CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110206_s0_p0_t1 (11023)

Formula C₂₈H₃₃N₄O₇

MW 537.59

InChIKey DYPZUUPZRIXBQY-ULSXDBCRNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 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 5

logP 5.6299

PSA 135.2

MR 156.969

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.4366

PM7_Total_Energy_ev -6687.8509

PM7_Electronic_Energy_ev -66623.51194

PM7_Dipole_Debye 22.16883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.458

PM7_LUMO_Energy_ev -3.883

PM7_COSMO_Area_square_ang 516.01

PM7_COSMO_Volue_cubic_ang 635.16

PM7_Electron_Affinity_ev 3.883

PM7_Ionization_Energy_ev 11.458

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -7.6705

PM7_Electronigativity_ev 7.6705

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 7.76720399339934

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

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)OC(=O)N3C(=O)NC(=C(C3c4ccccc4N(=O)=O)C(=O)OC(C)C)C

Canonical_SMILES CC(OC(=O)C1=C(C)NC(=O)N([C@@H]1c1ccccc1N(=O)=O)C(=O)O[C@@H]1CC[N@H+](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)/p+1/fC28H33N4O7/h29-30H/q+1

InChI_3D 1S/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)/p+1/t25-/m1/s1

AuxInfo 1/1/N:25,26,24,1,3,4,2,5,7,8,6,9,18,19,20,21,27,28,14,11,23,10,12,13,22,16,15,17,29,32,30,31,34,33,35,36,37,38,39/E:(1,2)(5,6)(9,10)(13,14)(15,16)(36,37)/F:m/E:m/CRV:32.5/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;;;;s18;s19;s10s13;s18s19;s14;;;s11;s25s26;s14s15;s15s17s22;s12;s20s21s27;d15;d16;d17;d31;d31;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;s32;/rC:10.8551,-4.8077,0;3.1412,-1.8543,0;10.8623,-3.8077,0;9.9883,-5.3065,0;2.8038,-2.7957,0;2.4991,-1.0877,0;9.9939,-3.3014,0;9.12,-4.8002,0;1.8142,-2.9723,0;1.5095,-1.2642,0;9.1184,-3.795,0;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;8.2545,-3.2913,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;.1776,-2.3831,0;6.7428,-2.4097,0;2.6023,1.5026,0;-1.732,-.0024,0;4.1158,-.3783,0;-.1625,-3.3235,0;-.4667,-1.6183,0;-.864,-1.5012,0;3.2477,-1.8771,0;11.287,-5.0596,0;3.6334,-1.7665,0;11.2967,-3.5602,0;9.9869,-5.8065,0;3.1265,-3.1776,0;2.6698,-.6177,0;9.9976,-2.8014,0;8.6866,-5.0496,0;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;8.5064,-2.8593,0;8.0026,-3.7232,0;-2.162,-2.253,0;.8674,2.0126,0;7.0643,-2.0268,0;

Duplicates CHEMBL110206_s0_p0_t1;CHEMBL110206_s0_p7_t0;CHEMBL110206_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110206_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110206_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110206_s0_p0_t1.sdf

Formula	C₂₈H₃₃N₄O₇
MW	537.59
InChIKey	DYPZUUPZRIXBQY-ULSXDBCRNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	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	5
logP	5.6299
PSA	135.2
MR	156.969
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.4366
PM7_Total_Energy_ev	-6687.8509
PM7_Electronic_Energy_ev	-66623.51194
PM7_Dipole_Debye	22.16883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.458
PM7_LUMO_Energy_ev	-3.883
PM7_COSMO_Area_square_ang	516.01
PM7_COSMO_Volue_cubic_ang	635.16
PM7_Electron_Affinity_ev	3.883
PM7_Ionization_Energy_ev	11.458
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-7.6705
PM7_Electronigativity_ev	7.6705
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	7.76720399339934
OPENEYE_Name	~{O}3-(1-benzylpiperidin-1-ium-4-yl) ~{O}5-isopropyl (4~{R})-6-methyl-4-(2-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)OC(=O)N3C(=O)NC(=C(C3c4ccccc4N(=O)=O)C(=O)OC(C)C)C
Canonical_SMILES	CC(OC(=O)C1=C(C)NC(=O)N([C@@H]1c1ccccc1N(=O)=O)C(=O)O[C@@H]1CC[N@H+](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)/p+1/fC28H33N4O7/h29-30H/q+1
InChI_3D	1S/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)/p+1/t25-/m1/s1
AuxInfo	1/1/N:25,26,24,1,3,4,2,5,7,8,6,9,18,19,20,21,27,28,14,11,23,10,12,13,22,16,15,17,29,32,30,31,34,33,35,36,37,38,39/E:(1,2)(5,6)(9,10)(13,14)(15,16)(36,37)/F:m/E:m/CRV:32.5/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;;;;s18;s19;s10s13;s18s19;s14;;;s11;s25s26;s14s15;s15s17s22;s12;s20s21s27;d15;d16;d17;d31;d31;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;s32;/rC:10.8551,-4.8077,0;3.1412,-1.8543,0;10.8623,-3.8077,0;9.9883,-5.3065,0;2.8038,-2.7957,0;2.4991,-1.0877,0;9.9939,-3.3014,0;9.12,-4.8002,0;1.8142,-2.9723,0;1.5095,-1.2642,0;9.1184,-3.795,0;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;8.2545,-3.2913,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;.1776,-2.3831,0;6.7428,-2.4097,0;2.6023,1.5026,0;-1.732,-.0024,0;4.1158,-.3783,0;-.1625,-3.3235,0;-.4667,-1.6183,0;-.864,-1.5012,0;3.2477,-1.8771,0;11.287,-5.0596,0;3.6334,-1.7665,0;11.2967,-3.5602,0;9.9869,-5.8065,0;3.1265,-3.1776,0;2.6698,-.6177,0;9.9976,-2.8014,0;8.6866,-5.0496,0;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;8.5064,-2.8593,0;8.0026,-3.7232,0;-2.162,-2.253,0;.8674,2.0126,0;7.0643,-2.0268,0;
Duplicates	CHEMBL110206_s0_p0_t1;CHEMBL110206_s0_p7_t0;CHEMBL110206_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110206_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110206_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110206_s0_p0_t1.sdf