CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195231_p7 (2537922)

Formula C₁₈H₂₉N₆O₂S

MW 393.53

InChIKey NWQCFNVEAQEDTL-SLNUSXOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.4786

PSA 112.28

MR 116.693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.65093

PM7_Total_Energy_ev -4480.18132

PM7_Electronic_Energy_ev -39839.28123

PM7_Dipole_Debye 9.55217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.018

PM7_LUMO_Energy_ev -4.562

PM7_COSMO_Area_square_ang 393.25

PM7_COSMO_Volue_cubic_ang 473.29

PM7_Electron_Affinity_ev 4.562

PM7_Ionization_Energy_ev 12.018

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -8.29

PM7_Electronigativity_ev 8.29

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 9.217288090128756

OPENEYE_Name 2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-ium-1-yl]ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

SMILES c1c(nc2n(c1=O)nc(s2)NCC[NH+]3CCN(CC3)C(=O)C(C)(C)C)CC

Canonical_SMILES CCc1cc(=O)n2c(n1)sc(n2)NCC[NH+]1CCN(CC1)C(=O)C(C)(C)C

InChI 1/C18H28N6O2S/c1-5-13-12-14(25)24-17(20-13)27-16(21-24)19-6-7-22-8-10-23(11-9-22)15(26)18(2,3)4/h12H,5-11H2,1-4H3,(H,19,21)/p+1/fC18H29N6O2S/h19,22H/q+1

InChI_3D 1S/C18H28N6O2S/c1-5-13-12-14(25)24-17(20-13)27-16(21-24)19-6-7-22-8-10-23(11-9-22)15(26)18(2,3)4/h12H,5-11H2,1-4H3,(H,19,21)/p+1

AuxInfo 1/1/N:11,12,13,14,15,17,16,9,10,7,8,1,2,3,6,5,4,18,24,19,20,23,22,21,25,26,27/E:(2,3,4)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCNNNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s7;s8;;;;;s2s11;;s16;s6s12s13s14;s2d4;d5;s3s4s20;s6s7s8;s9s10s16;s5s17;d3;d6;s4s5;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s24;s23;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;5.2571,6.0639,0;4.6661,4.4373,0;6.374,4.7419,0;4.8426,3.4478,0;6.5505,3.7525,0;-1.735,2.0007,0;5.3775,7.473,0;6.6661,5.9435,0;6.7866,7.3526,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;6.0218,6.7083,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;5.4327,5.0795,0;5.7856,3.1005,0;4.2858,.5024,0;.8675,-1.4978,0;4.3167,6.4041,0;2.6938,1.3169,0;-.4327,-.2506,0;4.4161,4.8703,0;4.1964,4.2658,0;6.874,4.7434,0;6.4589,5.2347,0;4.3426,3.4478,0;4.7549,2.9556,0;6.803,3.3209,0;7.0196,3.9253,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;4.9951,7.1509,0;5.7599,7.7952,0;5.0554,7.8554,0;7.0485,6.2656,0;6.2837,5.6213,0;6.9883,5.5611,0;6.4644,7.7349,0;7.1087,6.9702,0;7.169,7.6747,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;6.1699,2.7806,0;

Duplicates CHEMBL5195231_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195231_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195231_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195231_p7.sdf

Formula	C₁₈H₂₉N₆O₂S
MW	393.53
InChIKey	NWQCFNVEAQEDTL-SLNUSXOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.4786
PSA	112.28
MR	116.693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.65093
PM7_Total_Energy_ev	-4480.18132
PM7_Electronic_Energy_ev	-39839.28123
PM7_Dipole_Debye	9.55217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.018
PM7_LUMO_Energy_ev	-4.562
PM7_COSMO_Area_square_ang	393.25
PM7_COSMO_Volue_cubic_ang	473.29
PM7_Electron_Affinity_ev	4.562
PM7_Ionization_Energy_ev	12.018
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-8.29
PM7_Electronigativity_ev	8.29
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	9.217288090128756
OPENEYE_Name	2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-ium-1-yl]ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILES	c1c(nc2n(c1=O)nc(s2)NCC[NH+]3CCN(CC3)C(=O)C(C)(C)C)CC
Canonical_SMILES	CCc1cc(=O)n2c(n1)sc(n2)NCC[NH+]1CCN(CC1)C(=O)C(C)(C)C
InChI	1/C18H28N6O2S/c1-5-13-12-14(25)24-17(20-13)27-16(21-24)19-6-7-22-8-10-23(11-9-22)15(26)18(2,3)4/h12H,5-11H2,1-4H3,(H,19,21)/p+1/fC18H29N6O2S/h19,22H/q+1
InChI_3D	1S/C18H28N6O2S/c1-5-13-12-14(25)24-17(20-13)27-16(21-24)19-6-7-22-8-10-23(11-9-22)15(26)18(2,3)4/h12H,5-11H2,1-4H3,(H,19,21)/p+1
AuxInfo	1/1/N:11,12,13,14,15,17,16,9,10,7,8,1,2,3,6,5,4,18,24,19,20,23,22,21,25,26,27/E:(2,3,4)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCNNNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s7;s8;;;;;s2s11;;s16;s6s12s13s14;s2d4;d5;s3s4s20;s6s7s8;s9s10s16;s5s17;d3;d6;s4s5;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s24;s23;/rC:;0,1.0058,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;5.2571,6.0639,0;4.6661,4.4373,0;6.374,4.7419,0;4.8426,3.4478,0;6.5505,3.7525,0;-1.735,2.0007,0;5.3775,7.473,0;6.6661,5.9435,0;6.7866,7.3526,0;-.8675,1.5032,0;5.2857,2.2345,0;4.7857,1.3684,0;6.0218,6.7083,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;5.4327,5.0795,0;5.7856,3.1005,0;4.2858,.5024,0;.8675,-1.4978,0;4.3167,6.4041,0;2.6938,1.3169,0;-.4327,-.2506,0;4.4161,4.8703,0;4.1964,4.2658,0;6.874,4.7434,0;6.4589,5.2347,0;4.3426,3.4478,0;4.7549,2.9556,0;6.803,3.3209,0;7.0196,3.9253,0;-1.9837,1.5669,0;-1.4863,2.4344,0;-2.1687,2.2494,0;4.9951,7.1509,0;5.7599,7.7952,0;5.0554,7.8554,0;7.0485,6.2656,0;6.2837,5.6213,0;6.9883,5.5611,0;6.4644,7.7349,0;7.1087,6.9702,0;7.169,7.6747,0;-1.1162,1.0695,0;-.6188,1.937,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;6.1699,2.7806,0;
Duplicates	CHEMBL5195231_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195231_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195231_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195231_p7.sdf