CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07007_p0 (6347)

Formula C₁₇H₁₉N₃O₂S

MW 329.42

InChIKey UDFXWCLBONUMNA-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 2.4038

PSA 97.11

MR 98.3501

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.17729

PM7_Total_Energy_ev -3668.93579

PM7_Electronic_Energy_ev -26907.08141

PM7_Dipole_Debye 3.44167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 340.81

PM7_COSMO_Volue_cubic_ang 371.81

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -4.7115

PM7_Electronigativity_ev 4.7115

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 2.9358857624652823

OPENEYE_Name (3~{R})-3-(1,2,3,4-tetrahydroisoquinolin-7-yloxymethyl)-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

SMILES c1cc(cc2c1CCNC2)OCC3COc4ccsc4C(=N3)N

Canonical_SMILES NC1=N[C@H](COc2ccc3c(c2)CNCC3)COc2c1scc2

InChI 1/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/f/h18H2

InChI_3D 1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1

AuxInfo 1/1/N:1,2,12,3,14,5,4,13,17,15,6,7,16,9,8,10,11,20,19,18,22,21,23/F:m/rA:42cCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4d6;s3;s2d4;d8;s10;s6;s7;s12;;s15;s16;d11s16;s13s14;s11;s8s15;s9s17;s5s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s19;s20;s20;/rC:.8707,-.4993,0;;-5.1465,-2.5254,0;.8707,1.5185,0;-4.6,-3.3646,0;1.7371,0,0;1.7414,1.0089,0;-4.5144,-1.7432,0;0,1.0089,0;-3.5817,-2.1038,0;-2.7106,-1.5989,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-4.2481,.0504,0;-3.245,.1243,0;-1.732,1.0038,0;-2.559,-.6075,0;3.4848,1.0014,0;-1.8845,-2.1625,0;-4.8136,-.7818,0;-.8675,1.5063,0;-3.6328,-3.1041,0;.8712,-.9993,0;-.4326,-.2506,0;-5.6458,-2.4998,0;.8707,2.0185,0;-4.7786,-3.8316,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-4.1734,.5448,0;-4.7136,.2328,0;-3.3928,.602,0;-1.9833,1.436,0;-1.4808,.5715,0;3.9191,1.2491,0;-1.922,-2.6611,0;-1.434,-1.9456,0;

Duplicates DB07007_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07007_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07007_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07007_p0.sdf

Formula	C₁₇H₁₉N₃O₂S
MW	329.42
InChIKey	UDFXWCLBONUMNA-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	2.4038
PSA	97.11
MR	98.3501
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.17729
PM7_Total_Energy_ev	-3668.93579
PM7_Electronic_Energy_ev	-26907.08141
PM7_Dipole_Debye	3.44167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	340.81
PM7_COSMO_Volue_cubic_ang	371.81
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-4.7115
PM7_Electronigativity_ev	4.7115
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	2.9358857624652823
OPENEYE_Name	(3~{R})-3-(1,2,3,4-tetrahydroisoquinolin-7-yloxymethyl)-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
SMILES	c1cc(cc2c1CCNC2)OCC3COc4ccsc4C(=N3)N
Canonical_SMILES	NC1=N[C@H](COc2ccc3c(c2)CNCC3)COc2c1scc2
InChI	1/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/f/h18H2
InChI_3D	1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1
AuxInfo	1/1/N:1,2,12,3,14,5,4,13,17,15,6,7,16,9,8,10,11,20,19,18,22,21,23/F:m/rA:42cCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4d6;s3;s2d4;d8;s10;s6;s7;s12;;s15;s16;d11s16;s13s14;s11;s8s15;s9s17;s5s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s19;s20;s20;/rC:.8707,-.4993,0;;-5.1465,-2.5254,0;.8707,1.5185,0;-4.6,-3.3646,0;1.7371,0,0;1.7414,1.0089,0;-4.5144,-1.7432,0;0,1.0089,0;-3.5817,-2.1038,0;-2.7106,-1.5989,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-4.2481,.0504,0;-3.245,.1243,0;-1.732,1.0038,0;-2.559,-.6075,0;3.4848,1.0014,0;-1.8845,-2.1625,0;-4.8136,-.7818,0;-.8675,1.5063,0;-3.6328,-3.1041,0;.8712,-.9993,0;-.4326,-.2506,0;-5.6458,-2.4998,0;.8707,2.0185,0;-4.7786,-3.8316,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-4.1734,.5448,0;-4.7136,.2328,0;-3.3928,.602,0;-1.9833,1.436,0;-1.4808,.5715,0;3.9191,1.2491,0;-1.922,-2.6611,0;-1.434,-1.9456,0;
Duplicates	DB07007_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07007_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07007_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07007_p0.sdf