CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105765 (5995)

Formula C₂₃H₃₁N₇O₄S

MW 501.6

InChIKey VKLQZEWDLIGOHF-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.25

logP 0.5351

PSA 158.59

MR 141.022

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.58027

PM7_Total_Energy_ev -5906.22027

PM7_Electronic_Energy_ev -55466.75989

PM7_Dipole_Debye 8.40891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 475.17

PM7_COSMO_Volue_cubic_ang 591.94

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 2.5595883081496162

OPENEYE_Name 6-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]hexanamide

SMILES c1cnc(nc1)N2CCN(CC2)C(=O)CNC(=O)CCCCCn3c4c(c(=O)[nH]c3=O)CSCC4

Canonical_SMILES O=C(NCC(=O)N1CCN(CC1)c1ncccn1)CCCCCn1c(=O)[nH]c(=O)c2c1CCSC2

InChI 1/C23H31N7O4S/c31-19(26-15-20(32)28-10-12-29(13-11-28)22-24-7-4-8-25-22)5-2-1-3-9-30-18-6-14-35-16-17(18)21(33)27-23(30)34/h4,7-8H,1-3,5-6,9-16H2,(H,26,31)(H,27,33,34)/f/h26-27H

InChI_3D 1S/C23H31N7O4S/c31-19(26-15-20(32)28-10-12-29(13-11-28)22-24-7-4-8-25-22)5-2-1-3-9-30-18-6-14-35-16-17(18)21(33)27-23(30)34/h4,7-8H,1-3,5-6,9-16H2,(H,26,31)(H,27,33,34)

AuxInfo 1/1/N:21,20,22,1,19,12,2,3,23,15,16,13,14,17,18,11,5,6,10,9,7,4,8,24,25,30,26,29,27,28,34,33,31,32,35/E:(7,8)(10,11)(12,13)(24,25)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;;;;s5;s6;;;s13;s14;s12;s9;s10;s19;s20;s21;s22;s2d4;d3s4;s7s8;s4s13s14;s6s8s23;s9s15s16;s10s18;d7;d8;d9;d10;s11s17;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s30;/rC:6.9417,-12.0009,0;6.0725,-12.5055,0;6.9366,-11.0009,0;5.2015,-11.0052,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7296,-8.9983,0;.8649,-6.4978,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4708,-11.0066,0;4.339,-9.5047,0;2.6007,-10.5036,0;3.4688,-9.0017,0;3.4761,-.0036,0;1.7301,-7.9983,0;.8654,-5.4978,0;.8659,-4.4978,0;.8664,-3.4978,0;.867,-2.4978,0;.8675,-1.4978,0;5.1981,-12.0101,0;6.0707,-10.5005,0;0,1.0057,0;4.3357,-10.5047,0;.868,-.4978,0;2.5954,-9.4987,0;1.7306,-6.9983,0;.8676,2.5138,0;-.8653,-.5013,0;.8633,-9.4978,0;-.0014,-6.9973,0;3.4774,1.0034,0;7.3757,-12.2492,0;6.0751,-13.0055,0;7.369,-10.7499,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.7927,-11.3892,0;3.1496,-11.3898,0;4.5107,-9.0351,0;4.8312,-9.5927,0;2.4303,-10.9737,0;2.108,-10.4185,0;3.1491,-8.6173,0;3.7912,-8.6195,0;3.9687,.0821,0;3.6456,-.474,0;1.2301,-7.998,0;2.2301,-7.9985,0;.3654,-5.4975,0;1.3654,-5.4981,0;.3659,-4.4975,0;1.3659,-4.4981,0;.3664,-3.4975,0;1.3664,-3.4981,0;.367,-2.4975,0;1.367,-2.4981,0;.3675,-1.4975,0;1.3675,-1.4981,0;-.4338,1.2544,0;2.1638,-6.7485,0;

Duplicates CHEMBL105765

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105765.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105765.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105765.sdf

