CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108808_p0 (9439)

Formula C₂₈H₄₂N₄O₄

MW 498.66

InChIKey RRGJXNYBDGUXGY-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 8

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.12

logP 4.7464

PSA 150.7

MR 144.1

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.36864

PM7_Total_Energy_ev -5934.16123

PM7_Electronic_Energy_ev -66493.62207

PM7_Dipole_Debye 5.86294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 423.57

PM7_COSMO_Volue_cubic_ang 663.65

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.656

PM7_Global_Hardness_ev 4.328

PM7_Global_Softness_ev 0.23105360443622922

PM7_Chemical_Potential_ev -4.351

PM7_Electronigativity_ev 4.351

PM7_Back_Donation_Energy_ev -1.082

PM7_Electrophilicity_ev 2.1870611136783733

OPENEYE_Name (2~{R})-2-amino-~{N}-[6-[[(2~{S})-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]hexyl]-3-(4-hydroxy-2,6-dimethyl-phenyl)propanamide

SMILES c1c(c(c(cc1O)C)CC(C(=O)NCCCCCCNC(=O)C(Cc2c(cc(cc2C)O)C)N)N)C

Canonical_SMILES N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](Cc1c(C)cc(cc1C)O)N)Cc1c(C)cc(cc1C)O

InChI 1/C28H42N4O4/c1-17-11-21(33)12-18(2)23(17)15-25(29)27(35)31-9-7-5-6-8-10-32-28(36)26(30)16-24-19(3)13-22(34)14-20(24)4/h11-14,25-26,33-34H,5-10,15-16,29-30H2,1-4H3,(H,31,35)(H,32,36)/f/h31-32H

InChI_3D 1S/C28H42N4O4/c1-17-11-21(33)12-18(2)23(17)15-25(29)27(35)31-9-7-5-6-8-10-32-28(36)26(30)16-24-19(3)13-22(34)14-20(24)4/h11-14,25-26,33-34H,5-10,15-16,29-30H2,1-4H3,(H,31,35)(H,32,36)/t25-,26+

AuxInfo 1/1/N:15,16,17,18,21,22,23,24,25,26,1,2,3,4,19,20,5,6,7,8,11,12,9,10,27,28,13,14,29,30,31,32,35,36,33,34/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/gE:(1,2)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;s5;s6;s7;s8;s9;s10;;s21;s21;s22;s23;s24;s13s19;s14s20;s27;s28;s13s25;s14s26;d13;d14;s11;s12;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s31;s32;s35;s36;/rC:-.8675,1.5027,0;.8675,1.5027,0;.8646,-15.5027,0;2.5996,-15.5027,0;-.8675,.4975,0;.8675,.4975,0;.8646,-14.4975,0;2.5996,-14.4975,0;;1.7321,-14,0;0,2.0104,0;1.7321,-16.0104,0;0,-3,0;1.7321,-11,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.0007,-13.9962,0;3.4649,-13.9962,0;0,-1,0;1.7321,-13,0;.866,-6.5,0;.866,-7.5,0;.866,-5.5,0;.866,-8.5,0;.866,-4.5,0;.866,-9.5,0;0,-2,0;1.7321,-12,0;-1,-2,0;2.7321,-12,0;.866,-3.5,0;.866,-10.5,0;-.866,-3.5,0;2.5981,-10.5,0;0,3.0104,0;1.7321,-17.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4308,-15.7514,0;3.0333,-15.7514,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.2499,-13.5636,0;-.2514,-14.4289,0;-.4334,-13.7456,0;3.7155,-14.4289,0;3.2142,-13.5636,0;3.8975,-13.7456,0;.5,-1,0;-.5,-1,0;2.2321,-13,0;1.2321,-13,0;.366,-6.5,0;1.366,-6.5,0;1.366,-7.5,0;.366,-7.5,0;.366,-5.5,0;1.366,-5.5,0;1.366,-8.5,0;.366,-8.5,0;.366,-4.5,0;1.366,-4.5,0;1.366,-9.5,0;.366,-9.5,0;.5,-2,0;1.2321,-12,0;-1.25,-2.433,0;-1.25,-1.567,0;2.9821,-11.567,0;2.9821,-12.433,0;1.299,-3.25,0;.433,-10.75,0;-.433,3.2604,0;1.299,-17.2604,0;

Duplicates CHEMBL108808_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108808_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108808_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108808_p0.sdf

