CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110303_s0_p0_t1 (11135)

Formula C₂₇H₃₃N₄O₇

MW 525.58

InChIKey ORRSPTDFFKAGTJ-HZWDUAJNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.97

logP 3.9166

PSA 135.2

MR 150.656

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.51929

PM7_Total_Energy_ev -6565.58401

PM7_Electronic_Energy_ev -66806.9709

PM7_Dipole_Debye 9.68004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.278

PM7_LUMO_Energy_ev -3.43

PM7_COSMO_Area_square_ang 493.54

PM7_COSMO_Volue_cubic_ang 635.69

PM7_Electron_Affinity_ev 3.43

PM7_Ionization_Energy_ev 12.278

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -7.854

PM7_Electronigativity_ev 7.854

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 6.971667721518988

OPENEYE_Name (~{R})-benzyl-[(2~{R})-2-[(4~{R})-5-isopropoxycarbonyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3-carbonyl]oxypropyl]-methyl-ammonium

SMILES c1ccc(cc1)C[NH+](C)CC(C)OC(=O)N2C(=O)NC(=C(C2c3cccc(c3)N(=O)=O)C(=O)OC(C)C)C

Canonical_SMILES C[N@H+](Cc1ccccc1)C[C@H](OC(=O)N1C(=O)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OC(C)C)C)C

InChI 1/C27H32N4O7/c1-17(2)37-25(32)23-19(4)28-26(33)30(24(23)21-12-9-13-22(14-21)31(35)36)27(34)38-18(3)15-29(5)16-20-10-7-6-8-11-20/h6-14,17-18,24H,15-16H2,1-5H3,(H,28,33)/p+1/fC27H33N4O7/h28-29H/q+1

InChI_3D 1S/C27H32N4O7/c1-17(2)37-25(32)23-19(4)28-26(33)30(24(23)21-12-9-13-22(14-21)31(35)36)27(34)38-18(3)15-29(5)16-20-10-7-6-8-11-20/h6-14,17-18,24H,15-16H2,1-5H3,(H,28,33)/p+1/t18-,24-/m1/s1

AuxInfo 1/1/N:20,21,22,19,23,1,2,3,4,6,7,5,8,9,25,24,26,27,14,11,10,12,13,18,16,15,17,28,31,29,30,33,32,34,35,36,37,38/E:(1,2)(7,8)(10,11)(35,36)/F:m/E:m/CRV:31.5/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;d13;;s13;;s10s13;s14;;;;;s11;;s20s21;s22s25;s14s15;s15s17s18;s12;s23s24s25;d15;d16;d17;d30;d30;s16s26;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;/rC:10.1276,.6134,0;9.6289,-.2534,0;9.6313,1.4816,0;3.1402,-1.8568,0;2.4947,-1.0929,0;8.6237,-.252,0;8.6261,1.483,0;2.7969,-2.8015,0;1.1662,-2.209,0;1.5095,-1.2642,0;8.1172,.6162,0;1.8081,-2.9824,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;3.2491,-.8771,0;.8674,-.4976,0;-.8675,1.5026,0;-2.2305,-1.1371,0;-1.2281,-2.8677,0;4.1186,1.6217,0;6.1186,1.6189,0;7.1172,.6176,0;5.1172,.6203,0;-1.7293,-2.0024,0;4.1172,.6217,0;.8674,1.5126,0;1.7348,0,0;1.4666,-3.9223,0;6.1172,.6189,0;2.6023,1.5026,0;-1.732,-.0024,0;3.2477,-1.8771,0;2.1098,-4.688,0;.4819,-4.0965,0;-.864,-1.5012,0;4.1158,-.3783,0;10.6276,.6127,0;9.879,-.6864,0;9.8826,1.9139,0;3.6324,-1.769,0;2.6655,-.623,0;8.3744,-.6854,0;8.378,1.9171,0;3.1196,-3.1834,0;.6736,-2.2946,0;.5464,-.8809,0;-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;3.6186,1.6224,0;4.6186,1.621,0;4.1193,2.1217,0;5.6186,1.6196,0;6.6186,1.6182,0;6.1193,2.1189,0;7.1165,.1176,0;7.1179,1.1176,0;5.1165,.1203,0;5.1179,1.1203,0;-2.162,-2.253,0;3.6172,.6224,0;.8674,2.0126,0;6.1165,.1189,0;

Duplicates CHEMBL110303_s0_p0_t1;CHEMBL110303_s0_p7_t0;CHEMBL110303_s0_p7_t1;CHEMBL541723_s0_p0_t1;CHEMBL541723_s0_p7_t0;CHEMBL541723_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110303_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110303_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110303_s0_p0_t1.sdf