Formula	C₂₃H₃₁N₇O₄S
MW	501.6
InChIKey	VKLQZEWDLIGOHF-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.25
logP	0.5351
PSA	158.59
MR	141.022
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.58027
PM7_Total_Energy_ev	-5906.22027
PM7_Electronic_Energy_ev	-55466.75989
PM7_Dipole_Debye	8.40891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	475.17
PM7_COSMO_Volue_cubic_ang	591.94
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	2.5595883081496162
OPENEYE_Name	6-(2,4-dioxo-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-1-yl)-~{N}-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]hexanamide
SMILES	c1cnc(nc1)N2CCN(CC2)C(=O)CNC(=O)CCCCCn3c4c(c(=O)[nH]c3=O)CSCC4
Canonical_SMILES	O=C(NCC(=O)N1CCN(CC1)c1ncccn1)CCCCCn1c(=O)[nH]c(=O)c2c1CCSC2
InChI	1/C23H31N7O4S/c31-19(26-15-20(32)28-10-12-29(13-11-28)22-24-7-4-8-25-22)5-2-1-3-9-30-18-6-14-35-16-17(18)21(33)27-23(30)34/h4,7-8H,1-3,5-6,9-16H2,(H,26,31)(H,27,33,34)/f/h26-27H
InChI_3D	1S/C23H31N7O4S/c31-19(26-15-20(32)28-10-12-29(13-11-28)22-24-7-4-8-25-22)5-2-1-3-9-30-18-6-14-35-16-17(18)21(33)27-23(30)34/h4,7-8H,1-3,5-6,9-16H2,(H,26,31)(H,27,33,34)
AuxInfo	1/1/N:21,20,22,1,19,12,2,3,23,15,16,13,14,17,18,11,5,6,10,9,7,4,8,24,25,30,26,29,27,28,34,33,31,32,35/E:(7,8)(10,11)(12,13)(24,25)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;;;;s5;s6;;;s13;s14;s12;s9;s10;s19;s20;s21;s22;s2d4;d3s4;s7s8;s4s13s14;s6s8s23;s9s15s16;s10s18;d7;d8;d9;d10;s11s17;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s30;/rC:6.9417,-12.0009,0;6.0725,-12.5055,0;6.9366,-11.0009,0;5.2015,-11.0052,0;1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;1.7296,-8.9983,0;.8649,-6.4978,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4708,-11.0066,0;4.339,-9.5047,0;2.6007,-10.5036,0;3.4688,-9.0017,0;3.4761,-.0036,0;1.7301,-7.9983,0;.8654,-5.4978,0;.8659,-4.4978,0;.8664,-3.4978,0;.867,-2.4978,0;.8675,-1.4978,0;5.1981,-12.0101,0;6.0707,-10.5005,0;0,1.0057,0;4.3357,-10.5047,0;.868,-.4978,0;2.5954,-9.4987,0;1.7306,-6.9983,0;.8676,2.5138,0;-.8653,-.5013,0;.8633,-9.4978,0;-.0014,-6.9973,0;3.4774,1.0034,0;7.3757,-12.2492,0;6.0751,-13.0055,0;7.369,-10.7499,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.7927,-11.3892,0;3.1496,-11.3898,0;4.5107,-9.0351,0;4.8312,-9.5927,0;2.4303,-10.9737,0;2.108,-10.4185,0;3.1491,-8.6173,0;3.7912,-8.6195,0;3.9687,.0821,0;3.6456,-.474,0;1.2301,-7.998,0;2.2301,-7.9985,0;.3654,-5.4975,0;1.3654,-5.4981,0;.3659,-4.4975,0;1.3659,-4.4981,0;.3664,-3.4975,0;1.3664,-3.4981,0;.367,-2.4975,0;1.367,-2.4981,0;.3675,-1.4975,0;1.3675,-1.4981,0;-.4338,1.2544,0;2.1638,-6.7485,0;
Duplicates	CHEMBL105765
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105765.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105765.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105765.sdf