,0;-2.1291,-1.811,0;-2.6303,-.9456,0;-2.8123,-1.6289,0;1.2464,5.0065,0;2.2464,5.0036,0;1.7478,5.5051,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.1052,2.5011,0;2.1052,2.504,0;-1.7649,-.4444,0;1.3004,-1.7476,0;

Duplicates CHEMBL107562_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107562_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107562_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107562_t0.sdf

Formula	C₂₁H₂₂N₂O₃S
MW	382.48
InChIKey	MJHDVPWMBGHJLR-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.3147
PSA	97.61
MR	108.214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.87057
PM7_Total_Energy_ev	-4311.26072
PM7_Electronic_Energy_ev	-36197.67164
PM7_Dipole_Debye	3.9301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	375.15
PM7_COSMO_Volue_cubic_ang	463.92
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	2.7270949258836943
OPENEYE_Name	methyl 2-[4-hydroxy-5-isopropyl-6-(1-naphthylmethyl)pyrimidin-2-yl]sulfanylacetate
SMILES	c1ccc2c(c1)cccc2Cc3c(c(nc(n3)SCC(=O)OC)O)C(C)C
Canonical_SMILES	COC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(n1)O)C(C)C
InChI	1/C21H22N2O3S/c1-13(2)19-17(22-21(23-20(19)25)27-12-18(24)26-3)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13H,11-12H2,1-3H3,(H,22,23,25)/f/h25H
InChI_3D	1S/C21H22N2O3S/c1-13(2)19-17(22-21(23-20(19)25)27-12-18(24)26-3)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,13H,11-12H2,1-3H3,(H,22,23,25)
AuxInfo	1/1/N:16,17,18,1,2,3,4,6,7,5,19,20,21,8,10,9,12,15,11,13,14,22,23,24,25,26,27/E:(1,2)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s11;;;;;;s10s12;s15;s11s16s17;s12d14;d13s14;d15;s13;s15s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;/rC:-1.7448,5.009,0;-.8737,4.5063,0;-3.4796,1.9983,0;-2.6097,4.5061,0;-.8677,3.5008,0;-3.4783,3.0031,0;-2.6079,1.4967,0;-2.613,3.5044,0;-1.7413,3.0029,0;-1.7349,2.0001,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;-1.0131,-1.7424,0;-2.3797,-1.3783,0;1.7464,5.0051,0;-.8675,1.5026,0;2.6052,2.5026,0;-1.5143,-.8771,0;.8674,1.5126,0;1.7348,0,0;3.4755,4.0001,0;.8674,-1.4976,0;1.7435,4.0051,0;2.6023,1.5026,0;-1.7456,5.509,0;-.4415,4.7577,0;-3.9126,1.7482,0;-3.0427,4.7561,0;-.4346,3.2509,0;-3.9113,3.2531,0;-2.6076,.9967,0;-.5805,-1.4918,0;-1.4458,-1.993,0;-.7625,-2.1751,0;-2.1291,-1.811,0;-2.6303,-.9456,0;-2.8123,-1.6289,0;1.2464,5.0065,0;2.2464,5.0036,0;1.7478,5.5051,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.1052,2.5011,0;2.1052,2.504,0;-1.7649,-.4444,0;1.3004,-1.7476,0;
Duplicates	CHEMBL107562_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107562_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107562_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107562_t0.sdf