CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110873_p0 (11777)

Formula C₂₉H₃₉N₃O₆

MW 525.64

InChIKey IMGVCZSILLUKID-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.84

logP 5.1978

PSA 132.14

MR 149.174

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.18641

PM7_Total_Energy_ev -6418.49122

PM7_Electronic_Energy_ev -58927.3744

PM7_Dipole_Debye 5.21668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 554.29

PM7_COSMO_Volue_cubic_ang 644.91

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 2.9651377790834315

OPENEYE_Name (2~{S},3~{R})-3-amino-5-cyclohexyl-2-hydroxy-~{N}-[4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]pentanamide

SMILES c1cc(ccc1NC(=O)C=Cc2cc(c(c(c2)OC)OC)OC)NC(=O)C(C(CCC3CCCCC3)N)O

Canonical_SMILES COc1c(OC)cc(cc1OC)/C=CC(=O)Nc1ccc(cc1)NC(=O)[C@H]([C@@H](CCC1CCCCC1)N)O

InChI 1/C29H39N3O6/c1-36-24-17-20(18-25(37-2)28(24)38-3)10-16-26(33)31-21-11-13-22(14-12-21)32-29(35)27(34)23(30)15-9-19-7-5-4-6-8-19/h10-14,16-19,23,27,34H,4-9,15,30H2,1-3H3,(H,31,33)(H,32,35)/f/h31-32H

InChI_3D 1S/C29H39N3O6/c1-36-24-17-20(18-25(37-2)28(24)38-3)10-16-26(33)31-21-11-13-22(14-12-21)32-29(35)27(34)23(30)15-9-19-7-5-4-6-8-19/h10-14,16-19,23,27,34H,4-9,15,30H2,1-3H3,(H,31,33)(H,32,35)/b16-10+/t23-,27+/m1/s1

AuxInfo 1/1/N:23,24,25,17,18,19,20,21,26,13,1,2,3,4,27,14,5,6,22,7,8,9,29,10,11,15,28,12,16,30,31,32,33,35,34,36,37,38/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(24,25)(36,37)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;w13;s14;;;s17;s17;s18;s19;s20s21;;;;s22;s26;s16;s27s28;s29;s8s15;s9s16;d15;d16;s28;s10s23;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;s32;s35;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-4.4975,0;.8646,-4.4975,0;1.7321,-4,0;;0,2.0104,0;2.5996,-5.5027,0;.8646,-5.5027,0;1.7321,-6.0104,0;1.7321,-3,0;.866,-2.5,0;.866,-1.5,0;-.866,3.5104,0;.4293,10.7979,0;.7722,9.8585,0;-.5547,10.9764,0;.1245,9.0898,0;-1.2024,10.2076,0;-.866,9.2604,0;4.3316,-5.4976,0;-.8675,-5.4976,0;2.5981,-7.5104,0;-.866,7.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;.134,5.5104,0;0,-1,0;0,3.0104,0;1.7321,-1,0;-1.7321,3.0104,0;-1.866,4.5104,0;3.467,-6.0001,0;-.0029,-6.0001,0;1.7321,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,-4.2469,0;.4319,-4.2469,0;2.1651,-2.75,0;.433,-2.75,0;.4307,11.2979,0;.9217,10.8842,0;1.2052,10.1085,0;1.0932,9.4752,0;-.987,11.2276,0;-.3819,11.4455,0;.5575,8.8398,0;-.0456,8.6196,0;-1.6368,9.9602,0;-1.5223,10.5919,0;-1.3588,9.1755,0;4.0803,-5.0653,0;4.5829,-5.9299,0;4.7639,-5.2463,0;-.6162,-5.0653,0;-1.1188,-5.9299,0;-1.2998,-5.2463,0;2.8481,-7.0774,0;2.3481,-7.9434,0;3.0311,-7.7604,0;-.366,7.5104,0;-1.366,7.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-.366,4.5104,0;-1.366,5.5104,0;.384,5.9434,0;.384,5.0774,0;-.433,-1.25,0;.433,3.2604,0;-2.116,4.0774,0;

Duplicates CHEMBL110873_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110873_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110873_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110873_p0.sdf

