CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02599 (2876)

Formula C₁₂H₁₆N₄OS

MW 264.34

InChIKey RSKNEWMEOVQZII-CDZRGBSPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.8931

PSA 123.09

MR 78.1505

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.7985

PM7_Total_Energy_ev -2907.3994

PM7_Electronic_Energy_ev -19388.15515

PM7_Dipole_Debye 2.89686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 289.12

PM7_COSMO_Volue_cubic_ang 311.21

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 8

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -4.243

PM7_Electronigativity_ev 4.243

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 2.395934122970455

OPENEYE_Name 2,6-diamino-8-(propylsulfanylmethyl)-3~{H}-quinazolin-4-one

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

Canonical_SMILES CCCSCc1cc(N)cc2c1nc(N)[nH]c2=O

InChI 1/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)/f/h16H,14H2

InChI_3D 1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)

AuxInfo 1/1/N:9,11,12,2,1,10,4,6,3,5,7,8,15,16,13,14,17,18/F:m/rA:34nCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;;;s4;s9;s11;s5d8;s7s8;s6;s8;d7;s10s12;s1;s2;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s16;/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;.8679,6.5135,0;.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;2.6037,-1.4989,0;.8679,3.5135,0;.8677,-.9977,0;-.4337,1.2543,0;.3679,6.5135,0;1.3679,6.5135,0;.8679,7.0135,0;.3679,2.5135,0;1.3679,2.5135,0;1.3679,5.5135,0;.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;

Duplicates DB02599

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02599.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02599.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02599.sdf

Formula	C₁₂H₁₆N₄OS
MW	264.34
InChIKey	RSKNEWMEOVQZII-CDZRGBSPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.8931
PSA	123.09
MR	78.1505
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.7985
PM7_Total_Energy_ev	-2907.3994
PM7_Electronic_Energy_ev	-19388.15515
PM7_Dipole_Debye	2.89686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	289.12
PM7_COSMO_Volue_cubic_ang	311.21
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	8
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-4.243
PM7_Electronigativity_ev	4.243
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	2.395934122970455
OPENEYE_Name	2,6-diamino-8-(propylsulfanylmethyl)-3~{H}-quinazolin-4-one
SMILES	c1c2c(c(cc1N)CSCCC)nc([nH]c2=O)N
Canonical_SMILES	CCCSCc1cc(N)cc2c1nc(N)[nH]c2=O
InChI	1/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)/f/h16H,14H2
InChI_3D	1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)
AuxInfo	1/1/N:9,11,12,2,1,10,4,6,3,5,7,8,15,16,13,14,17,18/F:m/rA:34nCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;;;s4;s9;s11;s5d8;s7s8;s6;s8;d7;s10s12;s1;s2;s9;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s16;/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;.8679,6.5135,0;.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;2.6037,-1.4989,0;.8679,3.5135,0;.8677,-.9977,0;-.4337,1.2543,0;.3679,6.5135,0;1.3679,6.5135,0;.8679,7.0135,0;.3679,2.5135,0;1.3679,2.5135,0;1.3679,5.5135,0;.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;
Duplicates	DB02599
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02599.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02599.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02599.sdf