CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04004_p7 (4300)

Formula C₁₃H₂₀N₅OS

MW 294.39

InChIKey FDIXHXDLCOSDFY-ADNUQQOLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 0.6276

PSA 127.53

MR 87.1112

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.87011

PM7_Total_Energy_ev -3263.51604

PM7_Electronic_Energy_ev -23177.87817

PM7_Dipole_Debye 24.30014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.974

PM7_LUMO_Energy_ev -4.133

PM7_COSMO_Area_square_ang 324.83

PM7_COSMO_Volue_cubic_ang 356.01

PM7_Electron_Affinity_ev 4.133

PM7_Ionization_Energy_ev 9.974

PM7_Energy_Gap_ev 5.841

PM7_Global_Hardness_ev 2.9205

PM7_Global_Softness_ev 0.342407122068139

PM7_Chemical_Potential_ev -7.0535

PM7_Electronigativity_ev 7.0535

PM7_Back_Donation_Energy_ev -0.730125

PM7_Electrophilicity_ev 8.517695985276493

OPENEYE_Name 2-[(2,6-diamino-4-oxo-3~{H}-quinazolin-8-yl)methylsulfanyl]ethyl-dimethyl-ammonium

SMILES c1c2c(c(cc1N)CSCC[NH+](C)C)nc([nH]c2=O)N

Canonical_SMILES Nc1cc(CSCC[NH+](C)C)c2c(c1)c(=O)[nH]c(n2)N

InChI 1/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)/p+1/fC13H20N5OS/h17-18H,15H2/q+1

InChI_3D 1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)/p+1

AuxInfo 1/1/N:9,10,12,13,2,1,11,4,6,3,5,7,8,16,17,14,15,18,19,20/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;;;;s4;;s12;s5d8;s7s8;s6;s8;s9s10s12;d7;s11s13;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s17;s17;s18;/rC:.8679,-.4977,0;0,1.0056,0;1.7371,0,0;.8679,1.5135,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;-.1321,6.5135,0;.8679,7.5135,0;.8679,2.5135,0;.8679,5.5135,0;.8679,4.5135,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;4.3394,1.5082,0;.8679,6.5135,0;2.6037,-1.4989,0;.8679,3.5135,0;.8677,-.9977,0;-.4337,1.2543,0;-.1321,6.0135,0;-.6321,6.5135,0;-.1321,7.0135,0;.3679,7.5135,0;1.3679,7.5135,0;.8679,8.0135,0;.3679,2.5135,0;1.3679,2.5135,0;.3679,5.5135,0;1.3679,5.5135,0;1.3679,4.5135,0;.3679,4.5135,0;3.9078,-.2477,0;-.8646,-1.0013,0;-1.2987,-.2519,0;4.7725,1.2583,0;4.3392,2.0082,0;1.3679,6.5135,0;

Duplicates DB04004_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04004_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04004_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04004_p7.sdf

Formula	C₁₃H₂₀N₅OS
MW	294.39
InChIKey	FDIXHXDLCOSDFY-ADNUQQOLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	0.6276
PSA	127.53
MR	87.1112
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.87011
PM7_Total_Energy_ev	-3263.51604
PM7_Electronic_Energy_ev	-23177.87817
PM7_Dipole_Debye	24.30014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.974
PM7_LUMO_Energy_ev	-4.133
PM7_COSMO_Area_square_ang	324.83
PM7_COSMO_Volue_cubic_ang	356.01
PM7_Electron_Affinity_ev	4.133
PM7_Ionization_Energy_ev	9.974
PM7_Energy_Gap_ev	5.841
PM7_Global_Hardness_ev	2.9205
PM7_Global_Softness_ev	0.342407122068139
PM7_Chemical_Potential_ev	-7.0535
PM7_Electronigativity_ev	7.0535
PM7_Back_Donation_Energy_ev	-0.730125
PM7_Electrophilicity_ev	8.517695985276493
OPENEYE_Name	2-[(2,6-diamino-4-oxo-3~{H}-quinazolin-8-yl)methylsulfanyl]ethyl-dimethyl-ammonium
SMILES	c1c2c(c(cc1N)CSCC[NH+](C)C)nc([nH]c2=O)N
Canonical_SMILES	Nc1cc(CSCC[NH+](C)C)c2c(c1)c(=O)[nH]c(n2)N
InChI	1/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)/p+1/fC13H20N5OS/h17-18H,15H2/q+1
InChI_3D	1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)/p+1
AuxInfo	1/1/N:9,10,12,13,2,1,11,4,6,3,5,7,8,16,17,14,15,18,19,20/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;;;;s4;;s12;s5d8;s7s8;s6;s8;s9s10s12;d7;s11s13;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s17;s17;s18;/rC:.8679,-.4977,0;0,1.0056,0;1.7371,0,0;.8679,1.5135,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;-.1321,6.5135,0;.8679,7.5135,0;.8679,2.5135,0;.8679,5.5135,0;.8679,4.5135,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;4.3394,1.5082,0;.8679,6.5135,0;2.6037,-1.4989,0;.8679,3.5135,0;.8677,-.9977,0;-.4337,1.2543,0;-.1321,6.0135,0;-.6321,6.5135,0;-.1321,7.0135,0;.3679,7.5135,0;1.3679,7.5135,0;.8679,8.0135,0;.3679,2.5135,0;1.3679,2.5135,0;.3679,5.5135,0;1.3679,5.5135,0;1.3679,4.5135,0;.3679,4.5135,0;3.9078,-.2477,0;-.8646,-1.0013,0;-1.2987,-.2519,0;4.7725,1.2583,0;4.3392,2.0082,0;1.3679,6.5135,0;
Duplicates	DB04004_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04004_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04004_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04004_p7.sdf