CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110206_s0_p0_t0 (11022)

Formula C₂₈H₃₂N₄O₇

MW 536.58

InChIKey DYPZUUPZRIXBQY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.38

logP 5.3071

PSA 137.84

MR 154.426

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.52522

PM7_Total_Energy_ev -6680.35551

PM7_Electronic_Energy_ev -65997.12389

PM7_Dipole_Debye 5.62828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 508.87

PM7_COSMO_Volue_cubic_ang 633.95

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.078672263522174

OPENEYE_Name ~{O}3-(1-benzyl-4-piperidyl) ~{O}5-isopropyl (4~{R})-6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate

SMILES c1ccc(cc1)CN2CCC(CC2)OC(=O)N3C(=O)NC(=C(C3c4ccccc4[N+](=O)[O-])C(=O)OC(C)C)C

Canonical_SMILES CC(OC(=O)C1=C(C)NC(=O)N([C@@H]1c1ccccc1[N](=O)O)C(=O)OC1CCN(CC1)Cc1ccccc1)C

InChI 1/C28H32N4O7/c1-18(2)38-26(33)24-19(3)29-27(34)31(25(24)22-11-7-8-12-23(22)32(36)37)28(35)39-21-13-15-30(16-14-21)17-20-9-5-4-6-10-20/h4-12,18,21,25H,13-17H2,1-3H3,(H,29,34)/f/h29H

InChI_3D 1S/C28H33N4O7/c1-18(2)38-26(33)24-19(3)29-27(34)31(25(24)22-11-7-8-12-23(22)32(36)37)28(35)39-21-13-15-30(16-14-21)17-20-9-5-4-6-10-20/h4-12,18,21,25H,13-17H2,1-3H3,(H,29,34)(H,36,37)/t25-/m1/s1

AuxInfo 1/1/N:25,26,24,1,3,4,2,5,7,8,6,9,18,19,20,21,27,28,14,11,23,10,12,13,22,16,15,17,29,31,30,32,35,34,36,33,37,38,39/E:(1,2)(5,6)(9,10)(13,14)(15,16)(36,37)/F:m/E:m/CRV:32.5/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;;;;s18;s19;s10s13;s18s19;s14;;;s11;s25s26;s14s15;s15s17s22;s20s21s27;s12;s32;d15;d16;d17;d32;s16s28;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;/rC:10.6939,-1.7226,0;3.1412,-1.8543,0;10.0551,-.9532,0;10.3523,-2.6625,0;2.8038,-2.7957,0;2.4991,-1.0877,0;9.0647,-1.1254,0;9.362,-2.8348,0;1.8142,-2.9723,0;1.5095,-1.2642,0;8.7132,-2.0671,0;1.162,-2.2074,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;3.2491,-.8771,0;5.4009,-3.5236,0;5.1036,-1.8143,0;6.3912,-3.3514,0;6.0939,-1.6421,0;.8674,-.4976,0;4.7621,-2.7542,0;-.8675,1.5026,0;-2.2305,-1.1371,0;-1.2281,-2.8677,0;7.728,-2.2384,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;6.7428,-2.4097,0;.1776,-2.3831,0;-.1625,-3.3235,0;2.6023,1.5026,0;-1.732,-.0024,0;4.1158,-.3783,0;-.4667,-1.6183,0;-.864,-1.5012,0;3.2477,-1.8771,0;11.1865,-1.637,0;3.6334,-1.7665,0;10.2279,-.484,0;10.6734,-3.0459,0;3.1265,-3.1776,0;2.6698,-.6177,0;8.7454,-.7407,0;9.1913,-3.3047,0;1.6456,-3.443,0;4.9668,-3.7718,0;5.5703,-3.994,0;5.1043,-1.3143,0;4.6112,-1.7273,0;6.389,-3.8514,0;6.883,-3.4413,0;6.5265,-1.3914,0;5.9231,-1.1721,0;.5464,-.8809,0;4.4394,-3.1361,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-2.6631,-1.3877,0;-1.7978,-.8865,0;-2.4811,-.7044,0;-.7954,-2.6171,0;-1.6608,-3.1183,0;-.9775,-3.3004,0;7.6423,-1.7458,0;7.8136,-2.731,0;-2.162,-2.253,0;.8674,2.0126,0;

Duplicates CHEMBL110206_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110206_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110206_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110206_s0_p0_t0.sdf

