CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110682_p0 (11557)

Formula C₂₀H₂₈N₆O₂

MW 384.48

InChIKey ZMYHFZAJCCTFDP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.8107

PSA 87.12

MR 115.809

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.72704

PM7_Total_Energy_ev -4542.81548

PM7_Electronic_Energy_ev -37273.97092

PM7_Dipole_Debye 5.52137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 412.47

PM7_COSMO_Volue_cubic_ang 465.55

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.376234698626949

OPENEYE_Name 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione

SMILES c1cnc(nc1)N2CCN(CC2)CCCCn3c4c(c(=O)[nH]c3=O)CCCC4

Canonical_SMILES O=c1[nH]c(=O)n(c2c1CCCC2)CCCCN1CCN(CC1)c1ncccn1

InChI 1/C20H28N6O2/c27-18-16-6-1-2-7-17(16)26(20(28)23-18)11-4-3-10-24-12-14-25(15-13-24)19-21-8-5-9-22-19/h5,8-9H,1-4,6-7,10-15H2,(H,23,27,28)/f/h23H

InChI_3D 1S/C20H28N6O2/c27-18-16-6-1-2-7-17(16)26(20(28)23-18)11-4-3-10-24-12-14-25(15-13-24)19-21-8-5-9-22-19/h5,8-9H,1-4,6-7,10-15H2,(H,23,27,28)

AuxInfo 1/1/N:11,12,18,17,1,9,10,2,3,20,19,15,16,13,14,5,6,7,4,8,21,22,23,26,24,25,27,28/E:(8,9)(12,13)(14,15)(21,22)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;;s5;s6;s9;s10s11;;;s13;s14;;s17;s17;s18;s2d4;d3s4;s7s8;s4s13s14;s6s8s19;s15s16s20;d7;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:2.5652,11.5274,0;3.4384,11.0297,0;1.7034,11.0201,0;2.5795,9.5225,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4977,0;.8679,1.5135,0;;0,1.0056,0;3.4509,8.0272,0;1.7161,8.0225,0;3.4536,7.0221,0;1.7189,7.0174,0;2.5958,3.5123,0;2.5931,4.5123,0;2.5985,2.5123,0;2.5903,5.5123,0;3.4499,10.0248,0;1.7062,10.0201,0;3.4748,.0023,0;2.5822,8.5225,0;2.6012,1.5123,0;2.5876,6.5123,0;2.6037,-1.4989,0;4.3394,1.5082,0;2.5617,12.0273,0;3.8693,11.2834,0;1.269,11.2677,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;3.6198,8.4979,0;3.9436,7.9422,0;1.2239,7.9348,0;1.5447,8.4922,0;3.9456,7.1112,0;3.6277,6.5534,0;1.5473,6.5478,0;1.2264,7.1039,0;3.0958,3.5137,0;2.0958,3.5109,0;2.0931,4.5109,0;3.0931,4.5136,0;3.0985,2.5137,0;2.0985,2.5109,0;2.0903,5.5109,0;3.0903,5.5136,0;3.9078,-.2477,0;

Duplicates CHEMBL110682_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110682_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110682_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110682_p0.sdf

Formula	C₂₀H₂₈N₆O₂
MW	384.48
InChIKey	ZMYHFZAJCCTFDP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.8107
PSA	87.12
MR	115.809
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.72704
PM7_Total_Energy_ev	-4542.81548
PM7_Electronic_Energy_ev	-37273.97092
PM7_Dipole_Debye	5.52137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	412.47
PM7_COSMO_Volue_cubic_ang	465.55
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.376234698626949
OPENEYE_Name	1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione
SMILES	c1cnc(nc1)N2CCN(CC2)CCCCn3c4c(c(=O)[nH]c3=O)CCCC4
Canonical_SMILES	O=c1[nH]c(=O)n(c2c1CCCC2)CCCCN1CCN(CC1)c1ncccn1
InChI	1/C20H28N6O2/c27-18-16-6-1-2-7-17(16)26(20(28)23-18)11-4-3-10-24-12-14-25(15-13-24)19-21-8-5-9-22-19/h5,8-9H,1-4,6-7,10-15H2,(H,23,27,28)/f/h23H
InChI_3D	1S/C20H28N6O2/c27-18-16-6-1-2-7-17(16)26(20(28)23-18)11-4-3-10-24-12-14-25(15-13-24)19-21-8-5-9-22-19/h5,8-9H,1-4,6-7,10-15H2,(H,23,27,28)
AuxInfo	1/1/N:11,12,18,17,1,9,10,2,3,20,19,15,16,13,14,5,6,7,4,8,21,22,23,26,24,25,27,28/E:(8,9)(12,13)(14,15)(21,22)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;;s5;s6;s9;s10s11;;;s13;s14;;s17;s17;s18;s2d4;d3s4;s7s8;s4s13s14;s6s8s19;s15s16s20;d7;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:2.5652,11.5274,0;3.4384,11.0297,0;1.7034,11.0201,0;2.5795,9.5225,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4977,0;.8679,1.5135,0;;0,1.0056,0;3.4509,8.0272,0;1.7161,8.0225,0;3.4536,7.0221,0;1.7189,7.0174,0;2.5958,3.5123,0;2.5931,4.5123,0;2.5985,2.5123,0;2.5903,5.5123,0;3.4499,10.0248,0;1.7062,10.0201,0;3.4748,.0023,0;2.5822,8.5225,0;2.6012,1.5123,0;2.5876,6.5123,0;2.6037,-1.4989,0;4.3394,1.5082,0;2.5617,12.0273,0;3.8693,11.2834,0;1.269,11.2677,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;3.6198,8.4979,0;3.9436,7.9422,0;1.2239,7.9348,0;1.5447,8.4922,0;3.9456,7.1112,0;3.6277,6.5534,0;1.5473,6.5478,0;1.2264,7.1039,0;3.0958,3.5137,0;2.0958,3.5109,0;2.0931,4.5109,0;3.0931,4.5136,0;3.0985,2.5137,0;2.0985,2.5109,0;2.0903,5.5109,0;3.0903,5.5136,0;3.9078,-.2477,0;
Duplicates	CHEMBL110682_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110682_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110682_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110682_p0.sdf