CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08777 (8408)

Formula C₁₀H₁₀N₂OS

MW 206.26

InChIKey NMMOEJUJKIXUQZ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.8634

PSA 73.99

MR 57.6727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.85397

PM7_Total_Energy_ev -2208.17945

PM7_Electronic_Energy_ev -13022.25657

PM7_Dipole_Debye 0.65419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 212.21

PM7_COSMO_Volue_cubic_ang 227.34

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 3.1123982084690556

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

SMILES c12c3c(sc1nc[nH]c2=O)CCCC3

Canonical_SMILES O=c1[nH]cnc2c1c1CCCCc1s2

InChI 1/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)/f/h11H

InChI_3D 1S/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)

AuxInfo 1/1/N:9,10,7,8,5,2,3,1,6,4,12,11,13,14/F:m/rA:24nCCCCCCCCCCNNOSHHHHHHHHHH/rB:s1;d2;d1;;s1;s2;s3;s7;s8s9;s4d5;s5s6;d6;s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:1.9631,-.4291,0;2.9631,-.4326,0;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;.6786,.7423,0;.3065,-.9587,0;1.5975,-2.1271,0;2.4666,1.122,0;-.4884,.107,0;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;-.0302,-1.3284,0;

Duplicates DB08777

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08777.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08777.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08777.sdf

Formula	C₁₀H₁₀N₂OS
MW	206.26
InChIKey	NMMOEJUJKIXUQZ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.8634
PSA	73.99
MR	57.6727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.85397
PM7_Total_Energy_ev	-2208.17945
PM7_Electronic_Energy_ev	-13022.25657
PM7_Dipole_Debye	0.65419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	212.21
PM7_COSMO_Volue_cubic_ang	227.34
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	3.1123982084690556
OPENEYE_Name	5,6,7,8-tetrahydro-3~{H}-benzothiopheno[2,3-d]pyrimidin-4-one
SMILES	c12c3c(sc1nc[nH]c2=O)CCCC3
Canonical_SMILES	O=c1[nH]cnc2c1c1CCCCc1s2
InChI	1/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)/f/h11H
InChI_3D	1S/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)
AuxInfo	1/1/N:9,10,7,8,5,2,3,1,6,4,12,11,13,14/F:m/rA:24nCCCCCCCCCCNNOSHHHHHHHHHH/rB:s1;d2;d1;;s1;s2;s3;s7;s8s9;s4d5;s5s6;d6;s3s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:1.9631,-.4291,0;2.9631,-.4326,0;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;.6786,.7423,0;.3065,-.9587,0;1.5975,-2.1271,0;2.4666,1.122,0;-.4884,.107,0;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;-.0302,-1.3284,0;
Duplicates	DB08777
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08777.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08777.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08777.sdf