Formula	C₂₈H₃₂N₄O₇
MW	536.58
InChIKey	DYPZUUPZRIXBQY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.38
logP	5.3071
PSA	137.84
MR	154.426
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.52522
PM7_Total_Energy_ev	-6680.35551
PM7_Electronic_Energy_ev	-65997.12389
PM7_Dipole_Debye	5.62828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	508.87
PM7_COSMO_Volue_cubic_ang	633.95
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.078672263522174
OPENEYE_Name	~{O}3-(1-benzyl-4-piperidyl) ~{O}5-isopropyl (4~{R})-6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILES	c1ccc(cc1)CN2CCC(CC2)OC(=O)N3C(=O)NC(=C(C3c4ccccc4[N+](=O)[O-])C(=O)OC(C)C)C
Canonical_SMILES	CC(OC(=O)C1=C(C)NC(=O)N([C@@H]1c1ccccc1[N](=O)O)C(=O)OC1CCN(CC1)Cc1ccccc1)C
InChI	1/C28H32N4O7/c1-18(2)38-26(33)24-19(3)29-27(34)31(25(24)22-11-7-8-12-23(22)32(36)37)28(35)39-21-13-15-30(16-14-21)17-20-9-5-4-6-10-20/h4-12,18,21,25H,13-17H2,1-3H3,(H,29,34)/f/h29H
InChI_3D	1S/C28H33N4O7/c1-18(2)38-26(33)24-19(3)29-27(34)31(25(24)22-11-7-8-12-23(22)32(36)37)28(35)39-21-13-15-30(16-14-21)17-20-9-5-4-6-10-20/h4-12,18,21,25H,13-17H2,1-3H3,(H,29,34)(H,36,37)/t25-/m1/s1
AuxInfo	1/1/N:25,26,24,1,3,4,2,5,7,8,6,9,18,19,20,21,27,28,14,11,23,10,12,13,22,16,15,17,29,31,30,32,35,34,36,33,37,38,39/E:(1,2)(5,6)(9,10)(13,14)(15,16)(36,37)/F:m/E:m/CRV:32.5/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;;;;s18;s19;s10s13;s18s19;s14;;;s11;s25s26;s14s15;s15s17s22;s20s21s27;s12;s32;d15;d16;d17;d32;s16s28;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;/rC:10.6939,-1.7226,0;3.1412,-1.8543,0;10.0551,-.9532,0;10.3523,-2.6625,0;2.8038,-2.7957,0;2.4991,-1.0877,0;9.0647,-1.1254,0;9.362,-2.8348,0;1.8142,-2.9723,0;1.5095,-1.2642,0;8.7132,-2.0671,0;1.162,-2.2074,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;3.2491,-.8771,0;5.4009,-3.5236,0;5.1036,-1.8143,0;6.3912,-3.3514,0;6.0939,-1.6421,0;.8674,-.4976,0;4.7621,-2.7542,0;-.8675,1.5026,0;-2.2305,-1.1371,0;-1.2281,-2.8677,0;7.728,-2.2384,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;6.7428,-2.4097,0;.1776,-2.3831,0;-.1625,-3.3235,0;2.6023,1.5026,0;-1.732,-.0024,0;4.1158,-.3783,0;-.4667,-1.6183,0;-.864,-1.5012,0;3.2477,-1.8771,0;11.1865,-1.637,0;3.6334,-1.7665,0;10.2279,-.484,0;10.6734,-3.0459,0;3.1265,-3.1776,0;2.6698,-.6177,0;8.7454,-.7407,0;9.1913,-3.3047,0;1.6456,-3.443,0;4.9668,-3.7718,0;5.5703,-3.994,0;5.1043,-1.3143,0;4.6112,-1.7273,0;6.389,-3.8514,0;6.883,-3.4413,0;6.5265,-1.3914,0;5.9231,-1.1721,0;.5464,-.8809,0;4.4394,-3.1361,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-2.6631,-1.3877,0;-1.7978,-.8865,0;-2.4811,-.7044,0;-.7954,-2.6171,0;-1.6608,-3.1183,0;-.9775,-3.3004,0;7.6423,-1.7458,0;7.8136,-2.731,0;-2.162,-2.253,0;.8674,2.0126,0;
Duplicates	CHEMBL110206_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110206_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110206_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110206_s0_p0_t0.sdf