CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04004_p0 (4299)

Formula C₁₃H₁₉N₅OS

MW 293.39

InChIKey FDIXHXDLCOSDFY-PDWSVUOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 2.0447

PSA 126.33

MR 85.8535

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.51124

PM7_Total_Energy_ev -3256.45021

PM7_Electronic_Energy_ev -22867.62298

PM7_Dipole_Debye 3.23737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.018

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 322.1

PM7_COSMO_Volue_cubic_ang 350.76

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 8.018

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -4.2615

PM7_Electronigativity_ev 4.2615

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 2.4171944962065752

OPENEYE_Name 2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3~{H}-quinazolin-4-one

SMILES c1c2c(c(cc1N)CSCCN(C)C)nc([nH]c2=O)N

Canonical_SMILES CN(CCSCc1cc(N)cc2c1nc(N)[nH]c2=O)C

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)/f/h17H,15H2

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)

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:39nCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHH/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;/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;-3.6321,1.6475,0;-3.6321,3.3795,0;.8679,2.5135,0;-2.1321,2.5135,0;-1.1321,2.5135,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;4.3394,1.5082,0;-3.1321,2.5135,0;2.6037,-1.4989,0;-.1321,2.5135,0;.8677,-.9977,0;-.4337,1.2543,0;-3.1991,1.3975,0;-4.0651,1.8975,0;-3.8821,1.2145,0;-4.0651,3.1295,0;-3.1991,3.6295,0;-3.8821,3.8125,0;.8679,3.0135,0;1.3679,2.5135,0;-2.1321,2.0135,0;-2.1321,3.0135,0;-1.1321,3.0135,0;-1.1321,2.0135,0;3.9078,-.2477,0;-.8646,-1.0013,0;-1.2987,-.2519,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates DB04004_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04004_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04004_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04004_p0.sdf

Formula	C₁₃H₁₉N₅OS
MW	293.39
InChIKey	FDIXHXDLCOSDFY-PDWSVUOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	2.0447
PSA	126.33
MR	85.8535
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.51124
PM7_Total_Energy_ev	-3256.45021
PM7_Electronic_Energy_ev	-22867.62298
PM7_Dipole_Debye	3.23737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.018
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	322.1
PM7_COSMO_Volue_cubic_ang	350.76
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	8.018
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-4.2615
PM7_Electronigativity_ev	4.2615
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	2.4171944962065752
OPENEYE_Name	2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3~{H}-quinazolin-4-one
SMILES	c1c2c(c(cc1N)CSCCN(C)C)nc([nH]c2=O)N
Canonical_SMILES	CN(CCSCc1cc(N)cc2c1nc(N)[nH]c2=O)C
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)/f/h17H,15H2
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)
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:39nCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHH/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;/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;-3.6321,1.6475,0;-3.6321,3.3795,0;.8679,2.5135,0;-2.1321,2.5135,0;-1.1321,2.5135,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;4.3394,1.5082,0;-3.1321,2.5135,0;2.6037,-1.4989,0;-.1321,2.5135,0;.8677,-.9977,0;-.4337,1.2543,0;-3.1991,1.3975,0;-4.0651,1.8975,0;-3.8821,1.2145,0;-4.0651,3.1295,0;-3.1991,3.6295,0;-3.8821,3.8125,0;.8679,3.0135,0;1.3679,2.5135,0;-2.1321,2.0135,0;-2.1321,3.0135,0;-1.1321,3.0135,0;-1.1321,2.0135,0;3.9078,-.2477,0;-.8646,-1.0013,0;-1.2987,-.2519,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	DB04004_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04004_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04004_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04004_p0.sdf