CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112034_t0 (13154)

Formula C₂₉H₃₇N₇O₁₀

MW 643.65

InChIKey IBNZASFOCZSANB-GEKQGLAHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 17

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP -1.59

logP 0.5443

PSA 235.02

MR 163.814

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.04881

PM7_Total_Energy_ev -8319.32404

PM7_Electronic_Energy_ev -83610.97265

PM7_Dipole_Debye 15.13696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 599.61

PM7_COSMO_Volue_cubic_ang 753.72

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -4.4405

PM7_Electronigativity_ev 4.4405

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 2.4037596306229427

OPENEYE_Name 4-[carboxymethyl-[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-9~{H}-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES c1cc(ccc1c2nc3c([nH]2)n(c(=O)n(c3=O)CCC)CCC)OCC(=O)NCCNC(=O)CN(C(=O)CCC(=O)O)CC(=O)O

Canonical_SMILES CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)NCCNC(=O)CN(C(=O)CCC(=O)O)CC(=O)O

InChI 1/C29H37N7O10/c1-3-13-35-27-25(28(44)36(14-4-2)29(35)45)32-26(33-27)18-5-7-19(8-6-18)46-17-21(38)31-12-11-30-20(37)15-34(16-24(42)43)22(39)9-10-23(40)41/h5-8H,3-4,9-17H2,1-2H3,(H,30,37)(H,31,38)(H,32,33)(H,40,41)(H,42,43)/f/h30-31,33,40,42H

InChI_3D 1S/C29H37N7O10/c1-3-13-35-27-25(28(44)36(14-4-2)29(35)45)32-26(33-27)18-5-7-19(8-6-18)46-17-21(38)31-12-11-30-20(37)15-34(16-24(42)43)22(39)9-10-23(40)41/h5-8H,3-4,9-17H2,1-2H3,(H,30,37)(H,31,38)(H,32,33)(H,40,41)(H,42,43)

AuxInfo 1/1/N:17,18,24,25,1,2,3,4,19,22,28,29,26,27,20,23,21,5,6,13,14,12,15,16,7,9,8,10,11,34,35,30,31,36,32,33,40,41,39,42,44,43,45,37,38,46/E:(5,6)(7,8)(40,41)(42,43)/F:17,18,24,25,1,2,3,4,19,22,28,29,26,27,20,23,21,5,6,13,14,12,15,16,7,9,8,10,11,34,35,30,31,36,32,33,40,41,39,44,42,45,43,37,38,46/E:(5,6)(7,8)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;s7;;;;;;;;;s12;s13;s14;s15s19;s16;s17;s18;s24;s25;;s28;s7d9;s8s9;s8s11s26;s10s11s27;s13s28;s14s29;s12s20s23;d10;d11;d12;d13;d14;d15;d16;s15;s16;s6s21;s1;s2;s3;s4;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s34;s35;s44;s45;/rC:3.9152,-.1439,0;3.9154,-1.8789,0;4.9204,-.1439,0;4.9206,-1.8789,0;3.4178,-1.0114,0;5.4282,-1.0113,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;9.9277,6.7832,0;7.9278,5.051,0;7.4281,.7208,0;11.4279,4.1852,0;7.9276,8.5151,0;-.0017,-5.0116,0;-3.4704,.9845,0;10.4278,5.9172,0;8.4278,5.9171,0;6.9281,-.1452,0;10.9278,5.0512,0;8.4277,7.6491,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;7.9279,3.3189,0;7.428,2.4529,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;8.4279,4.185,0;6.928,1.5868,0;8.9277,6.7831,0;0,1,0;-1.7333,-2.0149,0;10.4277,7.6492,0;6.9278,5.0509,0;8.4281,.7209,0;10.9279,3.3191,0;8.4276,9.3812,0;12.4279,4.1852,0;6.9276,8.515,0;6.4282,-1.0113,0;3.6646,.2887,0;3.6647,-2.3116,0;5.1691,.2899,0;5.1693,-2.3126,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;10.8608,6.1672,0;9.9948,5.6671,0;7.9948,6.167,0;8.8608,5.6671,0;7.3612,-.3952,0;6.4951,.1048,0;10.4948,4.8011,0;11.3608,5.3012,0;8.8607,7.8991,0;7.9947,7.3991,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;7.4949,3.5689,0;8.361,3.069,0;7.861,2.2029,0;6.995,2.7029,0;1.9803,-2.3018,0;8.9279,4.185,0;6.428,1.5868,0;12.6779,3.7522,0;6.6776,8.948,0;

Duplicates CHEMBL112034_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112034_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112034_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112034_t0.sdf

