CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110178_p7 (10990)

Formula C₂₁H₂₇N₆O₄S

MW 459.54

InChIKey NWZYPTBYXYPQFQ-IZLWGTBTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.92

logP -0.6111

PSA 146.95

MR 129.701

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.16668

PM7_Total_Energy_ev -5413.57076

PM7_Electronic_Energy_ev -46636.72869

PM7_Dipole_Debye 35.39923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.029

PM7_LUMO_Energy_ev -4.885

PM7_COSMO_Area_square_ang 454.05

PM7_COSMO_Volue_cubic_ang 527.5

PM7_Electron_Affinity_ev 4.885

PM7_Ionization_Energy_ev 10.029

PM7_Energy_Gap_ev 5.144

PM7_Global_Hardness_ev 2.572

PM7_Global_Softness_ev 0.38880248833592534

PM7_Chemical_Potential_ev -7.457

PM7_Electronigativity_ev 7.457

PM7_Back_Donation_Energy_ev -0.643

PM7_Electrophilicity_ev 10.810040629860032

OPENEYE_Name 3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]propanamide

SMILES c1c[nH+]ccc1N2CCN(CC2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4

Canonical_SMILES O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)N1CCN(CC1)c1cc[nH+]cc1

InChI 1/C21H26N6O4S/c28-18(3-7-27-17-4-12-32-14-16(17)20(30)24-21(27)31)23-13-19(29)26-10-8-25(9-11-26)15-1-5-22-6-2-15/h1-2,5-6H,3-4,7-14H2,(H,23,28)(H,24,30,31)/p+1/fC21H27N6O4S/h22-24H/q+1

InChI_3D 1S/C21H26N6O4S/c28-18(3-7-27-17-4-12-32-14-16(17)20(30)24-21(27)31)23-13-19(29)26-10-8-25(9-11-26)15-1-5-22-6-2-15/h1-2,5-6H,3-4,7-14H2,(H,23,28)(H,24,30,31)/p+1

AuxInfo 1/1/N:1,2,20,13,3,4,21,14,15,16,17,18,19,12,5,6,7,11,10,8,9,22,27,23,24,26,25,31,30,28,29,32/E:(1,2)(5,6)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;s6;;;;s6;s7;;;s14;s15;s13;s10;s11;s20;s3d4;s8s9;s5s14s15;s7s9s21;s10s16s17;s11s19;d8;d9;d10;d11;s12s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s27;s22;/rC:6.0679,-7.5031,0;5.1996,-9.0052,0;6.9382,-8.0061,0;6.0699,-9.5082,0;5.2031,-8.0052,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7312,-5.9983,0;.8664,-3.4978,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4724,-8.0066,0;4.3406,-6.5047,0;2.6022,-7.5036,0;3.4704,-6.0017,0;3.4761,-.0036,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;6.9436,-9.0113,0;0,1.0057,0;4.3373,-7.5047,0;.868,-.4978,0;2.5969,-6.4987,0;1.7322,-3.9983,0;.8676,2.5138,0;-.8653,-.5013,0;.8649,-6.4978,0;.0002,-3.9973,0;3.4774,1.0034,0;6.0674,-7.0031,0;4.7661,-9.2543,0;7.3706,-7.7551,0;6.0682,-10.0082,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.7943,-8.3892,0;3.1512,-8.3898,0;4.5123,-6.0351,0;4.8328,-6.5927,0;2.4319,-7.9737,0;2.1095,-7.4185,0;3.1507,-5.6173,0;3.7927,-5.6195,0;3.9687,.0821,0;3.6456,-.474,0;1.2317,-4.998,0;2.2317,-4.9985,0;.367,-2.4975,0;1.367,-2.4981,0;.3675,-1.4975,0;1.3675,-1.4981,0;-.4338,1.2544,0;2.1653,-3.7485,0;7.3765,-9.2615,0;

Duplicates CHEMBL110178_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110178_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110178_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110178_p7.sdf

