CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04239_p0 (4554)

Formula C₁₆H₁₆N₄OS

MW 312.39

InChIKey CBFXRTSHUMEYKQ-VFSNKAIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 3.5378

PSA 123.09

MR 90.6495

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.45813

PM7_Total_Energy_ev -3398.06777

PM7_Electronic_Energy_ev -24339.1388

PM7_Dipole_Debye 6.79309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 330.19

PM7_COSMO_Volue_cubic_ang 363.7

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 2.6924990651192777

OPENEYE_Name 2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3~{H}-quinazolin-4-one

SMILES c1ccc(cc1)SCc2cc(cc3c2nc([nH]c3=O)N)CN

Canonical_SMILES NCc1cc(CSc2ccccc2)c2c(c1)c(=O)[nH]c(n2)N

InChI 1/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)/f/h20H,18H2

InChI_3D 1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)

AuxInfo 1/1/N:1,2,3,4,5,7,6,15,16,9,10,12,8,11,13,14,20,19,17,18,21,22/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6d7;s7;s8d10;d4s5;s8;;s9;s10;s11d14;s13s14;s14;s15;d13;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s18;s19;s19;s20;s20;/rC:3.475,5.0187,0;3.4779,4.0187,0;2.6104,5.5212,0;2.6074,3.5161,0;1.7399,5.0186,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;1.7339,4.0135,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;.8679,2.5135,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;.8679,3.5135,0;3.908,5.2687,0;3.9113,3.7693,0;2.6111,6.0212,0;2.6088,3.0161,0;1.3076,5.2699,0;.8677,-.9977,0;-.4337,1.2543,0;-.6147,-.9339,0;-1.1159,-.0686,0;.3679,2.5135,0;1.3679,2.5135,0;3.9078,-.2477,0;4.7725,1.2583,0;4.3392,2.0082,0;-1.7299,-1.5025,0;-2.164,-.7532,0;

Duplicates DB04239_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04239_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04239_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04239_p0.sdf

Formula	C₁₆H₁₆N₄OS
MW	312.39
InChIKey	CBFXRTSHUMEYKQ-VFSNKAIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	3.5378
PSA	123.09
MR	90.6495
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.45813
PM7_Total_Energy_ev	-3398.06777
PM7_Electronic_Energy_ev	-24339.1388
PM7_Dipole_Debye	6.79309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	330.19
PM7_COSMO_Volue_cubic_ang	363.7
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	2.6924990651192777
OPENEYE_Name	2-amino-6-(aminomethyl)-8-(phenylsulfanylmethyl)-3~{H}-quinazolin-4-one
SMILES	c1ccc(cc1)SCc2cc(cc3c2nc([nH]c3=O)N)CN
Canonical_SMILES	NCc1cc(CSc2ccccc2)c2c(c1)c(=O)[nH]c(n2)N
InChI	1/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)/f/h20H,18H2
InChI_3D	1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)
AuxInfo	1/1/N:1,2,3,4,5,7,6,15,16,9,10,12,8,11,13,14,20,19,17,18,21,22/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6d7;s7;s8d10;d4s5;s8;;s9;s10;s11d14;s13s14;s14;s15;d13;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s18;s19;s19;s20;s20;/rC:3.475,5.0187,0;3.4779,4.0187,0;2.6104,5.5212,0;2.6074,3.5161,0;1.7399,5.0186,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;1.7339,4.0135,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;.8679,2.5135,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;.8679,3.5135,0;3.908,5.2687,0;3.9113,3.7693,0;2.6111,6.0212,0;2.6088,3.0161,0;1.3076,5.2699,0;.8677,-.9977,0;-.4337,1.2543,0;-.6147,-.9339,0;-1.1159,-.0686,0;.3679,2.5135,0;1.3679,2.5135,0;3.9078,-.2477,0;4.7725,1.2583,0;4.3392,2.0082,0;-1.7299,-1.5025,0;-2.164,-.7532,0;
Duplicates	DB04239_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04239_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04239_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04239_p0.sdf