CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187696 (2529624)

Formula C₂₉H₃₆N₄O₉

MW 584.62

InChIKey ASYPYCRRDPPVRW-WBGHFXQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.82

logP 2.2166

PSA 182.25

MR 151.01

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.321

PM7_Total_Energy_ev -7451.14414

PM7_Electronic_Energy_ev -77556.11584

PM7_Dipole_Debye 2.81894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 543.81

PM7_COSMO_Volue_cubic_ang 720.74

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 2.690891845733449

OPENEYE_Name diethyl (2~{R})-2-[[(2~{S})-2-[[2-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]acetyl]amino]-3-(4-pyridyl)propanoyl]amino]pentanedioate

SMILES c1cc(c(cc1C=CC(=O)NCC(=O)NC(C(=O)NC(C(=O)OCC)CCC(=O)OCC)Cc2ccncc2)OC)O

Canonical_SMILES CCOC(=O)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)/C=C/c1ccc(c(c1)OC)O)CCC(=O)OCC

InChI 1/C29H36N4O9/c1-4-41-27(37)11-8-21(29(39)42-5-2)33-28(38)22(16-20-12-14-30-15-13-20)32-26(36)18-31-25(35)10-7-19-6-9-23(34)24(17-19)40-3/h6-7,9-10,12-15,17,21-22,34H,4-5,8,11,16,18H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/f/h31-33H

InChI_3D 1S/C29H36N4O9/c1-4-41-27(37)11-8-21(29(39)42-5-2)33-28(38)22(16-20-12-14-30-15-13-20)32-26(36)18-31-25(35)10-7-19-6-9-23(34)24(17-19)40-3/h6-7,9-10,12-15,17,21-22,34H,4-5,8,11,16,18H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/b10-7+/t21-,22+/m1/s1

AuxInfo 1/1/N:19,20,21,26,27,1,12,25,2,13,24,3,4,6,7,22,5,23,8,9,29,28,10,11,14,15,17,16,18,30,31,32,33,39,34,35,37,36,38,40,41,42/E:(12,13)(14,15)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4;s2;s5d10;s8;w12;s13;;;;;;;;s9;s15;s17;s24;s19;s20;s16s22;s18s25;s6d7;s14s23;s15s28;s16s29;d14;d15;d16;d17;d18;s10;s11s21;s17s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;s32;s33;s39;/rC:7.0013,-3.7314,0;8.0013,-3.7357,0;-.8675,.4975,0;.8675,.4975,0;7.0039,-1.9962,0;-.8675,1.5027,0;.8675,1.5027,0;6.5,-2.866,0;;8.5052,-2.8659,0;8.009,-1.9918,0;5.5,-2.866,0;5,-3.7321,0;4,-3.7321,0;1.5,-2.866,0;-1,-2,0;-5.5,-2.866,0;-2.5,-3.866,0;-8,-3.7321,0;-3.366,-6.366,0;8.0115,-.2597,0;0,-1,0;2.5,-2.866,0;-4.5,-2.866,0;-3.5,-2.866,0;-7,-3.7321,0;-3.366,-5.366,0;0,-2,0;-2.5,-2.866,0;0,2.0104,0;3.5,-2.866,0;1,-2,0;-1.5,-2.866,0;3.5,-4.5981,0;1,-3.7321,0;-1.5,-1.134,0;-6,-2,0;-1.634,-4.366,0;9.5051,-2.8703,0;8.5103,-1.1265,0;-6,-3.7321,0;-3.366,-4.366,0;6.7506,-4.164,0;8.25,-4.1694,0;-1.3001,.2469,0;1.3001,.2469,0;6.7532,-1.5636,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.25,-2.433,0;5.25,-4.1651,0;-8,-4.2321,0;-8,-3.2321,0;-8.5,-3.7321,0;-3.866,-6.366,0;-2.866,-6.366,0;-3.366,-6.866,0;7.5781,-.5091,0;8.4449,-.0103,0;7.7621,.1737,0;.5,-1,0;-.5,-1,0;2.5,-3.366,0;2.5,-2.366,0;-4.5,-2.366,0;-4.5,-3.366,0;-3.5,-2.366,0;-3.5,-3.366,0;-7,-3.2321,0;-7,-4.2321,0;-2.866,-5.366,0;-3.866,-5.366,0;0,-2.5,0;-2.5,-2.366,0;3.75,-2.433,0;1.25,-1.567,0;-1.25,-3.299,0;9.7532,-3.3044,0;

Duplicates CHEMBL5187696

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187696.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187696.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187696.sdf

