CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04239_p7 (4555)

Formula C₁₆H₁₇N₄OS

MW 313.4

InChIKey CBFXRTSHUMEYKQ-DIIIJIPSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.1207

PSA 124.71

MR 91.9072

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.61759

PM7_Total_Energy_ev -3405.09121

PM7_Electronic_Energy_ev -24633.51663

PM7_Dipole_Debye 13.56674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.777

PM7_LUMO_Energy_ev -4.008

PM7_COSMO_Area_square_ang 333.82

PM7_COSMO_Volue_cubic_ang 366.87

PM7_Electron_Affinity_ev 4.008

PM7_Ionization_Energy_ev 10.777

PM7_Energy_Gap_ev 6.769

PM7_Global_Hardness_ev 3.3845

PM7_Global_Softness_ev 0.2954646181119811

PM7_Chemical_Potential_ev -7.3925

PM7_Electronigativity_ev 7.3925

PM7_Back_Donation_Energy_ev -0.846125

PM7_Electrophilicity_ev 8.073431267543212

OPENEYE_Name [2-amino-4-oxo-8-(phenylsulfanylmethyl)-3~{H}-quinazolin-6-yl]methylammonium

SMILES c1ccc(cc1)SCc2cc(cc3c2nc([nH]c3=O)N)C[NH3+]

Canonical_SMILES [NH3+]Cc1cc(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)/p+1/fC16H17N4OS/h17,20H,18H2/q+1

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)/p+1

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:39nCCCCCCCCCCCCCCCCNNNN+OSHHHHHHHHHHHHHHHHH/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;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;-1.1159,-.0686,0;-.6147,-.9339,0;.3679,2.5135,0;1.3679,2.5135,0;3.9078,-.2477,0;4.7725,1.2583,0;4.3392,2.0082,0;-1.9812,-.5699,0;-2.1632,-1.2532,0;-1.48,-1.4352,0;

Duplicates DB04239_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04239_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04239_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04239_p7.sdf

Formula	C₁₆H₁₇N₄OS
MW	313.4
InChIKey	CBFXRTSHUMEYKQ-DIIIJIPSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.1207
PSA	124.71
MR	91.9072
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.61759
PM7_Total_Energy_ev	-3405.09121
PM7_Electronic_Energy_ev	-24633.51663
PM7_Dipole_Debye	13.56674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.777
PM7_LUMO_Energy_ev	-4.008
PM7_COSMO_Area_square_ang	333.82
PM7_COSMO_Volue_cubic_ang	366.87
PM7_Electron_Affinity_ev	4.008
PM7_Ionization_Energy_ev	10.777
PM7_Energy_Gap_ev	6.769
PM7_Global_Hardness_ev	3.3845
PM7_Global_Softness_ev	0.2954646181119811
PM7_Chemical_Potential_ev	-7.3925
PM7_Electronigativity_ev	7.3925
PM7_Back_Donation_Energy_ev	-0.846125
PM7_Electrophilicity_ev	8.073431267543212
OPENEYE_Name	[2-amino-4-oxo-8-(phenylsulfanylmethyl)-3~{H}-quinazolin-6-yl]methylammonium
SMILES	c1ccc(cc1)SCc2cc(cc3c2nc([nH]c3=O)N)C[NH3+]
Canonical_SMILES	[NH3+]Cc1cc(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)/p+1/fC16H17N4OS/h17,20H,18H2/q+1
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)/p+1
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:39nCCCCCCCCCCCCCCCCNNNN+OSHHHHHHHHHHHHHHHHH/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;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;-1.1159,-.0686,0;-.6147,-.9339,0;.3679,2.5135,0;1.3679,2.5135,0;3.9078,-.2477,0;4.7725,1.2583,0;4.3392,2.0082,0;-1.9812,-.5699,0;-2.1632,-1.2532,0;-1.48,-1.4352,0;
Duplicates	DB04239_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04239_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04239_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04239_p7.sdf