CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08514 (8123)

Formula C₁₄H₁₂N₆OS

MW 312.35

InChIKey IQKMJWDYMFWZRF-IDOGMODONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 2.7094

PSA 140.72

MR 88.0895

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.08768

PM7_Total_Energy_ev -3469.60269

PM7_Electronic_Energy_ev -23820.46386

PM7_Dipole_Debye 1.572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.397

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 312.62

PM7_COSMO_Volue_cubic_ang 337.92

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.397

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -4.5095

PM7_Electronigativity_ev 4.5095

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 2.61551

OPENEYE_Name 6-amino-2-(2-thienylmethylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

SMILES c1cc(sc1)CNc2nc3cc4c(cc3[nH]2)c(=O)[nH]c(n4)N

Canonical_SMILES Nc1nc2cc3nc([nH]c3cc2c(=O)[nH]1)NCc1cccs1

InChI 1/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)/f/h16,18,20H,15H2

InChI_3D 1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)

AuxInfo 1/1/N:1,2,5,3,4,14,10,6,8,9,7,12,13,11,19,20,16,17,15,18,21,22/F:m/rA:34nCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHH/rB:s1;;;d1;d3;s4;d4s6;s3d7;d2;;s6;;s10;s7d11;s8d13;s9s11;s12s13;s13;s11s14;d12;s5s10;s1;s2;s3;s4;s5;s14;s14;s17;s18;s19;s19;s20;/rC:7.3614,3.8189,0;6.6178,3.1479,0;2.6012,1.5124,0;2.6037,-.4989,0;8.2266,3.3175,0;1.7357,1.0057,0;3.4722,-.0024,0;1.7371,0,0;3.4726,1.0054,0;7.024,2.2324,0;5.0234,.501,0;.8679,1.5135,0;;6.5237,1.3665,0;4.4307,-.3142,0;.8679,-.4978,0;4.4313,1.3165,0;0,1.0057,0;-.8653,-.5012,0;6.0234,.5007,0;.8679,2.5135,0;8.023,2.3381,0;7.3092,4.3161,0;6.1288,3.2519,0;2.6005,2.0124,0;2.6029,-.9989,0;8.683,3.5216,0;6.9566,1.1164,0;6.0908,1.6167,0;4.586,1.792,0;-.4337,1.2544,0;-.8646,-1.0012,0;-1.2987,-.2518,0;6.2733,.0676,0;

Duplicates DB08514

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08514.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08514.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08514.sdf

Formula	C₁₄H₁₂N₆OS
MW	312.35
InChIKey	IQKMJWDYMFWZRF-IDOGMODONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	2.7094
PSA	140.72
MR	88.0895
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.08768
PM7_Total_Energy_ev	-3469.60269
PM7_Electronic_Energy_ev	-23820.46386
PM7_Dipole_Debye	1.572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.397
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	312.62
PM7_COSMO_Volue_cubic_ang	337.92
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.397
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-4.5095
PM7_Electronigativity_ev	4.5095
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	2.61551
OPENEYE_Name	6-amino-2-(2-thienylmethylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
SMILES	c1cc(sc1)CNc2nc3cc4c(cc3[nH]2)c(=O)[nH]c(n4)N
Canonical_SMILES	Nc1nc2cc3nc([nH]c3cc2c(=O)[nH]1)NCc1cccs1
InChI	1/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)/f/h16,18,20H,15H2
InChI_3D	1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)
AuxInfo	1/1/N:1,2,5,3,4,14,10,6,8,9,7,12,13,11,19,20,16,17,15,18,21,22/F:m/rA:34nCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHH/rB:s1;;;d1;d3;s4;d4s6;s3d7;d2;;s6;;s10;s7d11;s8d13;s9s11;s12s13;s13;s11s14;d12;s5s10;s1;s2;s3;s4;s5;s14;s14;s17;s18;s19;s19;s20;/rC:7.3614,3.8189,0;6.6178,3.1479,0;2.6012,1.5124,0;2.6037,-.4989,0;8.2266,3.3175,0;1.7357,1.0057,0;3.4722,-.0024,0;1.7371,0,0;3.4726,1.0054,0;7.024,2.2324,0;5.0234,.501,0;.8679,1.5135,0;;6.5237,1.3665,0;4.4307,-.3142,0;.8679,-.4978,0;4.4313,1.3165,0;0,1.0057,0;-.8653,-.5012,0;6.0234,.5007,0;.8679,2.5135,0;8.023,2.3381,0;7.3092,4.3161,0;6.1288,3.2519,0;2.6005,2.0124,0;2.6029,-.9989,0;8.683,3.5216,0;6.9566,1.1164,0;6.0908,1.6167,0;4.586,1.792,0;-.4337,1.2544,0;-.8646,-1.0012,0;-1.2987,-.2518,0;6.2733,.0676,0;
Duplicates	DB08514
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08514.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08514.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08514.sdf