CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110682_p7 (11558)

Formula C₂₀H₂₉N₆O₂

MW 385.49

InChIKey ZMYHFZAJCCTFDP-DWODWDHUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 1.0249

PSA 88.32

MR 116.771

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.08114

PM7_Total_Energy_ev -4549.89935

PM7_Electronic_Energy_ev -37677.86891

PM7_Dipole_Debye 14.746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.233

PM7_LUMO_Energy_ev -4.006

PM7_COSMO_Area_square_ang 413.16

PM7_COSMO_Volue_cubic_ang 467.99

PM7_Electron_Affinity_ev 4.006

PM7_Ionization_Energy_ev 11.233

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -7.6195

PM7_Electronigativity_ev 7.6195

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 8.033316763525667

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

SMILES c1cnc(nc1)N2CC[NH+](CC2)CCCCn3c4c(c(=O)[nH]c3=O)CCCC4

Canonical_SMILES O=c1[nH]c(=O)n(c2c1CCCC2)CCCC[NH+]1CCN(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)/p+1/fC20H29N6O2/h23-24H/q+1

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)/p+1

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:57nCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:5.7994,11.1123,0;6.1467,10.1691,0;4.8135,11.2796,0;4.5187,9.5698,0;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;4.2219,7.8647,0;2.892,8.9788,0;3.5764,7.0943,0;2.2466,8.2083,0;2.5958,3.5123,0;2.5931,4.5123,0;2.5985,2.5123,0;2.5903,5.5123,0;5.508,9.3932,0;4.1715,10.513,0;3.4748,.0023,0;3.8765,8.8032,0;2.6012,1.5123,0;2.5856,7.2623,0;2.6037,-1.4989,0;4.3394,1.5082,0;6.1189,11.4969,0;6.6396,10.0855,0;4.6408,11.7488,0;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;4.6542,8.1159,0;4.5439,7.4823,0;2.4591,9.2289,0;3.0636,9.4485,0;4.0101,6.8454,0;3.4076,6.6236,0;1.8128,7.9597,0;1.9256,8.5917,0;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;2.0931,7.176,0;

Duplicates CHEMBL110682_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110682_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110682_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110682_p7.sdf

Formula	C₂₀H₂₉N₆O₂
MW	385.49
InChIKey	ZMYHFZAJCCTFDP-DWODWDHUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	1.0249
PSA	88.32
MR	116.771
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.08114
PM7_Total_Energy_ev	-4549.89935
PM7_Electronic_Energy_ev	-37677.86891
PM7_Dipole_Debye	14.746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.233
PM7_LUMO_Energy_ev	-4.006
PM7_COSMO_Area_square_ang	413.16
PM7_COSMO_Volue_cubic_ang	467.99
PM7_Electron_Affinity_ev	4.006
PM7_Ionization_Energy_ev	11.233
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-7.6195
PM7_Electronigativity_ev	7.6195
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	8.033316763525667
OPENEYE_Name	1-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione
SMILES	c1cnc(nc1)N2CC[NH+](CC2)CCCCn3c4c(c(=O)[nH]c3=O)CCCC4
Canonical_SMILES	O=c1[nH]c(=O)n(c2c1CCCC2)CCCC[NH+]1CCN(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)/p+1/fC20H29N6O2/h23-24H/q+1
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)/p+1
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:57nCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:5.7994,11.1123,0;6.1467,10.1691,0;4.8135,11.2796,0;4.5187,9.5698,0;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;4.2219,7.8647,0;2.892,8.9788,0;3.5764,7.0943,0;2.2466,8.2083,0;2.5958,3.5123,0;2.5931,4.5123,0;2.5985,2.5123,0;2.5903,5.5123,0;5.508,9.3932,0;4.1715,10.513,0;3.4748,.0023,0;3.8765,8.8032,0;2.6012,1.5123,0;2.5856,7.2623,0;2.6037,-1.4989,0;4.3394,1.5082,0;6.1189,11.4969,0;6.6396,10.0855,0;4.6408,11.7488,0;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;4.6542,8.1159,0;4.5439,7.4823,0;2.4591,9.2289,0;3.0636,9.4485,0;4.0101,6.8454,0;3.4076,6.6236,0;1.8128,7.9597,0;1.9256,8.5917,0;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;2.0931,7.176,0;
Duplicates	CHEMBL110682_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110682_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110682_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110682_p7.sdf