CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108296 (8856)

Formula C₃₅H₄₂N₂O₉

MW 634.72

InChIKey CPWNXRJSIHKXDW-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.93

logP 5.3007

PSA 133.72

MR 174.59

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.84194

PM7_Total_Energy_ev -7895.16148

PM7_Electronic_Energy_ev -88963.51653

PM7_Dipole_Debye 4.12305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 578.66

PM7_COSMO_Volue_cubic_ang 788.59

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.606419885084706

OPENEYE_Name 2-[3-[(1~{R})-3-(3-pyridyl)-1-[(2~{S})-1-[(2~{S})-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxy-propyl]phenoxy]acetic acid

SMILES c1cc(cc(c1)OCC(=O)O)C(CCc2cccnc2)OC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC)CC

Canonical_SMILES CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1cccc(c1)OCC(=O)O)CCc1cccnc1)c1cc(OC)c(c(c1)OC)OC

InChI 1/C35H42N2O9/c1-5-27(25-19-30(42-2)33(44-4)31(20-25)43-3)34(40)37-17-7-6-13-28(37)35(41)46-29(15-14-23-10-9-16-36-21-23)24-11-8-12-26(18-24)45-22-32(38)39/h8-12,16,18-21,27-29H,5-7,13-15,17,22H2,1-4H3,(H,38,39)/f/h38H

InChI_3D 1S/C35H42N2O9/c1-5-27(25-19-30(42-2)33(44-4)31(20-25)43-3)34(40)37-17-7-6-13-28(37)35(41)46-29(15-14-23-10-9-16-36-21-23)24-11-8-12-26(18-24)45-22-32(38)39/h8-12,16,18-21,27-29H,5-7,13-15,17,22H2,1-4H3,(H,38,39)/t27-,28-,29+/m0/s1

AuxInfo 1/1/N:26,27,28,29,32,21,22,1,2,4,3,5,23,30,33,9,24,6,7,8,10,31,12,11,13,14,34,25,35,15,16,20,17,19,18,36,37,40,41,39,38,42,43,44,45,46/E:(2,3)(19,20)(30,31)(38,39)(42,43)/F:26,27,28,29,32,21,22,1,2,4,3,5,23,30,33,9,24,6,7,8,10,31,12,11,13,14,34,25,35,15,16,20,17,19,18,36,37,41,40,39,38,42,43,44,45,46/E:(2,3)(19,20)(30,31)(42,43)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2;;s3d6;s4d10;d7s8;d5s6;s7;d8;d15s16;;;;;s21;s21;s22;s18s23;;;;;s12;s20;s26;s30;s13s19s32;s11s33;d9s10;s19s24s25;d18;d19;d20;s20;s15s27;s16s28;s17s29;s14s31;s18s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s41;/rC:2.5862,-4.2555,0;-.8675,.4975,0;3.0837,-3.388,0;;1.581,-4.2555,0;1.581,-2.5205,0;6.9697,-.4168,0;5.2612,-.7189,0;-.8675,1.5027,0;.8675,1.5027,0;2.5862,-2.5205,0;.8675,.4975,0;6.0288,-.0779,0;1.0733,-3.388,0;7.1448,-1.4066,0;5.4363,-1.7088,0;6.3789,-2.0576,0;3.4659,.7258,0;5.6805,1.8915,0;-.9267,-5.1201,0;2.8511,2.9196,0;3.615,3.5651,0;3.0224,1.9344,0;4.5597,3.2218,0;3.9672,1.5911,0;7.8241,1.2551,0;8.8494,-1.0999,0;4.8399,-3.3349,0;7.493,-3.3839,0;1.7328,-.0038,0;-.4267,-4.2541,0;6.8394,1.0809,0;2.5981,-.505,0;5.8546,.9068,0;3.4634,-1.0063,0;0,2.0104,0;4.7406,2.233,0;2.4659,.7272,0;6.4462,2.5347,0;-1.9267,-5.1201,0;-.4267,-5.9861,0;8.0856,-1.7454,0;4.6687,-2.3497,0;6.5531,-3.0423,0;.0733,-3.388,0;3.9647,-.141,0;2.8368,-4.6882,0;-1.3001,.2469,0;3.5837,-3.388,0;0,-.5,0;1.3323,-4.6893,0;1.3323,-2.0868,0;7.3521,-.0946,0;4.7915,-.5475,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3812,2.7488,0;2.6005,3.3523,0;3.2312,3.8855,0;3.8643,3.9984,0;2.9354,1.442,0;2.5224,1.9351,0;4.6453,3.7144,0;5.0597,3.224,0;4.3491,1.2684,0;7.737,1.7474,0;7.9112,.7627,0;8.3164,1.3422,0;9.1722,-1.4818,0;8.5267,-.718,0;9.2313,-.7772,0;4.3473,-3.4205,0;5.3325,-3.2493,0;4.9255,-3.8275,0;7.3222,-3.8538,0;7.6637,-2.9139,0;7.9629,-3.5546,0;1.4822,-.4364,0;1.9834,.4289,0;-.8597,-4.0041,0;.0063,-4.5041,0;6.7523,1.5733,0;6.9264,.5886,0;2.3475,-.9377,0;2.8487,-.0724,0;5.3623,.8197,0;3.896,-1.2569,0;-.6767,-6.4191,0;

Duplicates CHEMBL108296

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108296.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108296.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108296.sdf

