CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110476_p0_t0 (11321)

Formula C₁₉H₂₄N₂OS

MW 328.47

InChIKey GUIWDGTWPZCHBY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

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 5.64

logP 4.2881

PSA 66.76

MR 106.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.074

PM7_Total_Energy_ev -3502.64066

PM7_Electronic_Energy_ev -28292.61377

PM7_Dipole_Debye 3.26373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 350.6

PM7_COSMO_Volue_cubic_ang 411.69

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 2.775680577998757

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

SMILES c1cc(cc(c1)C)C=C2C(C(=O)NC(=N2)SC3CCCC3)(C)C

Canonical_SMILES Cc1cccc(c1)/C=C1/N=C(SC2CCCC2)NC(=O)C1(C)C

InChI 1/C19H24N2OS/c1-13-7-6-8-14(11-13)12-16-19(2,3)17(22)21-18(20-16)23-15-9-4-5-10-15/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,20,21,22)/f/h21H

InChI_3D 1S/C19H24N2OS/c1-13-7-6-8-14(11-13)12-16-19(2,3)17(22)21-18(20-16)23-15-9-4-5-10-15/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,20,21,22)/b16-12+

AuxInfo 1/1/N:17,18,19,11,12,1,3,2,13,14,4,10,6,5,15,7,8,9,16,20,21,22,23/E:(2,3)(4,5)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5w7;;s11;s11;s12;s13s14;s7s8;s6;s16;s16;s7d9;s8s9;d8;s9s15;s1;s2;s3;s4;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:2.5987,-4.2514,0;1.7349,-3.7476,0;3.47,-3.7501,0;2.6047,-2.2463,0;1.7334,-2.7476,0;3.4774,-2.745,0;.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;;4.3441,-2.2462,0;-.3403,-.9403,0;-1.7237,.3023,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;2.5973,-4.7514,0;1.3015,-3.997,0;3.9019,-4.002,0;2.6039,-1.7463,0;.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;4.5935,-2.6796,0;4.0948,-1.8128,0;4.7775,-1.9968,0;.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 CHEMBL110476_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110476_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110476_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110476_p0_t0.sdf

Formula	C₁₉H₂₄N₂OS
MW	328.47
InChIKey	GUIWDGTWPZCHBY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
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	5.64
logP	4.2881
PSA	66.76
MR	106.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.074
PM7_Total_Energy_ev	-3502.64066
PM7_Electronic_Energy_ev	-28292.61377
PM7_Dipole_Debye	3.26373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	350.6
PM7_COSMO_Volue_cubic_ang	411.69
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	2.775680577998757
OPENEYE_Name	(4~{E})-2-cyclopentylsulfanyl-5,5-dimethyl-4-(m-tolylmethylene)-1~{H}-pyrimidin-6-one
SMILES	c1cc(cc(c1)C)C=C2C(C(=O)NC(=N2)SC3CCCC3)(C)C
Canonical_SMILES	Cc1cccc(c1)/C=C1/N=C(SC2CCCC2)NC(=O)C1(C)C
InChI	1/C19H24N2OS/c1-13-7-6-8-14(11-13)12-16-19(2,3)17(22)21-18(20-16)23-15-9-4-5-10-15/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,20,21,22)/f/h21H
InChI_3D	1S/C19H24N2OS/c1-13-7-6-8-14(11-13)12-16-19(2,3)17(22)21-18(20-16)23-15-9-4-5-10-15/h6-8,11-12,15H,4-5,9-10H2,1-3H3,(H,20,21,22)/b16-12+
AuxInfo	1/1/N:17,18,19,11,12,1,3,2,13,14,4,10,6,5,15,7,8,9,16,20,21,22,23/E:(2,3)(4,5)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5w7;;s11;s11;s12;s13s14;s7s8;s6;s16;s16;s7d9;s8s9;d8;s9s15;s1;s2;s3;s4;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:2.5987,-4.2514,0;1.7349,-3.7476,0;3.47,-3.7501,0;2.6047,-2.2463,0;1.7334,-2.7476,0;3.4774,-2.745,0;.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;;4.3441,-2.2462,0;-.3403,-.9403,0;-1.7237,.3023,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;2.5973,-4.7514,0;1.3015,-3.997,0;3.9019,-4.002,0;2.6039,-1.7463,0;.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;4.5935,-2.6796,0;4.0948,-1.8128,0;4.7775,-1.9968,0;.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	CHEMBL110476_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110476_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110476_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110476_p0_t0.sdf