CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11681 (9386)

Formula C₁₈H₂₁N₅S

MW 339.46

InChIKey DHCOPPHTVOXDKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.1037

PSA 76.77

MR 96.819

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.21963

PM7_Total_Energy_ev -3600.07745

PM7_Electronic_Energy_ev -29602.19573

PM7_Dipole_Debye 5.25664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 352.19

PM7_COSMO_Volue_cubic_ang 401.33

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 3.0259512853158723

OPENEYE_Name 12-cyclopentyl-10-ethyl-5-(2-thienyl)-3,4,6,11,12-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,10-tetraene

SMILES c1cc(sc1)c2nnc-3n2CCc4c3n(nc4CC)C5CCCC5

Canonical_SMILES CCc1nn(c2c1CCn1c2nnc1c1cccs1)C1CCCC1

InChI 1/C18H21N5S/c1-2-14-13-9-10-22-17(15-8-5-11-24-15)19-20-18(22)16(13)23(21-14)12-6-3-4-7-12/h5,8,11-12H,2-4,6-7,9-10H2,1H3

InChI_3D 1S/C18H21N5S/c1-2-14-13-9-10-22-17(15-8-5-11-24-15)19-20-18(22)16(13)23(21-14)12-6-3-4-7-12/h5,8,11-12H,2-4,6-7,9-10H2,1H3

AuxInfo 1/0/N:17,18,11,12,1,13,14,2,10,15,3,16,4,7,6,5,9,8,21,20,19,23,22,24/E:(3,4)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;d2;s4;s5;s6;s4;;s11;s11;s12;s10;s13s14;;s7s17;d7;d8;d9s20;s5s16s19;s8s9s15;s3s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;/rC:-6.3168,2.3177,0;-5.8107,1.4534,0;-5.6504,3.0631,0;-1.0917,1.2125,0;-1.5959,.3392,0;-4.8318,1.6654,0;-.1055,1.0028,0;-2.6042,.3489,0;-4.0855,.9998,0;-1.5931,2.0865,0;-.083,-3.2041,0;-.9496,-3.7063,0;-.2905,-2.2244,0;-1.6959,-3.0339,0;-2.6014,2.0865,0;-1.2853,-2.1218,0;1.3808,2.3411,0;.6376,1.6719,0;;-3.2698,-.3975,0;-4.1854,.0047,0;-.9213,-.4101,0;-3.1084,1.2125,0;-4.7326,2.665,0;-6.8143,2.3675,0;-6.0118,.9957,0;-5.7576,3.5515,0;-1.6795,2.579,0;-1.1229,2.2566,0;.1208,-3.6607,0;.3925,-3.0495,0;-1.3211,-4.041,0;-.6554,-4.1105,0;.2067,-2.1721,0;-.291,-1.7244,0;-2.1282,-2.7827,0;-1.9904,-3.438,0;-3.071,2.2582,0;-2.5142,2.5788,0;-1.7605,-1.9663,0;1.7153,1.9695,0;1.7523,2.6757,0;1.0462,2.7126,0;.9722,1.3004,0;.3031,2.0435,0;

Duplicates DB11681

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11681.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11681.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11681.sdf

Formula	C₁₈H₂₁N₅S
MW	339.46
InChIKey	DHCOPPHTVOXDKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.1037
PSA	76.77
MR	96.819
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.21963
PM7_Total_Energy_ev	-3600.07745
PM7_Electronic_Energy_ev	-29602.19573
PM7_Dipole_Debye	5.25664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	352.19
PM7_COSMO_Volue_cubic_ang	401.33
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	3.0259512853158723
OPENEYE_Name	12-cyclopentyl-10-ethyl-5-(2-thienyl)-3,4,6,11,12-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,10-tetraene
SMILES	c1cc(sc1)c2nnc-3n2CCc4c3n(nc4CC)C5CCCC5
Canonical_SMILES	CCc1nn(c2c1CCn1c2nnc1c1cccs1)C1CCCC1
InChI	1/C18H21N5S/c1-2-14-13-9-10-22-17(15-8-5-11-24-15)19-20-18(22)16(13)23(21-14)12-6-3-4-7-12/h5,8,11-12H,2-4,6-7,9-10H2,1H3
InChI_3D	1S/C18H21N5S/c1-2-14-13-9-10-22-17(15-8-5-11-24-15)19-20-18(22)16(13)23(21-14)12-6-3-4-7-12/h5,8,11-12H,2-4,6-7,9-10H2,1H3
AuxInfo	1/0/N:17,18,11,12,1,13,14,2,10,15,3,16,4,7,6,5,9,8,21,20,19,23,22,24/E:(3,4)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;d2;s4;s5;s6;s4;;s11;s11;s12;s10;s13s14;;s7s17;d7;d8;d9s20;s5s16s19;s8s9s15;s3s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;/rC:-6.3168,2.3177,0;-5.8107,1.4534,0;-5.6504,3.0631,0;-1.0917,1.2125,0;-1.5959,.3392,0;-4.8318,1.6654,0;-.1055,1.0028,0;-2.6042,.3489,0;-4.0855,.9998,0;-1.5931,2.0865,0;-.083,-3.2041,0;-.9496,-3.7063,0;-.2905,-2.2244,0;-1.6959,-3.0339,0;-2.6014,2.0865,0;-1.2853,-2.1218,0;1.3808,2.3411,0;.6376,1.6719,0;;-3.2698,-.3975,0;-4.1854,.0047,0;-.9213,-.4101,0;-3.1084,1.2125,0;-4.7326,2.665,0;-6.8143,2.3675,0;-6.0118,.9957,0;-5.7576,3.5515,0;-1.6795,2.579,0;-1.1229,2.2566,0;.1208,-3.6607,0;.3925,-3.0495,0;-1.3211,-4.041,0;-.6554,-4.1105,0;.2067,-2.1721,0;-.291,-1.7244,0;-2.1282,-2.7827,0;-1.9904,-3.438,0;-3.071,2.2582,0;-2.5142,2.5788,0;-1.7605,-1.9663,0;1.7153,1.9695,0;1.7523,2.6757,0;1.0462,2.7126,0;.9722,1.3004,0;.3031,2.0435,0;
Duplicates	DB11681
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11681.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11681.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11681.sdf