Formula	C₂₇H₃₃N₄O₇
MW	525.58
InChIKey	ORRSPTDFFKAGTJ-HZWDUAJNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.97
logP	3.9166
PSA	135.2
MR	150.656
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.51929
PM7_Total_Energy_ev	-6565.58401
PM7_Electronic_Energy_ev	-66806.9709
PM7_Dipole_Debye	9.68004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.278
PM7_LUMO_Energy_ev	-3.43
PM7_COSMO_Area_square_ang	493.54
PM7_COSMO_Volue_cubic_ang	635.69
PM7_Electron_Affinity_ev	3.43
PM7_Ionization_Energy_ev	12.278
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-7.854
PM7_Electronigativity_ev	7.854
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	6.971667721518988
OPENEYE_Name	(~{R})-benzyl-[(2~{R})-2-[(4~{R})-5-isopropoxycarbonyl-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3-carbonyl]oxypropyl]-methyl-ammonium
SMILES	c1ccc(cc1)C[NH+](C)CC(C)OC(=O)N2C(=O)NC(=C(C2c3cccc(c3)N(=O)=O)C(=O)OC(C)C)C
Canonical_SMILES	C[N@H+](Cc1ccccc1)C[C@H](OC(=O)N1C(=O)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OC(C)C)C)C
InChI	1/C27H32N4O7/c1-17(2)37-25(32)23-19(4)28-26(33)30(24(23)21-12-9-13-22(14-21)31(35)36)27(34)38-18(3)15-29(5)16-20-10-7-6-8-11-20/h6-14,17-18,24H,15-16H2,1-5H3,(H,28,33)/p+1/fC27H33N4O7/h28-29H/q+1
InChI_3D	1S/C27H32N4O7/c1-17(2)37-25(32)23-19(4)28-26(33)30(24(23)21-12-9-13-22(14-21)31(35)36)27(34)38-18(3)15-29(5)16-20-10-7-6-8-11-20/h6-14,17-18,24H,15-16H2,1-5H3,(H,28,33)/p+1/t18-,24-/m1/s1
AuxInfo	1/1/N:20,21,22,19,23,1,2,3,4,6,7,5,8,9,25,24,26,27,14,11,10,12,13,18,16,15,17,28,31,29,30,33,32,34,35,36,37,38/E:(1,2)(7,8)(10,11)(35,36)/F:m/E:m/CRV:31.5/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;d13;;s13;;s10s13;s14;;;;;s11;;s20s21;s22s25;s14s15;s15s17s18;s12;s23s24s25;d15;d16;d17;d30;d30;s16s26;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;/rC:10.1276,.6134,0;9.6289,-.2534,0;9.6313,1.4816,0;3.1402,-1.8568,0;2.4947,-1.0929,0;8.6237,-.252,0;8.6261,1.483,0;2.7969,-2.8015,0;1.1662,-2.209,0;1.5095,-1.2642,0;8.1172,.6162,0;1.8081,-2.9824,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;3.2491,-.8771,0;.8674,-.4976,0;-.8675,1.5026,0;-2.2305,-1.1371,0;-1.2281,-2.8677,0;4.1186,1.6217,0;6.1186,1.6189,0;7.1172,.6176,0;5.1172,.6203,0;-1.7293,-2.0024,0;4.1172,.6217,0;.8674,1.5126,0;1.7348,0,0;1.4666,-3.9223,0;6.1172,.6189,0;2.6023,1.5026,0;-1.732,-.0024,0;3.2477,-1.8771,0;2.1098,-4.688,0;.4819,-4.0965,0;-.864,-1.5012,0;4.1158,-.3783,0;10.6276,.6127,0;9.879,-.6864,0;9.8826,1.9139,0;3.6324,-1.769,0;2.6655,-.623,0;8.3744,-.6854,0;8.378,1.9171,0;3.1196,-3.1834,0;.6736,-2.2946,0;.5464,-.8809,0;-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;3.6186,1.6224,0;4.6186,1.621,0;4.1193,2.1217,0;5.6186,1.6196,0;6.6186,1.6182,0;6.1193,2.1189,0;7.1165,.1176,0;7.1179,1.1176,0;5.1165,.1203,0;5.1179,1.1203,0;-2.162,-2.253,0;3.6172,.6224,0;.8674,2.0126,0;6.1165,.1189,0;
Duplicates	CHEMBL110303_s0_p0_t1;CHEMBL110303_s0_p7_t0;CHEMBL110303_s0_p7_t1;CHEMBL541723_s0_p0_t1;CHEMBL541723_s0_p7_t0;CHEMBL541723_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110303_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110303_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110303_s0_p0_t1.sdf