Formula	C₂₉H₃₉N₃O₆
MW	525.64
InChIKey	IMGVCZSILLUKID-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.84
logP	5.1978
PSA	132.14
MR	149.174
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.18641
PM7_Total_Energy_ev	-6418.49122
PM7_Electronic_Energy_ev	-58927.3744
PM7_Dipole_Debye	5.21668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	554.29
PM7_COSMO_Volue_cubic_ang	644.91
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	2.9651377790834315
OPENEYE_Name	(2~{S},3~{R})-3-amino-5-cyclohexyl-2-hydroxy-~{N}-[4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]pentanamide
SMILES	c1cc(ccc1NC(=O)C=Cc2cc(c(c(c2)OC)OC)OC)NC(=O)C(C(CCC3CCCCC3)N)O
Canonical_SMILES	COc1c(OC)cc(cc1OC)/C=CC(=O)Nc1ccc(cc1)NC(=O)[C@H]([C@@H](CCC1CCCCC1)N)O
InChI	1/C29H39N3O6/c1-36-24-17-20(18-25(37-2)28(24)38-3)10-16-26(33)31-21-11-13-22(14-12-21)32-29(35)27(34)23(30)15-9-19-7-5-4-6-8-19/h10-14,16-19,23,27,34H,4-9,15,30H2,1-3H3,(H,31,33)(H,32,35)/f/h31-32H
InChI_3D	1S/C29H39N3O6/c1-36-24-17-20(18-25(37-2)28(24)38-3)10-16-26(33)31-21-11-13-22(14-12-21)32-29(35)27(34)23(30)15-9-19-7-5-4-6-8-19/h10-14,16-19,23,27,34H,4-9,15,30H2,1-3H3,(H,31,33)(H,32,35)/b16-10+/t23-,27+/m1/s1
AuxInfo	1/1/N:23,24,25,17,18,19,20,21,26,13,1,2,3,4,27,14,5,6,22,7,8,9,29,10,11,15,28,12,16,30,31,32,33,35,34,36,37,38/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(24,25)(36,37)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;w13;s14;;;s17;s17;s18;s19;s20s21;;;;s22;s26;s16;s27s28;s29;s8s15;s9s16;d15;d16;s28;s10s23;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;s32;s35;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-4.4975,0;.8646,-4.4975,0;1.7321,-4,0;;0,2.0104,0;2.5996,-5.5027,0;.8646,-5.5027,0;1.7321,-6.0104,0;1.7321,-3,0;.866,-2.5,0;.866,-1.5,0;-.866,3.5104,0;.4293,10.7979,0;.7722,9.8585,0;-.5547,10.9764,0;.1245,9.0898,0;-1.2024,10.2076,0;-.866,9.2604,0;4.3316,-5.4976,0;-.8675,-5.4976,0;2.5981,-7.5104,0;-.866,7.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;.134,5.5104,0;0,-1,0;0,3.0104,0;1.7321,-1,0;-1.7321,3.0104,0;-1.866,4.5104,0;3.467,-6.0001,0;-.0029,-6.0001,0;1.7321,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,-4.2469,0;.4319,-4.2469,0;2.1651,-2.75,0;.433,-2.75,0;.4307,11.2979,0;.9217,10.8842,0;1.2052,10.1085,0;1.0932,9.4752,0;-.987,11.2276,0;-.3819,11.4455,0;.5575,8.8398,0;-.0456,8.6196,0;-1.6368,9.9602,0;-1.5223,10.5919,0;-1.3588,9.1755,0;4.0803,-5.0653,0;4.5829,-5.9299,0;4.7639,-5.2463,0;-.6162,-5.0653,0;-1.1188,-5.9299,0;-1.2998,-5.2463,0;2.8481,-7.0774,0;2.3481,-7.9434,0;3.0311,-7.7604,0;-.366,7.5104,0;-1.366,7.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-.366,4.5104,0;-1.366,5.5104,0;.384,5.9434,0;.384,5.0774,0;-.433,-1.25,0;.433,3.2604,0;-2.116,4.0774,0;
Duplicates	CHEMBL110873_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110873_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110873_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110873_p0.sdf