Formula	C₂₉H₃₆N₄O₉
MW	584.62
InChIKey	ASYPYCRRDPPVRW-WBGHFXQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.82
logP	2.2166
PSA	182.25
MR	151.01
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.321
PM7_Total_Energy_ev	-7451.14414
PM7_Electronic_Energy_ev	-77556.11584
PM7_Dipole_Debye	2.81894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	543.81
PM7_COSMO_Volue_cubic_ang	720.74
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	2.690891845733449
OPENEYE_Name	diethyl (2~{R})-2-[[(2~{S})-2-[[2-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]acetyl]amino]-3-(4-pyridyl)propanoyl]amino]pentanedioate
SMILES	c1cc(c(cc1C=CC(=O)NCC(=O)NC(C(=O)NC(C(=O)OCC)CCC(=O)OCC)Cc2ccncc2)OC)O
Canonical_SMILES	CCOC(=O)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)/C=C/c1ccc(c(c1)OC)O)CCC(=O)OCC
InChI	1/C29H36N4O9/c1-4-41-27(37)11-8-21(29(39)42-5-2)33-28(38)22(16-20-12-14-30-15-13-20)32-26(36)18-31-25(35)10-7-19-6-9-23(34)24(17-19)40-3/h6-7,9-10,12-15,17,21-22,34H,4-5,8,11,16,18H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/f/h31-33H
InChI_3D	1S/C29H36N4O9/c1-4-41-27(37)11-8-21(29(39)42-5-2)33-28(38)22(16-20-12-14-30-15-13-20)32-26(36)18-31-25(35)10-7-19-6-9-23(34)24(17-19)40-3/h6-7,9-10,12-15,17,21-22,34H,4-5,8,11,16,18H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/b10-7+/t21-,22+/m1/s1
AuxInfo	1/1/N:19,20,21,26,27,1,12,25,2,13,24,3,4,6,7,22,5,23,8,9,29,28,10,11,14,15,17,16,18,30,31,32,33,39,34,35,37,36,38,40,41,42/E:(12,13)(14,15)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4;s2;s5d10;s8;w12;s13;;;;;;;;s9;s15;s17;s24;s19;s20;s16s22;s18s25;s6d7;s14s23;s15s28;s16s29;d14;d15;d16;d17;d18;s10;s11s21;s17s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;s32;s33;s39;/rC:7.0013,-3.7314,0;8.0013,-3.7357,0;-.8675,.4975,0;.8675,.4975,0;7.0039,-1.9962,0;-.8675,1.5027,0;.8675,1.5027,0;6.5,-2.866,0;;8.5052,-2.8659,0;8.009,-1.9918,0;5.5,-2.866,0;5,-3.7321,0;4,-3.7321,0;1.5,-2.866,0;-1,-2,0;-5.5,-2.866,0;-2.5,-3.866,0;-8,-3.7321,0;-3.366,-6.366,0;8.0115,-.2597,0;0,-1,0;2.5,-2.866,0;-4.5,-2.866,0;-3.5,-2.866,0;-7,-3.7321,0;-3.366,-5.366,0;0,-2,0;-2.5,-2.866,0;0,2.0104,0;3.5,-2.866,0;1,-2,0;-1.5,-2.866,0;3.5,-4.5981,0;1,-3.7321,0;-1.5,-1.134,0;-6,-2,0;-1.634,-4.366,0;9.5051,-2.8703,0;8.5103,-1.1265,0;-6,-3.7321,0;-3.366,-4.366,0;6.7506,-4.164,0;8.25,-4.1694,0;-1.3001,.2469,0;1.3001,.2469,0;6.7532,-1.5636,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.25,-2.433,0;5.25,-4.1651,0;-8,-4.2321,0;-8,-3.2321,0;-8.5,-3.7321,0;-3.866,-6.366,0;-2.866,-6.366,0;-3.366,-6.866,0;7.5781,-.5091,0;8.4449,-.0103,0;7.7621,.1737,0;.5,-1,0;-.5,-1,0;2.5,-3.366,0;2.5,-2.366,0;-4.5,-2.366,0;-4.5,-3.366,0;-3.5,-2.366,0;-3.5,-3.366,0;-7,-3.2321,0;-7,-4.2321,0;-2.866,-5.366,0;-3.866,-5.366,0;0,-2.5,0;-2.5,-2.366,0;3.75,-2.433,0;1.25,-1.567,0;-1.25,-3.299,0;9.7532,-3.3044,0;
Duplicates	CHEMBL5187696
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187696.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187696.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187696.sdf