CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111088_p0_t0 (12033)

Formula C₁₇H₂₂N₂OS

MW 302.43

InChIKey RAUMIIXCIQCHJY-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 3.6931

PSA 66.76

MR 98.9407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.57159

PM7_Total_Energy_ev -3229.69635

PM7_Electronic_Energy_ev -24510.95462

PM7_Dipole_Debye 2.72497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 333.12

PM7_COSMO_Volue_cubic_ang 382.54

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 2.7717930320267095

OPENEYE_Name (4~{E})-4-benzylidene-2-isobutylsulfanyl-5,5-dimethyl-1~{H}-pyrimidin-6-one

SMILES c1ccc(cc1)C=C2C(C(=O)NC(=N2)SCC(C)C)(C)C

Canonical_SMILES CC(CSC1=N/C(=C/c2ccccc2)/C(C(=O)N1)(C)C)C

InChI 1/C17H22N2OS/c1-12(2)11-21-16-18-14(17(3,4)15(20)19-16)10-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3,(H,18,19,20)/f/h19H

InChI_3D 1S/C17H22N2OS/c1-12(2)11-21-16-18-14(17(3,4)15(20)19-16)10-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3,(H,18,19,20)/b14-10+

AuxInfo 1/1/N:14,15,12,13,1,2,3,4,5,10,16,17,6,7,8,9,11,18,19,20,21/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6w7;s7s8;s11;s11;;;;s14s15s16;s7d9;s8s9;d8;s9s16;s1;s2;s3;s4;s5;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:3.4745,-3.7528,0;3.4774,-2.7528,0;2.6099,-4.2553,0;2.6069,-2.2502,0;1.7394,-3.7527,0;1.7334,-2.7476,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;;-.3403,-.9403,0;-1.7237,.3023,0;4.8339,1.3622,0;5.196,-.0049,0;3.4668,1.0001,0;4.3314,.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;3.9075,-4.0028,0;3.9108,-2.5034,0;2.6106,-4.7553,0;2.6083,-1.7502,0;1.3071,-4.004,0;.4344,-2.4976,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;-1.6373,.7948,0;-1.8101,-.1902,0;-2.2162,.3887,0;5.2662,1.1109,0;4.4016,1.6134,0;5.0852,1.7945,0;5.4472,.4274,0;4.9447,-.4372,0;5.6283,-.2562,0;3.7181,1.4324,0;3.2156,.5678,0;4.0802,.0653,0;.8674,2.0126,0;

Duplicates CHEMBL111088_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111088_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111088_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111088_p0_t0.sdf

Formula	C₁₇H₂₂N₂OS
MW	302.43
InChIKey	RAUMIIXCIQCHJY-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	3.6931
PSA	66.76
MR	98.9407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.57159
PM7_Total_Energy_ev	-3229.69635
PM7_Electronic_Energy_ev	-24510.95462
PM7_Dipole_Debye	2.72497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	333.12
PM7_COSMO_Volue_cubic_ang	382.54
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	2.7717930320267095
OPENEYE_Name	(4~{E})-4-benzylidene-2-isobutylsulfanyl-5,5-dimethyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc(cc1)C=C2C(C(=O)NC(=N2)SCC(C)C)(C)C
Canonical_SMILES	CC(CSC1=N/C(=C/c2ccccc2)/C(C(=O)N1)(C)C)C
InChI	1/C17H22N2OS/c1-12(2)11-21-16-18-14(17(3,4)15(20)19-16)10-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3,(H,18,19,20)/f/h19H
InChI_3D	1S/C17H22N2OS/c1-12(2)11-21-16-18-14(17(3,4)15(20)19-16)10-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3,(H,18,19,20)/b14-10+
AuxInfo	1/1/N:14,15,12,13,1,2,3,4,5,10,16,17,6,7,8,9,11,18,19,20,21/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6w7;s7s8;s11;s11;;;;s14s15s16;s7d9;s8s9;d8;s9s16;s1;s2;s3;s4;s5;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:3.4745,-3.7528,0;3.4774,-2.7528,0;2.6099,-4.2553,0;2.6069,-2.2502,0;1.7394,-3.7527,0;1.7334,-2.7476,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;;-.3403,-.9403,0;-1.7237,.3023,0;4.8339,1.3622,0;5.196,-.0049,0;3.4668,1.0001,0;4.3314,.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;3.9075,-4.0028,0;3.9108,-2.5034,0;2.6106,-4.7553,0;2.6083,-1.7502,0;1.3071,-4.004,0;.4344,-2.4976,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;-1.6373,.7948,0;-1.8101,-.1902,0;-2.2162,.3887,0;5.2662,1.1109,0;4.4016,1.6134,0;5.0852,1.7945,0;5.4472,.4274,0;4.9447,-.4372,0;5.6283,-.2562,0;3.7181,1.4324,0;3.2156,.5678,0;4.0802,.0653,0;.8674,2.0126,0;
Duplicates	CHEMBL111088_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111088_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111088_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111088_p0_t0.sdf