CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111181_p0_t0 (12149)

Formula C₁₉H₂₄N₂OS

MW 328.47

InChIKey CMJYILLTYBMZAF-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 5.84

logP 4.3698

PSA 66.76

MR 106.441

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.53039

PM7_Total_Energy_ev -3502.572

PM7_Electronic_Energy_ev -28337.28974

PM7_Dipole_Debye 3.06921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 347.38

PM7_COSMO_Volue_cubic_ang 410.38

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 2.871621072319202

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

SMILES c1ccc(cc1)C=C2C(C(=O)NC(=N2)SC3CCCCC3)(C)C

Canonical_SMILES O=C1NC(=N/C(=C/c2ccccc2)/C1(C)C)SC1CCCCC1

InChI 1/C19H24N2OS/c1-19(2)16(13-14-9-5-3-6-10-14)20-18(21-17(19)22)23-15-11-7-4-8-12-15/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3,(H,20,21,22)/f/h21H

InChI_3D 1S/C19H24N2OS/c1-19(2)16(13-14-9-5-3-6-10-14)20-18(21-17(19)22)23-15-11-7-4-8-12-15/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3,(H,20,21,22)/b16-13+

AuxInfo 1/1/N:18,19,1,11,2,3,12,13,4,5,14,15,10,6,16,7,8,9,17,20,21,22,23/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6w7;;s11;s11;s12;s13;s14s15;s7s8;s17;s17;s7d9;s8s9;d8;s9s16;s1;s2;s3;s4;s5;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s21;/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;3.907,4.7863,0;4.2472,3.846,0;2.9236,4.9676,0;3.5974,3.0791,0;2.2737,4.2008,0;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;3.91,5.2863,0;4.3998,4.8713,0;4.681,4.0947,0;4.5671,3.4617,0;2.492,5.2202,0;3.0978,5.4363,0;4.0297,2.8278,0;3.4259,2.6094,0;1.8385,3.9546,0;1.955,4.586,0;2.1143,3.1691,0;.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 CHEMBL111181_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111181_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111181_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111181_p0_t0.sdf

Formula	C₁₉H₂₄N₂OS
MW	328.47
InChIKey	CMJYILLTYBMZAF-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	5.84
logP	4.3698
PSA	66.76
MR	106.441
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.53039
PM7_Total_Energy_ev	-3502.572
PM7_Electronic_Energy_ev	-28337.28974
PM7_Dipole_Debye	3.06921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	347.38
PM7_COSMO_Volue_cubic_ang	410.38
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	2.871621072319202
OPENEYE_Name	(4~{E})-4-benzylidene-2-cyclohexylsulfanyl-5,5-dimethyl-1~{H}-pyrimidin-6-one
SMILES	c1ccc(cc1)C=C2C(C(=O)NC(=N2)SC3CCCCC3)(C)C
Canonical_SMILES	O=C1NC(=N/C(=C/c2ccccc2)/C1(C)C)SC1CCCCC1
InChI	1/C19H24N2OS/c1-19(2)16(13-14-9-5-3-6-10-14)20-18(21-17(19)22)23-15-11-7-4-8-12-15/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3,(H,20,21,22)/f/h21H
InChI_3D	1S/C19H24N2OS/c1-19(2)16(13-14-9-5-3-6-10-14)20-18(21-17(19)22)23-15-11-7-4-8-12-15/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3,(H,20,21,22)/b16-13+
AuxInfo	1/1/N:18,19,1,11,2,3,12,13,4,5,14,15,10,6,16,7,8,9,17,20,21,22,23/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6w7;;s11;s11;s12;s13;s14s15;s7s8;s17;s17;s7d9;s8s9;d8;s9s16;s1;s2;s3;s4;s5;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s21;/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;3.907,4.7863,0;4.2472,3.846,0;2.9236,4.9676,0;3.5974,3.0791,0;2.2737,4.2008,0;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;3.91,5.2863,0;4.3998,4.8713,0;4.681,4.0947,0;4.5671,3.4617,0;2.492,5.2202,0;3.0978,5.4363,0;4.0297,2.8278,0;3.4259,2.6094,0;1.8385,3.9546,0;1.955,4.586,0;2.1143,3.1691,0;.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	CHEMBL111181_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111181_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111181_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111181_p0_t0.sdf