CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110729 (11607)

Formula C₂₂H₂₇N₇O₄

MW 453.5

InChIKey SMFWZQOOMJDMDZ-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

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 1

XLogP3 0

XLogP -2.29

logP -0.3796

PSA 133.29

MR 128.15

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.23766

PM7_Total_Energy_ev -5551.69489

PM7_Electronic_Energy_ev -47084.80865

PM7_Dipole_Debye 6.8181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 459.1

PM7_COSMO_Volue_cubic_ang 527.18

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 2.556753477454503

OPENEYE_Name 3-(2,4-dioxo-8,9-dihydro-5~{H}-cyclohepta[d]pyrimidin-1-yl)-~{N}-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide

SMILES c1cnc(nc1)N2CCN(CC2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CC=CCC4

Canonical_SMILES O=C(CCn1c(=O)[nH]c(=O)c2c1CCC=CC2)NCC(=O)N1CCN(CC1)c1ncccn1

InChI 1/C22H27N7O4/c30-18(7-10-29-17-6-3-1-2-5-16(17)20(32)26-22(29)33)25-15-19(31)27-11-13-28(14-12-27)21-23-8-4-9-24-21/h1-2,4,8-9H,3,5-7,10-15H2,(H,25,30)(H,26,32,33)/f/h25-26H

InChI_3D 1S/C22H27N7O4/c30-18(7-10-29-17-6-3-1-2-5-16(17)20(32)26-22(29)33)25-15-19(31)27-11-13-28(14-12-27)21-23-8-4-9-24-21/h1-2,4,8-9H,3,5-7,10-15H2,(H,25,30)(H,26,32,33)

AuxInfo 1/1/N:6,5,14,1,13,15,21,2,3,22,18,19,16,17,20,7,8,12,11,9,4,10,23,24,29,25,28,26,27,33,32,30,31/E:(8,9)(11,12)(13,14)(23,24)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d7;s7;;;;s5s7;s6;s8s14;;;s16;s17;s11;s12;s21;s2d4;d3s4;s9s10;s4s16s17;s8s10s22;s11s18s19;s12s20;d9;d10;d11;d12;s1;s2;s3;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s29;/rC:-2.9763,10.265,0;-2.1066,10.7688,0;-2.9722,9.265,0;-1.2371,9.2676,0;.436,-.9143,0;;2.2192,-.5026,0;2.222,.5029,0;3.0837,-1.0052,0;3.9596,.4979,0;2.2328,7.2573,0;3.0951,4.756,0;1.4241,-1.1362,0;.4384,.9159,0;1.429,1.1418,0;.4936,9.2674,0;-.3761,7.7663,0;1.3633,8.7635,0;.4936,7.2625,0;2.2313,6.2573,0;3.0936,3.756,0;3.0921,2.756,0;-1.2327,10.2725,0;-2.1068,8.7638,0;3.9567,-.5076,0;-.3718,8.7663,0;3.0895,1.006,0;1.3676,7.7586,0;2.2298,5.2573,0;3.0794,-2.0052,0;4.8276,.9945,0;3.0996,7.756,0;3.9619,5.2547,0;-3.41,10.5138,0;-2.1087,11.2688,0;-3.4048,9.0144,0;.1242,-1.3052,0;-.5,.0004,0;1.8153,-1.4476,0;1.2082,-1.5872,0;-.0492,1.0264,0;.4381,1.4159,0;1.2129,1.5927,0;1.821,1.4522,0;.1721,9.6503,0;.8152,9.6502,0;-.5482,7.2969,0;-.8682,7.8548,0;1.5341,9.2335,0;1.8559,8.6779,0;.813,6.8777,0;.1709,6.8805,0;2.7313,6.2565,0;1.7313,6.258,0;3.5936,3.7552,0;2.5936,3.7567,0;3.5921,2.7552,0;2.5921,2.7567,0;4.3887,-.7594,0;1.7965,5.0079,0;

Duplicates CHEMBL110729

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110729.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110729.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110729.sdf

