CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107562_t1 (8071)

Formula C₂₁H₂₂N₂O₃S

MW 382.48

InChIKey MJHDVPWMBGHJLR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

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 3.97

logP 3.9024

PSA 97.35

MR 109.017

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.07971

PM7_Total_Energy_ev -4311.3966

PM7_Electronic_Energy_ev -35908.60602

PM7_Dipole_Debye 3.73652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 376.79

PM7_COSMO_Volue_cubic_ang 458.13

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -4.8455

PM7_Electronigativity_ev 4.8455

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 3.1011584004754984

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

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

Canonical_SMILES COC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)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/h23H

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;s13s14;d15;d13;s15s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;/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;-1.3665,.3641,0;-1.7307,-1.0024,0;4.3401,3.4976,0;.8674,-1.4976,0;2.6052,2.5026,0;-.8653,-.5012,0;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;-1.7992,.1135,0;-1.6171,.7968,0;-.9339,.6147,0;-1.9813,-.5697,0;-1.4801,-1.4351,0;-2.1633,-1.253,0;4.5913,3.9299,0;4.0888,3.0653,0;4.7724,3.2463,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.1052,2.5011,0;2.1052,2.504,0;-.6147,-.9339,0;.8674,2.0126,0;

Duplicates CHEMBL107562_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107562_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107562_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107562_t1.sdf

Formula	C₂₁H₂₂N₂O₃S
MW	382.48
InChIKey	MJHDVPWMBGHJLR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
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	3.97
logP	3.9024
PSA	97.35
MR	109.017
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.07971
PM7_Total_Energy_ev	-4311.3966
PM7_Electronic_Energy_ev	-35908.60602
PM7_Dipole_Debye	3.73652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	376.79
PM7_COSMO_Volue_cubic_ang	458.13
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-4.8455
PM7_Electronigativity_ev	4.8455
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	3.1011584004754984
OPENEYE_Name	methyl 2-[[5-isopropyl-4-(1-naphthylmethyl)-6-oxo-1~{H}-pyrimidin-2-yl]sulfanyl]acetate
SMILES	c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)OC)C(C)C
Canonical_SMILES	COC(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)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/h23H
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;s13s14;d15;d13;s15s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;/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;-1.3665,.3641,0;-1.7307,-1.0024,0;4.3401,3.4976,0;.8674,-1.4976,0;2.6052,2.5026,0;-.8653,-.5012,0;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;-1.7992,.1135,0;-1.6171,.7968,0;-.9339,.6147,0;-1.9813,-.5697,0;-1.4801,-1.4351,0;-2.1633,-1.253,0;4.5913,3.9299,0;4.0888,3.0653,0;4.7724,3.2463,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.1052,2.5011,0;2.1052,2.504,0;-.6147,-.9339,0;.8674,2.0126,0;
Duplicates	CHEMBL107562_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107562_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107562_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107562_t1.sdf