CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110303_s0_p0_t0 (11134)

Formula C₂₇H₃₂N₄O₇

MW 524.57

InChIKey ORRSPTDFFKAGTJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 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 3.36

logP 5.2251

PSA 137.84

MR 147.818

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.15167

PM7_Total_Energy_ev -6557.66787

PM7_Electronic_Energy_ev -68200.67588

PM7_Dipole_Debye 3.21726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 453.4

PM7_COSMO_Volue_cubic_ang 647.65

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 3.049430731548008

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

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

Canonical_SMILES CN(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)/f/h28H

InChI_3D 1S/C27H33N4O7/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)(H,35,36)/t18-,24-/m1/s1

AuxInfo 1/1/N:20,21,22,19,23,1,2,3,4,6,7,5,8,9,25,24,26,27,14,11,10,12,13,18,16,15,17,28,30,29,31,34,33,35,32,36,37,38/E:(1,2)(7,8)(10,11)(35,36)/F:m/E:m/CRV:31.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;d13;;s13;;s10s13;s14;;;;;s11;;s20s21;s22s25;s14s15;s15s17s18;s23s24s25;s12;s31;d15;d16;d17;d31;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;/rC:.0007,5.0076,0;-.0036,4.0076,0;.866,5.5089,0;3.1402,-1.8568,0;2.4947,-1.0929,0;.8662,3.5038,0;1.7358,5.0051,0;2.7969,-2.8015,0;1.1662,-2.209,0;1.5095,-1.2642,0;1.7403,4,0;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;5.1172,.6203,0;4.9867,3.1205,0;3.2547,3.1229,0;4.1186,1.6217,0;-1.7293,-2.0024,0;4.1172,.6217,0;.8674,1.5126,0;1.7348,0,0;4.12,2.6217,0;1.4666,-3.9223,0;2.1098,-4.688,0;2.6023,1.5026,0;-1.732,-.0024,0;3.2477,-1.8771,0;.4819,-4.0965,0;-.864,-1.5012,0;4.1158,-.3783,0;-.432,5.2582,0;-.4373,3.7588,0;.8659,6.0089,0;3.6324,-1.769,0;2.6655,-.623,0;.864,3.0038,0;2.1684,5.2558,0;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;5.1179,1.1203,0;5.1165,.1203,0;5.6172,.6196,0;5.2361,2.6871,0;4.7373,3.5539,0;5.4201,3.3699,0;3.0041,2.6902,0;3.5053,3.5556,0;4.6186,1.621,0;3.6186,1.6224,0;-2.162,-2.253,0;3.6172,.6224,0;.8674,2.0126,0;

Duplicates CHEMBL110303_s0_p0_t0;CHEMBL541723_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110303_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110303_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110303_s0_p0_t0.sdf

Formula	C₂₇H₃₂N₄O₇
MW	524.57
InChIKey	ORRSPTDFFKAGTJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	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	3.36
logP	5.2251
PSA	137.84
MR	147.818
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.15167
PM7_Total_Energy_ev	-6557.66787
PM7_Electronic_Energy_ev	-68200.67588
PM7_Dipole_Debye	3.21726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	453.4
PM7_COSMO_Volue_cubic_ang	647.65
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	3.049430731548008
OPENEYE_Name	~{O}3-[(1~{R})-2-[benzyl(methyl)amino]-1-methyl-ethyl] ~{O}5-isopropyl (4~{R})-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILES	c1ccc(cc1)CN(C)CC(C)OC(=O)N2C(=O)NC(=C(C2c3cccc(c3)[N+](=O)[O-])C(=O)OC(C)C)C
Canonical_SMILES	CN(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)/f/h28H
InChI_3D	1S/C27H33N4O7/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)(H,35,36)/t18-,24-/m1/s1
AuxInfo	1/1/N:20,21,22,19,23,1,2,3,4,6,7,5,8,9,25,24,26,27,14,11,10,12,13,18,16,15,17,28,30,29,31,34,33,35,32,36,37,38/E:(1,2)(7,8)(10,11)(35,36)/F:m/E:m/CRV:31.5/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;d13;;s13;;s10s13;s14;;;;;s11;;s20s21;s22s25;s14s15;s15s17s18;s23s24s25;s12;s31;d15;d16;d17;d31;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;/rC:.0007,5.0076,0;-.0036,4.0076,0;.866,5.5089,0;3.1402,-1.8568,0;2.4947,-1.0929,0;.8662,3.5038,0;1.7358,5.0051,0;2.7969,-2.8015,0;1.1662,-2.209,0;1.5095,-1.2642,0;1.7403,4,0;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;5.1172,.6203,0;4.9867,3.1205,0;3.2547,3.1229,0;4.1186,1.6217,0;-1.7293,-2.0024,0;4.1172,.6217,0;.8674,1.5126,0;1.7348,0,0;4.12,2.6217,0;1.4666,-3.9223,0;2.1098,-4.688,0;2.6023,1.5026,0;-1.732,-.0024,0;3.2477,-1.8771,0;.4819,-4.0965,0;-.864,-1.5012,0;4.1158,-.3783,0;-.432,5.2582,0;-.4373,3.7588,0;.8659,6.0089,0;3.6324,-1.769,0;2.6655,-.623,0;.864,3.0038,0;2.1684,5.2558,0;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;5.1179,1.1203,0;5.1165,.1203,0;5.6172,.6196,0;5.2361,2.6871,0;4.7373,3.5539,0;5.4201,3.3699,0;3.0041,2.6902,0;3.5053,3.5556,0;4.6186,1.621,0;3.6186,1.6224,0;-2.162,-2.253,0;3.6172,.6224,0;.8674,2.0126,0;
Duplicates	CHEMBL110303_s0_p0_t0;CHEMBL541723_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110303_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110303_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110303_s0_p0_t0.sdf