CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196898 (2539747)

Formula C₁₆H₁₆N₄OS

MW 312.39

InChIKey BVKWYXYHZIWKHL-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.9435

PSA 98.91

MR 89.2604

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.21542

PM7_Total_Energy_ev -3398.11387

PM7_Electronic_Energy_ev -24267.21664

PM7_Dipole_Debye 1.61372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.304

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 323.33

PM7_COSMO_Volue_cubic_ang 353.15

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.304

PM7_Energy_Gap_ev 7.423

PM7_Global_Hardness_ev 3.7115

PM7_Global_Softness_ev 0.269432843863667

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -0.927875

PM7_Electrophilicity_ev 2.8413116327630337

OPENEYE_Name 2-(4-pyridylmethylamino)-5,6,7,8-tetrahydro-3~{H}-benzothiopheno[2,3-d]pyrimidin-4-one

SMILES c1cnccc1CNc2nc3c(c4c(s3)CCCC4)c(=O)[nH]2

Canonical_SMILES O=c1[nH]c(NCc2ccncc2)nc2c1c1CCCCc1s2

InChI 1/C16H16N4OS/c21-14-13-11-3-1-2-4-12(11)22-15(13)20-16(19-14)18-9-10-5-7-17-8-6-10/h5-8H,1-4,9H2,(H2,18,19,20,21)/f/h18-19H

InChI_3D 1S/C16H16N4OS/c21-14-13-11-3-1-2-4-12(11)22-15(13)20-16(19-14)18-9-10-5-7-17-8-6-10/h5-8H,1-4,9H2,(H2,18,19,20,21)

AuxInfo 1/1/N:14,15,12,13,1,2,3,4,16,7,6,8,5,10,9,11,17,20,19,18,21,22/E:(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;d6;d5;s5;;s6;s8;s12;s13s14;s7;s3d4;s9d11;s10s11;s11s16;d10;s8s9;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:-2.0183,-2.2162,0;-3.3005,-1.0474,0;-2.6955,-2.9591,0;-3.9777,-1.7902,0;1.9631,-.4291,0;2.9631,-.4326,0;-2.3242,-1.2641,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;-1.6505,-.5251,0;-3.6786,-2.7499,0;.6786,.7423,0;.3065,-.9587,0;-.9769,.2139,0;1.5975,-2.1271,0;2.4666,1.122,0;-1.5297,-2.3225,0;-3.4514,-.5707,0;-2.5425,-3.4351,0;-4.4658,-1.6818,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;-2.02,-.1883,0;-1.281,-.8619,0;-.0302,-1.3284,0;-1.1284,.6904,0;

Duplicates CHEMBL5196898

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196898.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196898.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196898.sdf

Formula	C₁₆H₁₆N₄OS
MW	312.39
InChIKey	BVKWYXYHZIWKHL-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.9435
PSA	98.91
MR	89.2604
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.21542
PM7_Total_Energy_ev	-3398.11387
PM7_Electronic_Energy_ev	-24267.21664
PM7_Dipole_Debye	1.61372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.304
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	323.33
PM7_COSMO_Volue_cubic_ang	353.15
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.304
PM7_Energy_Gap_ev	7.423
PM7_Global_Hardness_ev	3.7115
PM7_Global_Softness_ev	0.269432843863667
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-0.927875
PM7_Electrophilicity_ev	2.8413116327630337
OPENEYE_Name	2-(4-pyridylmethylamino)-5,6,7,8-tetrahydro-3~{H}-benzothiopheno[2,3-d]pyrimidin-4-one
SMILES	c1cnccc1CNc2nc3c(c4c(s3)CCCC4)c(=O)[nH]2
Canonical_SMILES	O=c1[nH]c(NCc2ccncc2)nc2c1c1CCCCc1s2
InChI	1/C16H16N4OS/c21-14-13-11-3-1-2-4-12(11)22-15(13)20-16(19-14)18-9-10-5-7-17-8-6-10/h5-8H,1-4,9H2,(H2,18,19,20,21)/f/h18-19H
InChI_3D	1S/C16H16N4OS/c21-14-13-11-3-1-2-4-12(11)22-15(13)20-16(19-14)18-9-10-5-7-17-8-6-10/h5-8H,1-4,9H2,(H2,18,19,20,21)
AuxInfo	1/1/N:14,15,12,13,1,2,3,4,16,7,6,8,5,10,9,11,17,20,19,18,21,22/E:(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;d6;d5;s5;;s6;s8;s12;s13s14;s7;s3d4;s9d11;s10s11;s11s16;d10;s8s9;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:-2.0183,-2.2162,0;-3.3005,-1.0474,0;-2.6955,-2.9591,0;-3.9777,-1.7902,0;1.9631,-.4291,0;2.9631,-.4326,0;-2.3242,-1.2641,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;-1.6505,-.5251,0;-3.6786,-2.7499,0;.6786,.7423,0;.3065,-.9587,0;-.9769,.2139,0;1.5975,-2.1271,0;2.4666,1.122,0;-1.5297,-2.3225,0;-3.4514,-.5707,0;-2.5425,-3.4351,0;-4.4658,-1.6818,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;-2.02,-.1883,0;-1.281,-.8619,0;-.0302,-1.3284,0;-1.1284,.6904,0;
Duplicates	CHEMBL5196898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196898.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196898.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196898.sdf