Formula	C₂₁H₂₇N₆O₄S
MW	459.54
InChIKey	NWZYPTBYXYPQFQ-IZLWGTBTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.92
logP	-0.6111
PSA	146.95
MR	129.701
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.16668
PM7_Total_Energy_ev	-5413.57076
PM7_Electronic_Energy_ev	-46636.72869
PM7_Dipole_Debye	35.39923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.029
PM7_LUMO_Energy_ev	-4.885
PM7_COSMO_Area_square_ang	454.05
PM7_COSMO_Volue_cubic_ang	527.5
PM7_Electron_Affinity_ev	4.885
PM7_Ionization_Energy_ev	10.029
PM7_Energy_Gap_ev	5.144
PM7_Global_Hardness_ev	2.572
PM7_Global_Softness_ev	0.38880248833592534
PM7_Chemical_Potential_ev	-7.457
PM7_Electronigativity_ev	7.457
PM7_Back_Donation_Energy_ev	-0.643
PM7_Electrophilicity_ev	10.810040629860032
OPENEYE_Name	3-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]propanamide
SMILES	c1c[nH+]ccc1N2CCN(CC2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4
Canonical_SMILES	O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)N1CCN(CC1)c1cc[nH+]cc1
InChI	1/C21H26N6O4S/c28-18(3-7-27-17-4-12-32-14-16(17)20(30)24-21(27)31)23-13-19(29)26-10-8-25(9-11-26)15-1-5-22-6-2-15/h1-2,5-6H,3-4,7-14H2,(H,23,28)(H,24,30,31)/p+1/fC21H27N6O4S/h22-24H/q+1
InChI_3D	1S/C21H26N6O4S/c28-18(3-7-27-17-4-12-32-14-16(17)20(30)24-21(27)31)23-13-19(29)26-10-8-25(9-11-26)15-1-5-22-6-2-15/h1-2,5-6H,3-4,7-14H2,(H,23,28)(H,24,30,31)/p+1
AuxInfo	1/1/N:1,2,20,13,3,4,21,14,15,16,17,18,19,12,5,6,7,11,10,8,9,22,27,23,24,26,25,31,30,28,29,32/E:(1,2)(5,6)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;s6;;;;s6;s7;;;s14;s15;s13;s10;s11;s20;s3d4;s8s9;s5s14s15;s7s9s21;s10s16s17;s11s19;d8;d9;d10;d11;s12s18;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s27;s22;/rC:6.0679,-7.5031,0;5.1996,-9.0052,0;6.9382,-8.0061,0;6.0699,-9.5082,0;5.2031,-8.0052,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7312,-5.9983,0;.8664,-3.4978,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4724,-8.0066,0;4.3406,-6.5047,0;2.6022,-7.5036,0;3.4704,-6.0017,0;3.4761,-.0036,0;1.7317,-4.9983,0;.867,-2.4978,0;.8675,-1.4978,0;6.9436,-9.0113,0;0,1.0057,0;4.3373,-7.5047,0;.868,-.4978,0;2.5969,-6.4987,0;1.7322,-3.9983,0;.8676,2.5138,0;-.8653,-.5013,0;.8649,-6.4978,0;.0002,-3.9973,0;3.4774,1.0034,0;6.0674,-7.0031,0;4.7661,-9.2543,0;7.3706,-7.7551,0;6.0682,-10.0082,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.7943,-8.3892,0;3.1512,-8.3898,0;4.5123,-6.0351,0;4.8328,-6.5927,0;2.4319,-7.9737,0;2.1095,-7.4185,0;3.1507,-5.6173,0;3.7927,-5.6195,0;3.9687,.0821,0;3.6456,-.474,0;1.2317,-4.998,0;2.2317,-4.9985,0;.367,-2.4975,0;1.367,-2.4981,0;.3675,-1.4975,0;1.3675,-1.4981,0;-.4338,1.2544,0;2.1653,-3.7485,0;7.3765,-9.2615,0;
Duplicates	CHEMBL110178_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110178_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110178_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110178_p7.sdf