Formula	C₃₅H₄₂N₂O₉
MW	634.72
InChIKey	CPWNXRJSIHKXDW-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.93
logP	5.3007
PSA	133.72
MR	174.59
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.84194
PM7_Total_Energy_ev	-7895.16148
PM7_Electronic_Energy_ev	-88963.51653
PM7_Dipole_Debye	4.12305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	578.66
PM7_COSMO_Volue_cubic_ang	788.59
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.606419885084706
OPENEYE_Name	2-[3-[(1~{R})-3-(3-pyridyl)-1-[(2~{S})-1-[(2~{S})-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxy-propyl]phenoxy]acetic acid
SMILES	c1cc(cc(c1)OCC(=O)O)C(CCc2cccnc2)OC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC)CC
Canonical_SMILES	CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@@H](c1cccc(c1)OCC(=O)O)CCc1cccnc1)c1cc(OC)c(c(c1)OC)OC
InChI	1/C35H42N2O9/c1-5-27(25-19-30(42-2)33(44-4)31(20-25)43-3)34(40)37-17-7-6-13-28(37)35(41)46-29(15-14-23-10-9-16-36-21-23)24-11-8-12-26(18-24)45-22-32(38)39/h8-12,16,18-21,27-29H,5-7,13-15,17,22H2,1-4H3,(H,38,39)/f/h38H
InChI_3D	1S/C35H42N2O9/c1-5-27(25-19-30(42-2)33(44-4)31(20-25)43-3)34(40)37-17-7-6-13-28(37)35(41)46-29(15-14-23-10-9-16-36-21-23)24-11-8-12-26(18-24)45-22-32(38)39/h8-12,16,18-21,27-29H,5-7,13-15,17,22H2,1-4H3,(H,38,39)/t27-,28-,29+/m0/s1
AuxInfo	1/1/N:26,27,28,29,32,21,22,1,2,4,3,5,23,30,33,9,24,6,7,8,10,31,12,11,13,14,34,25,35,15,16,20,17,19,18,36,37,40,41,39,38,42,43,44,45,46/E:(2,3)(19,20)(30,31)(38,39)(42,43)/F:26,27,28,29,32,21,22,1,2,4,3,5,23,30,33,9,24,6,7,8,10,31,12,11,13,14,34,25,35,15,16,20,17,19,18,36,37,41,40,39,38,42,43,44,45,46/E:(2,3)(19,20)(30,31)(42,43)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2;;s3d6;s4d10;d7s8;d5s6;s7;d8;d15s16;;;;;s21;s21;s22;s18s23;;;;;s12;s20;s26;s30;s13s19s32;s11s33;d9s10;s19s24s25;d18;d19;d20;s20;s15s27;s16s28;s17s29;s14s31;s18s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s41;/rC:2.5862,-4.2555,0;-.8675,.4975,0;3.0837,-3.388,0;;1.581,-4.2555,0;1.581,-2.5205,0;6.9697,-.4168,0;5.2612,-.7189,0;-.8675,1.5027,0;.8675,1.5027,0;2.5862,-2.5205,0;.8675,.4975,0;6.0288,-.0779,0;1.0733,-3.388,0;7.1448,-1.4066,0;5.4363,-1.7088,0;6.3789,-2.0576,0;3.4659,.7258,0;5.6805,1.8915,0;-.9267,-5.1201,0;2.8511,2.9196,0;3.615,3.5651,0;3.0224,1.9344,0;4.5597,3.2218,0;3.9672,1.5911,0;7.8241,1.2551,0;8.8494,-1.0999,0;4.8399,-3.3349,0;7.493,-3.3839,0;1.7328,-.0038,0;-.4267,-4.2541,0;6.8394,1.0809,0;2.5981,-.505,0;5.8546,.9068,0;3.4634,-1.0063,0;0,2.0104,0;4.7406,2.233,0;2.4659,.7272,0;6.4462,2.5347,0;-1.9267,-5.1201,0;-.4267,-5.9861,0;8.0856,-1.7454,0;4.6687,-2.3497,0;6.5531,-3.0423,0;.0733,-3.388,0;3.9647,-.141,0;2.8368,-4.6882,0;-1.3001,.2469,0;3.5837,-3.388,0;0,-.5,0;1.3323,-4.6893,0;1.3323,-2.0868,0;7.3521,-.0946,0;4.7915,-.5475,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3812,2.7488,0;2.6005,3.3523,0;3.2312,3.8855,0;3.8643,3.9984,0;2.9354,1.442,0;2.5224,1.9351,0;4.6453,3.7144,0;5.0597,3.224,0;4.3491,1.2684,0;7.737,1.7474,0;7.9112,.7627,0;8.3164,1.3422,0;9.1722,-1.4818,0;8.5267,-.718,0;9.2313,-.7772,0;4.3473,-3.4205,0;5.3325,-3.2493,0;4.9255,-3.8275,0;7.3222,-3.8538,0;7.6637,-2.9139,0;7.9629,-3.5546,0;1.4822,-.4364,0;1.9834,.4289,0;-.8597,-4.0041,0;.0063,-4.5041,0;6.7523,1.5733,0;6.9264,.5886,0;2.3475,-.9377,0;2.8487,-.0724,0;5.3623,.8197,0;3.896,-1.2569,0;-.6767,-6.4191,0;
Duplicates	CHEMBL108296
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108296.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108296.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108296.sdf