CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06889_t0 (6214)

Formula C₁₂H₁₂N₆OS

MW 288.33

InChIKey QSBQXAOOVSQABJ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 0.8982

PSA 117.59

MR 74.7967

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.44564

PM7_Total_Energy_ev -3223.7657

PM7_Electronic_Energy_ev -22288.25281

PM7_Dipole_Debye 6.31124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 278.14

PM7_COSMO_Volue_cubic_ang 309.69

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -5.1515

PM7_Electronigativity_ev 5.1515

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 3.4895400723208416

OPENEYE_Name 3-(1~{H}-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one

SMILES c12c3c(sc1ncn(c2=O)Cc4nnn[nH]4)CCCC3

Canonical_SMILES O=c1n(cnc2c1c1CCCCc1s2)Cc1nnn[nH]1

InChI 1/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)/f/h14H

InChI_3D 1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)

AuxInfo 1/1/N:10,11,8,9,12,6,2,3,5,1,4,7,16,13,17,14,15,18,19,20/E:(14,15)(16,17)/F:10,11,8,9,12,6,2,3,5,1,4,7,16,17,13,15,14,18,19,20/rA:32nCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHH/rB:s1;d2;d1;;;s1;s2;s3;s8;s9s10;s5;d5;s13;d14;s4d6;s5s15;s6s7s12;d7;s3s4;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;/rC:1.9631,-.4291,0;2.9631,-.4326,0;3.2835,.528,0;1.6566,.5296,0;-1.0402,-2.4373,0;;1.2916,-1.175,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;-.3669,-1.698,0;-2.0338,-2.324,0;-2.4468,-3.2364,0;-1.7082,-3.913,0;.6786,.7423,0;-.8348,-3.4164,0;.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;-.7365,-1.3613,0;.0028,-2.0347,0;-.379,-3.6219,0;

Duplicates DB06889_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06889_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06889_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06889_t0.sdf

Formula	C₁₂H₁₂N₆OS
MW	288.33
InChIKey	QSBQXAOOVSQABJ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	0.8982
PSA	117.59
MR	74.7967
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.44564
PM7_Total_Energy_ev	-3223.7657
PM7_Electronic_Energy_ev	-22288.25281
PM7_Dipole_Debye	6.31124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	278.14
PM7_COSMO_Volue_cubic_ang	309.69
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-5.1515
PM7_Electronigativity_ev	5.1515
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	3.4895400723208416
OPENEYE_Name	3-(1~{H}-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one
SMILES	c12c3c(sc1ncn(c2=O)Cc4nnn[nH]4)CCCC3
Canonical_SMILES	O=c1n(cnc2c1c1CCCCc1s2)Cc1nnn[nH]1
InChI	1/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)/f/h14H
InChI_3D	1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
AuxInfo	1/1/N:10,11,8,9,12,6,2,3,5,1,4,7,16,13,17,14,15,18,19,20/E:(14,15)(16,17)/F:10,11,8,9,12,6,2,3,5,1,4,7,16,17,13,15,14,18,19,20/rA:32nCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHH/rB:s1;d2;d1;;;s1;s2;s3;s8;s9s10;s5;d5;s13;d14;s4d6;s5s15;s6s7s12;d7;s3s4;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;/rC:1.9631,-.4291,0;2.9631,-.4326,0;3.2835,.528,0;1.6566,.5296,0;-1.0402,-2.4373,0;;1.2916,-1.175,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;-.3669,-1.698,0;-2.0338,-2.324,0;-2.4468,-3.2364,0;-1.7082,-3.913,0;.6786,.7423,0;-.8348,-3.4164,0;.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;-.7365,-1.3613,0;.0028,-2.0347,0;-.379,-3.6219,0;
Duplicates	DB06889_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06889_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06889_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06889_t0.sdf