CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110328_t1 (11163)

Formula C₂₀H₂₀N₂O₃S

MW 368.45

InChIKey JIQNBQKMDYVUOD-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.3414

PSA 97.35

MR 104.21

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.08731

PM7_Total_Energy_ev -4161.51014

PM7_Electronic_Energy_ev -33480.99507

PM7_Dipole_Debye 3.91261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 364.13

PM7_COSMO_Volue_cubic_ang 437.32

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.1107167019027484

OPENEYE_Name methyl 2-[[5-ethyl-4-(1-naphthylmethyl)-6-oxo-1~{H}-pyrimidin-2-yl]sulfanyl]acetate

SMILES c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)OC)CC

Canonical_SMILES COC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)CC

InChI 1/C20H20N2O3S/c1-3-15-17(21-20(22-19(15)24)26-12-18(23)25-2)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-10H,3,11-12H2,1-2H3,(H,21,22,24)/f/h22H

InChI_3D 1S/C20H20N2O3S/c1-3-15-17(21-20(22-19(15)24)26-12-18(23)25-2)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-10H,3,11-12H2,1-2H3,(H,21,22,24)

AuxInfo 1/1/N:16,17,19,1,2,3,4,6,7,5,18,20,8,10,11,9,12,15,13,14,21,22,23,24,25,26/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s11;;;;;s10s12;s11s16;s15;s12d14;s13s14;d15;d13;s15s17;s14s20;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:3.4726,-4.003,0;3.4699,-2.9973,0;-.0022,-4.0101,0;2.6061,-4.5032,0;2.6007,-2.4919,0;.8702,-4.5089,0;-.0035,-3.0044,0;1.7355,-4.0077,0;1.7342,-3.002,0;.8674,-2.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.608,3.5026,0;-1.7307,-1.0024,0;4.3401,3.4976,0;.8674,-1.4976,0;-.8653,-.5012,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;1.7435,4.0051,0;-.8675,1.5026,0;3.4755,4.0001,0;2.6023,1.5026,0;3.906,-4.2525,0;3.903,-2.7474,0;-.4345,-4.2613,0;2.6076,-5.0032,0;2.5994,-1.9919,0;.8716,-5.0089,0;-.4372,-2.7555,0;-1.9813,-.5697,0;-2.1633,-1.253,0;-1.4801,-1.4351,0;4.5913,3.9299,0;4.0888,3.0653,0;4.7724,3.2463,0;.3674,-1.4976,0;1.3674,-1.4976,0;-1.1159,-.0685,0;-.6147,-.9339,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates CHEMBL110328_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110328_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110328_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110328_t1.sdf

Formula	C₂₀H₂₀N₂O₃S
MW	368.45
InChIKey	JIQNBQKMDYVUOD-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.3414
PSA	97.35
MR	104.21
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.08731
PM7_Total_Energy_ev	-4161.51014
PM7_Electronic_Energy_ev	-33480.99507
PM7_Dipole_Debye	3.91261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	364.13
PM7_COSMO_Volue_cubic_ang	437.32
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.1107167019027484
OPENEYE_Name	methyl 2-[[5-ethyl-4-(1-naphthylmethyl)-6-oxo-1~{H}-pyrimidin-2-yl]sulfanyl]acetate
SMILES	c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)OC)CC
Canonical_SMILES	COC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)CC
InChI	1/C20H20N2O3S/c1-3-15-17(21-20(22-19(15)24)26-12-18(23)25-2)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-10H,3,11-12H2,1-2H3,(H,21,22,24)/f/h22H
InChI_3D	1S/C20H20N2O3S/c1-3-15-17(21-20(22-19(15)24)26-12-18(23)25-2)11-14-9-6-8-13-7-4-5-10-16(13)14/h4-10H,3,11-12H2,1-2H3,(H,21,22,24)
AuxInfo	1/1/N:16,17,19,1,2,3,4,6,7,5,18,20,8,10,11,9,12,15,13,14,21,22,23,24,25,26/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;s11;;;;;s10s12;s11s16;s15;s12d14;s13s14;d15;d13;s15s17;s14s20;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:3.4726,-4.003,0;3.4699,-2.9973,0;-.0022,-4.0101,0;2.6061,-4.5032,0;2.6007,-2.4919,0;.8702,-4.5089,0;-.0035,-3.0044,0;1.7355,-4.0077,0;1.7342,-3.002,0;.8674,-2.4976,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.608,3.5026,0;-1.7307,-1.0024,0;4.3401,3.4976,0;.8674,-1.4976,0;-.8653,-.5012,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;1.7435,4.0051,0;-.8675,1.5026,0;3.4755,4.0001,0;2.6023,1.5026,0;3.906,-4.2525,0;3.903,-2.7474,0;-.4345,-4.2613,0;2.6076,-5.0032,0;2.5994,-1.9919,0;.8716,-5.0089,0;-.4372,-2.7555,0;-1.9813,-.5697,0;-2.1633,-1.253,0;-1.4801,-1.4351,0;4.5913,3.9299,0;4.0888,3.0653,0;4.7724,3.2463,0;.3674,-1.4976,0;1.3674,-1.4976,0;-1.1159,-.0685,0;-.6147,-.9339,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	CHEMBL110328_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110328_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110328_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110328_t1.sdf