CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193300 (2535788)

Formula C₁₉H₁₅N₃OS

MW 333.41

InChIKey HPOLFUDTFNOBFH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 5.1835

PSA 75.28

MR 98.8867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.90028

PM7_Total_Energy_ev -3565.48634

PM7_Electronic_Energy_ev -26502.31152

PM7_Dipole_Debye 3.7094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 337.89

PM7_COSMO_Volue_cubic_ang 387.76

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 3.346763266428375

OPENEYE_Name 4-(benzothiophen-2-yl)-~{N}-(3-methoxyphenyl)pyrimidin-2-amine

SMILES c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4cccc(c4)OC

Canonical_SMILES COc1cccc(c1)Nc1nccc(n1)c1cc2c(s1)cccc2

InChI 1/C19H15N3OS/c1-23-15-7-4-6-14(12-15)21-19-20-10-9-16(22-19)18-11-13-5-2-3-8-17(13)24-18/h2-12H,1H3,(H,20,21,22)/f/h21H

InChI_3D 1S/C19H15N3OS/c1-23-15-7-4-6-14(12-15)21-19-20-10-9-16(22-19)18-11-13-5-2-3-8-17(13)24-18/h2-12H,1H3,(H,20,21,22)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,11,9,10,12,13,14,16,15,17,18,20,22,21,23,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;;d8;d4s9;s5d10;d6s10;d7s12;s8;d9s16;;;s11d18;d16s18;s13s18;s14s19;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;4.3278,-.5062,0;1.8674,-3.9155,0;3.4654,.0001,0;5.2005,-.0074,0;-.1442,-3.9153,0;;1.6822,-2.0896,0;4.3395,1.4989,0;0,1.0051,0;1.3708,-3.0474,0;3.4668,1.0001,0;5.2108,.9977,0;.3638,-3.0474,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;6.9428,.9902,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;6.079,1.4939,0;.0528,-2.0896,0;1.6201,-5.2161,0;.115,-5.2171,0;4.3249,-1.0062,0;2.3674,-3.9157,0;3.0313,-.2481,0;5.6317,-.2605,0;-.6442,-3.9153,0;-.4327,-.2506,0;2.1577,-1.9352,0;4.3402,1.9989,0;-.4337,1.2538,0;6.691,.5583,0;7.1947,1.4221,0;7.3748,.7383,0;2.6037,2.0026,0;

Duplicates CHEMBL5193300

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193300.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193300.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193300.sdf

Formula	C₁₉H₁₅N₃OS
MW	333.41
InChIKey	HPOLFUDTFNOBFH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	5.1835
PSA	75.28
MR	98.8867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.90028
PM7_Total_Energy_ev	-3565.48634
PM7_Electronic_Energy_ev	-26502.31152
PM7_Dipole_Debye	3.7094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	337.89
PM7_COSMO_Volue_cubic_ang	387.76
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	3.346763266428375
OPENEYE_Name	4-(benzothiophen-2-yl)-~{N}-(3-methoxyphenyl)pyrimidin-2-amine
SMILES	c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4cccc(c4)OC
Canonical_SMILES	COc1cccc(c1)Nc1nccc(n1)c1cc2c(s1)cccc2
InChI	1/C19H15N3OS/c1-23-15-7-4-6-14(12-15)21-19-20-10-9-16(22-19)18-11-13-5-2-3-8-17(13)24-18/h2-12H,1H3,(H,20,21,22)/f/h21H
InChI_3D	1S/C19H15N3OS/c1-23-15-7-4-6-14(12-15)21-19-20-10-9-16(22-19)18-11-13-5-2-3-8-17(13)24-18/h2-12H,1H3,(H,20,21,22)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,11,9,10,12,13,14,16,15,17,18,20,22,21,23,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;;d8;d4s9;s5d10;d6s10;d7s12;s8;d9s16;;;s11d18;d16s18;s13s18;s14s19;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;4.3278,-.5062,0;1.8674,-3.9155,0;3.4654,.0001,0;5.2005,-.0074,0;-.1442,-3.9153,0;;1.6822,-2.0896,0;4.3395,1.4989,0;0,1.0051,0;1.3708,-3.0474,0;3.4668,1.0001,0;5.2108,.9977,0;.3638,-3.0474,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;6.9428,.9902,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;6.079,1.4939,0;.0528,-2.0896,0;1.6201,-5.2161,0;.115,-5.2171,0;4.3249,-1.0062,0;2.3674,-3.9157,0;3.0313,-.2481,0;5.6317,-.2605,0;-.6442,-3.9153,0;-.4327,-.2506,0;2.1577,-1.9352,0;4.3402,1.9989,0;-.4337,1.2538,0;6.691,.5583,0;7.1947,1.4221,0;7.3748,.7383,0;2.6037,2.0026,0;
Duplicates	CHEMBL5193300
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193300.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193300.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193300.sdf