CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107607_p0_t0 (8125)

Formula C₁₈H₂₂N₂OS

MW 314.44

InChIKey NQQLUXYIDDDXHR-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.34

logP 3.9797

PSA 66.76

MR 101.634

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.28916

PM7_Total_Energy_ev -3352.49039

PM7_Electronic_Energy_ev -26315.27755

PM7_Dipole_Debye 3.00538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 332.25

PM7_COSMO_Volue_cubic_ang 391.26

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 2.800949515948864

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

SMILES c1ccc(cc1)C=C2C(C(=O)NC(=N2)SC3CCCC3)(C)C

Canonical_SMILES O=C1NC(=N/C(=C/c2ccccc2)/C1(C)C)SC1CCCC1

InChI 1/C18H22N2OS/c1-18(2)15(12-13-8-4-3-5-9-13)19-17(20-16(18)21)22-14-10-6-7-11-14/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,19,20,21)/f/h20H

InChI_3D 1S/C18H22N2OS/c1-18(2)15(12-13-8-4-3-5-9-13)19-17(20-16(18)21)22-14-10-6-7-11-14/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,19,20,21)/b15-12+

AuxInfo 1/1/N:17,18,1,2,3,11,12,4,5,13,14,10,6,15,7,8,9,16,19,20,21,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6w7;;s11;s11;s12;s13s14;s7s8;s16;s16;s7d9;s8s9;d8;s9s15;s1;s2;s3;s4;s5;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s20;/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;4.0107,4.0571,0;3.2694,4.7307,0;3.6013,3.1432,0;2.3982,4.2307,0;2.6073,3.2526,0;;-.3403,-.9403,0;-1.7237,.3023,0;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;4.3061,4.4605,0;4.443,3.8058,0;2.9769,5.1361,0;3.6423,5.0638,0;4.0764,2.9872,0;3.4954,2.6545,0;1.9227,4.0763,0;2.1955,4.6878,0;2.11,3.2008,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;-1.6373,.7948,0;-1.8101,-.1902,0;-2.2162,.3887,0;.8674,2.0126,0;

Duplicates CHEMBL107607_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107607_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107607_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107607_p0_t0.sdf

Formula	C₁₈H₂₂N₂OS
MW	314.44
InChIKey	NQQLUXYIDDDXHR-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.34
logP	3.9797
PSA	66.76
MR	101.634
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.28916
PM7_Total_Energy_ev	-3352.49039
PM7_Electronic_Energy_ev	-26315.27755
PM7_Dipole_Debye	3.00538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	332.25
PM7_COSMO_Volue_cubic_ang	391.26
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	2.800949515948864
OPENEYE_Name	(4~{E})-4-benzylidene-2-cyclopentylsulfanyl-5,5-dimethyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc(cc1)C=C2C(C(=O)NC(=N2)SC3CCCC3)(C)C
Canonical_SMILES	O=C1NC(=N/C(=C/c2ccccc2)/C1(C)C)SC1CCCC1
InChI	1/C18H22N2OS/c1-18(2)15(12-13-8-4-3-5-9-13)19-17(20-16(18)21)22-14-10-6-7-11-14/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,19,20,21)/f/h20H
InChI_3D	1S/C18H22N2OS/c1-18(2)15(12-13-8-4-3-5-9-13)19-17(20-16(18)21)22-14-10-6-7-11-14/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,19,20,21)/b15-12+
AuxInfo	1/1/N:17,18,1,2,3,11,12,4,5,13,14,10,6,15,7,8,9,16,19,20,21,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6w7;;s11;s11;s12;s13s14;s7s8;s16;s16;s7d9;s8s9;d8;s9s15;s1;s2;s3;s4;s5;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s20;/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;4.0107,4.0571,0;3.2694,4.7307,0;3.6013,3.1432,0;2.3982,4.2307,0;2.6073,3.2526,0;;-.3403,-.9403,0;-1.7237,.3023,0;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;4.3061,4.4605,0;4.443,3.8058,0;2.9769,5.1361,0;3.6423,5.0638,0;4.0764,2.9872,0;3.4954,2.6545,0;1.9227,4.0763,0;2.1955,4.6878,0;2.11,3.2008,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;-1.6373,.7948,0;-1.8101,-.1902,0;-2.2162,.3887,0;.8674,2.0126,0;
Duplicates	CHEMBL107607_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107607_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107607_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107607_p0_t0.sdf