Formula	C₂₂H₂₇N₇O₄
MW	453.5
InChIKey	SMFWZQOOMJDMDZ-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	-2.29
logP	-0.3796
PSA	133.29
MR	128.15
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.23766
PM7_Total_Energy_ev	-5551.69489
PM7_Electronic_Energy_ev	-47084.80865
PM7_Dipole_Debye	6.8181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	459.1
PM7_COSMO_Volue_cubic_ang	527.18
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	2.556753477454503
OPENEYE_Name	3-(2,4-dioxo-8,9-dihydro-5~{H}-cyclohepta[d]pyrimidin-1-yl)-~{N}-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide
SMILES	c1cnc(nc1)N2CCN(CC2)C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CC=CCC4
Canonical_SMILES	O=C(CCn1c(=O)[nH]c(=O)c2c1CCC=CC2)NCC(=O)N1CCN(CC1)c1ncccn1
InChI	1/C22H27N7O4/c30-18(7-10-29-17-6-3-1-2-5-16(17)20(32)26-22(29)33)25-15-19(31)27-11-13-28(14-12-27)21-23-8-4-9-24-21/h1-2,4,8-9H,3,5-7,10-15H2,(H,25,30)(H,26,32,33)/f/h25-26H
InChI_3D	1S/C22H27N7O4/c30-18(7-10-29-17-6-3-1-2-5-16(17)20(32)26-22(29)33)25-15-19(31)27-11-13-28(14-12-27)21-23-8-4-9-24-21/h1-2,4,8-9H,3,5-7,10-15H2,(H,25,30)(H,26,32,33)
AuxInfo	1/1/N:6,5,14,1,13,15,21,2,3,22,18,19,16,17,20,7,8,12,11,9,4,10,23,24,29,25,28,26,27,33,32,30,31/E:(8,9)(11,12)(13,14)(23,24)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;;d7;s7;;;;s5s7;s6;s8s14;;;s16;s17;s11;s12;s21;s2d4;d3s4;s9s10;s4s16s17;s8s10s22;s11s18s19;s12s20;d9;d10;d11;d12;s1;s2;s3;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s29;/rC:-2.9763,10.265,0;-2.1066,10.7688,0;-2.9722,9.265,0;-1.2371,9.2676,0;.436,-.9143,0;;2.2192,-.5026,0;2.222,.5029,0;3.0837,-1.0052,0;3.9596,.4979,0;2.2328,7.2573,0;3.0951,4.756,0;1.4241,-1.1362,0;.4384,.9159,0;1.429,1.1418,0;.4936,9.2674,0;-.3761,7.7663,0;1.3633,8.7635,0;.4936,7.2625,0;2.2313,6.2573,0;3.0936,3.756,0;3.0921,2.756,0;-1.2327,10.2725,0;-2.1068,8.7638,0;3.9567,-.5076,0;-.3718,8.7663,0;3.0895,1.006,0;1.3676,7.7586,0;2.2298,5.2573,0;3.0794,-2.0052,0;4.8276,.9945,0;3.0996,7.756,0;3.9619,5.2547,0;-3.41,10.5138,0;-2.1087,11.2688,0;-3.4048,9.0144,0;.1242,-1.3052,0;-.5,.0004,0;1.8153,-1.4476,0;1.2082,-1.5872,0;-.0492,1.0264,0;.4381,1.4159,0;1.2129,1.5927,0;1.821,1.4522,0;.1721,9.6503,0;.8152,9.6502,0;-.5482,7.2969,0;-.8682,7.8548,0;1.5341,9.2335,0;1.8559,8.6779,0;.813,6.8777,0;.1709,6.8805,0;2.7313,6.2565,0;1.7313,6.258,0;3.5936,3.7552,0;2.5936,3.7567,0;3.5921,2.7552,0;2.5921,2.7567,0;4.3887,-.7594,0;1.7965,5.0079,0;
Duplicates	CHEMBL110729
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110729.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110729.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110729.sdf