CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111485_p0 (12517)

Formula C₂₀H₂₆N₄O₄

MW 386.45

InChIKey YAPUNMULEJCRPY-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 4

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 -1.04

logP 1.9524

PSA 150.7

MR 105.008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.47963

PM7_Total_Energy_ev -4734.30436

PM7_Electronic_Energy_ev -41267.23285

PM7_Dipole_Debye 5.10451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -0.28

PM7_COSMO_Area_square_ang 364.45

PM7_COSMO_Volue_cubic_ang 488.32

PM7_Electron_Affinity_ev 0.28

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -4.7875

PM7_Electronigativity_ev 4.7875

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 2.5424466167498614

OPENEYE_Name (2~{S})-2-amino-~{N}-[2-[[(2~{R})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide

SMILES c1cc(ccc1CC(C(=O)NCCNC(=O)C(Cc2ccc(cc2)O)N)N)O

Canonical_SMILES N[C@H](C(=O)NCCNC(=O)[C@@H](Cc1ccc(cc1)O)N)Cc1ccc(cc1)O

InChI 1/C20H26N4O4/c21-17(11-13-1-5-15(25)6-2-13)19(27)23-9-10-24-20(28)18(22)12-14-3-7-16(26)8-4-14/h1-8,17-18,25-26H,9-12,21-22H2,(H,23,27)(H,24,28)/f/h23-24H

InChI_3D 1S/C20H26N4O4/c21-17(11-13-1-5-15(25)6-2-13)19(27)23-9-10-24-20(28)18(22)12-14-3-7-16(26)8-4-14/h1-8,17-18,25-26H,9-12,21-22H2,(H,23,27)(H,24,28)/t17-,18+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,18,15,16,9,10,11,12,19,20,13,14,21,22,23,24,27,28,25,26/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)/gE:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;;s17;s13s15;s14s16;s19;s20;s13s17;s14s18;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s24;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-10.4975,0;.8646,-10.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-11.5027,0;.8646,-11.5027,0;;1.7321,-10,0;0,2.0104,0;1.7321,-12.0104,0;0,-3,0;1.7321,-7,0;0,-1,0;1.7321,-9,0;.866,-4.5,0;.866,-5.5,0;0,-2,0;1.7321,-8,0;-1,-2,0;2.7321,-8,0;.866,-3.5,0;.866,-6.5,0;-.866,-3.5,0;2.5981,-6.5,0;0,3.0104,0;1.7321,-13.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-10.2469,0;.4319,-10.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-11.7514,0;.4308,-11.7514,0;.5,-1,0;-.5,-1,0;1.2321,-9,0;2.2321,-9,0;.366,-4.5,0;1.366,-4.5,0;1.366,-5.5,0;.366,-5.5,0;.5,-2,0;1.2321,-8,0;-1.25,-2.433,0;-1.25,-1.567,0;2.9821,-7.567,0;2.9821,-8.433,0;1.299,-3.25,0;.433,-6.75,0;-.433,3.2604,0;2.1651,-13.2604,0;

Duplicates CHEMBL111485_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111485_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111485_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111485_p0.sdf

Formula	C₂₀H₂₆N₄O₄
MW	386.45
InChIKey	YAPUNMULEJCRPY-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	4
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	-1.04
logP	1.9524
PSA	150.7
MR	105.008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.47963
PM7_Total_Energy_ev	-4734.30436
PM7_Electronic_Energy_ev	-41267.23285
PM7_Dipole_Debye	5.10451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-0.28
PM7_COSMO_Area_square_ang	364.45
PM7_COSMO_Volue_cubic_ang	488.32
PM7_Electron_Affinity_ev	0.28
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-4.7875
PM7_Electronigativity_ev	4.7875
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	2.5424466167498614
OPENEYE_Name	(2~{S})-2-amino-~{N}-[2-[[(2~{R})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3-(4-hydroxyphenyl)propanamide
SMILES	c1cc(ccc1CC(C(=O)NCCNC(=O)C(Cc2ccc(cc2)O)N)N)O
Canonical_SMILES	N[C@H](C(=O)NCCNC(=O)[C@@H](Cc1ccc(cc1)O)N)Cc1ccc(cc1)O
InChI	1/C20H26N4O4/c21-17(11-13-1-5-15(25)6-2-13)19(27)23-9-10-24-20(28)18(22)12-14-3-7-16(26)8-4-14/h1-8,17-18,25-26H,9-12,21-22H2,(H,23,27)(H,24,28)/f/h23-24H
InChI_3D	1S/C20H26N4O4/c21-17(11-13-1-5-15(25)6-2-13)19(27)23-9-10-24-20(28)18(22)12-14-3-7-16(26)8-4-14/h1-8,17-18,25-26H,9-12,21-22H2,(H,23,27)(H,24,28)/t17-,18+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,18,15,16,9,10,11,12,19,20,13,14,21,22,23,24,27,28,25,26/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)/gE:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;;s17;s13s15;s14s16;s19;s20;s13s17;s14s18;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s24;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-10.4975,0;.8646,-10.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-11.5027,0;.8646,-11.5027,0;;1.7321,-10,0;0,2.0104,0;1.7321,-12.0104,0;0,-3,0;1.7321,-7,0;0,-1,0;1.7321,-9,0;.866,-4.5,0;.866,-5.5,0;0,-2,0;1.7321,-8,0;-1,-2,0;2.7321,-8,0;.866,-3.5,0;.866,-6.5,0;-.866,-3.5,0;2.5981,-6.5,0;0,3.0104,0;1.7321,-13.0104,0;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-10.2469,0;.4319,-10.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-11.7514,0;.4308,-11.7514,0;.5,-1,0;-.5,-1,0;1.2321,-9,0;2.2321,-9,0;.366,-4.5,0;1.366,-4.5,0;1.366,-5.5,0;.366,-5.5,0;.5,-2,0;1.2321,-8,0;-1.25,-2.433,0;-1.25,-1.567,0;2.9821,-7.567,0;2.9821,-8.433,0;1.299,-3.25,0;.433,-6.75,0;-.433,3.2604,0;2.1651,-13.2604,0;
Duplicates	CHEMBL111485_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111485_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111485_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111485_p0.sdf