Formula	C₂₈H₄₂N₄O₄
MW	498.66
InChIKey	RRGJXNYBDGUXGY-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	8
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.12
logP	4.7464
PSA	150.7
MR	144.1
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.36864
PM7_Total_Energy_ev	-5934.16123
PM7_Electronic_Energy_ev	-66493.62207
PM7_Dipole_Debye	5.86294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	423.57
PM7_COSMO_Volue_cubic_ang	663.65
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.656
PM7_Global_Hardness_ev	4.328
PM7_Global_Softness_ev	0.23105360443622922
PM7_Chemical_Potential_ev	-4.351
PM7_Electronigativity_ev	4.351
PM7_Back_Donation_Energy_ev	-1.082
PM7_Electrophilicity_ev	2.1870611136783733
OPENEYE_Name	(2~{R})-2-amino-~{N}-[6-[[(2~{S})-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]hexyl]-3-(4-hydroxy-2,6-dimethyl-phenyl)propanamide
SMILES	c1c(c(c(cc1O)C)CC(C(=O)NCCCCCCNC(=O)C(Cc2c(cc(cc2C)O)C)N)N)C
Canonical_SMILES	N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](Cc1c(C)cc(cc1C)O)N)Cc1c(C)cc(cc1C)O
InChI	1/C28H42N4O4/c1-17-11-21(33)12-18(2)23(17)15-25(29)27(35)31-9-7-5-6-8-10-32-28(36)26(30)16-24-19(3)13-22(34)14-20(24)4/h11-14,25-26,33-34H,5-10,15-16,29-30H2,1-4H3,(H,31,35)(H,32,36)/f/h31-32H
InChI_3D	1S/C28H42N4O4/c1-17-11-21(33)12-18(2)23(17)15-25(29)27(35)31-9-7-5-6-8-10-32-28(36)26(30)16-24-19(3)13-22(34)14-20(24)4/h11-14,25-26,33-34H,5-10,15-16,29-30H2,1-4H3,(H,31,35)(H,32,36)/t25-,26+
AuxInfo	1/1/N:15,16,17,18,21,22,23,24,25,26,1,2,3,4,19,20,5,6,7,8,11,12,9,10,27,28,13,14,29,30,31,32,35,36,33,34/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/gE:(1,2)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;s5;s6;s7;s8;s9;s10;;s21;s21;s22;s23;s24;s13s19;s14s20;s27;s28;s13s25;s14s26;d13;d14;s11;s12;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s31;s32;s35;s36;/rC:-.8675,1.5027,0;.8675,1.5027,0;.8646,-15.5027,0;2.5996,-15.5027,0;-.8675,.4975,0;.8675,.4975,0;.8646,-14.4975,0;2.5996,-14.4975,0;;1.7321,-14,0;0,2.0104,0;1.7321,-16.0104,0;0,-3,0;1.7321,-11,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.0007,-13.9962,0;3.4649,-13.9962,0;0,-1,0;1.7321,-13,0;.866,-6.5,0;.866,-7.5,0;.866,-5.5,0;.866,-8.5,0;.866,-4.5,0;.866,-9.5,0;0,-2,0;1.7321,-12,0;-1,-2,0;2.7321,-12,0;.866,-3.5,0;.866,-10.5,0;-.866,-3.5,0;2.5981,-10.5,0;0,3.0104,0;1.7321,-17.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4308,-15.7514,0;3.0333,-15.7514,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.2499,-13.5636,0;-.2514,-14.4289,0;-.4334,-13.7456,0;3.7155,-14.4289,0;3.2142,-13.5636,0;3.8975,-13.7456,0;.5,-1,0;-.5,-1,0;2.2321,-13,0;1.2321,-13,0;.366,-6.5,0;1.366,-6.5,0;1.366,-7.5,0;.366,-7.5,0;.366,-5.5,0;1.366,-5.5,0;1.366,-8.5,0;.366,-8.5,0;.366,-4.5,0;1.366,-4.5,0;1.366,-9.5,0;.366,-9.5,0;.5,-2,0;1.2321,-12,0;-1.25,-2.433,0;-1.25,-1.567,0;2.9821,-11.567,0;2.9821,-12.433,0;1.299,-3.25,0;.433,-10.75,0;-.433,3.2604,0;1.299,-17.2604,0;
Duplicates	CHEMBL108808_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108808_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108808_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108808_p0.sdf