Formula	C₂₉H₃₇N₇O₁₀
MW	643.65
InChIKey	IBNZASFOCZSANB-GEKQGLAHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	17
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	-1.59
logP	0.5443
PSA	235.02
MR	163.814
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.04881
PM7_Total_Energy_ev	-8319.32404
PM7_Electronic_Energy_ev	-83610.97265
PM7_Dipole_Debye	15.13696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	599.61
PM7_COSMO_Volue_cubic_ang	753.72
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-4.4405
PM7_Electronigativity_ev	4.4405
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	2.4037596306229427
OPENEYE_Name	4-[carboxymethyl-[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-9~{H}-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	c1cc(ccc1c2nc3c([nH]2)n(c(=O)n(c3=O)CCC)CCC)OCC(=O)NCCNC(=O)CN(C(=O)CCC(=O)O)CC(=O)O
Canonical_SMILES	CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)NCCNC(=O)CN(C(=O)CCC(=O)O)CC(=O)O
InChI	1/C29H37N7O10/c1-3-13-35-27-25(28(44)36(14-4-2)29(35)45)32-26(33-27)18-5-7-19(8-6-18)46-17-21(38)31-12-11-30-20(37)15-34(16-24(42)43)22(39)9-10-23(40)41/h5-8H,3-4,9-17H2,1-2H3,(H,30,37)(H,31,38)(H,32,33)(H,40,41)(H,42,43)/f/h30-31,33,40,42H
InChI_3D	1S/C29H37N7O10/c1-3-13-35-27-25(28(44)36(14-4-2)29(35)45)32-26(33-27)18-5-7-19(8-6-18)46-17-21(38)31-12-11-30-20(37)15-34(16-24(42)43)22(39)9-10-23(40)41/h5-8H,3-4,9-17H2,1-2H3,(H,30,37)(H,31,38)(H,32,33)(H,40,41)(H,42,43)
AuxInfo	1/1/N:17,18,24,25,1,2,3,4,19,22,28,29,26,27,20,23,21,5,6,13,14,12,15,16,7,9,8,10,11,34,35,30,31,36,32,33,40,41,39,42,44,43,45,37,38,46/E:(5,6)(7,8)(40,41)(42,43)/F:17,18,24,25,1,2,3,4,19,22,28,29,26,27,20,23,21,5,6,13,14,12,15,16,7,9,8,10,11,34,35,30,31,36,32,33,40,41,39,44,42,45,43,37,38,46/E:(5,6)(7,8)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;s7;;;;;;;;;s12;s13;s14;s15s19;s16;s17;s18;s24;s25;;s28;s7d9;s8s9;s8s11s26;s10s11s27;s13s28;s14s29;s12s20s23;d10;d11;d12;d13;d14;d15;d16;s15;s16;s6s21;s1;s2;s3;s4;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s34;s35;s44;s45;/rC:3.9152,-.1439,0;3.9154,-1.8789,0;4.9204,-.1439,0;4.9206,-1.8789,0;3.4178,-1.0114,0;5.4282,-1.0113,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;9.9277,6.7832,0;7.9278,5.051,0;7.4281,.7208,0;11.4279,4.1852,0;7.9276,8.5151,0;-.0017,-5.0116,0;-3.4704,.9845,0;10.4278,5.9172,0;8.4278,5.9171,0;6.9281,-.1452,0;10.9278,5.0512,0;8.4277,7.6491,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;7.9279,3.3189,0;7.428,2.4529,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;8.4279,4.185,0;6.928,1.5868,0;8.9277,6.7831,0;0,1,0;-1.7333,-2.0149,0;10.4277,7.6492,0;6.9278,5.0509,0;8.4281,.7209,0;10.9279,3.3191,0;8.4276,9.3812,0;12.4279,4.1852,0;6.9276,8.515,0;6.4282,-1.0113,0;3.6646,.2887,0;3.6647,-2.3116,0;5.1691,.2899,0;5.1693,-2.3126,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;10.8608,6.1672,0;9.9948,5.6671,0;7.9948,6.167,0;8.8608,5.6671,0;7.3612,-.3952,0;6.4951,.1048,0;10.4948,4.8011,0;11.3608,5.3012,0;8.8607,7.8991,0;7.9947,7.3991,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;7.4949,3.5689,0;8.361,3.069,0;7.861,2.2029,0;6.995,2.7029,0;1.9803,-2.3018,0;8.9279,4.185,0;6.428,1.5868,0;12.6779,3.7522,0;6.6776,8.948,0;
Duplicates	CHEMBL112034_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112034_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112034_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112034_t0.sdf