CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108426_p0 (9010)

Formula C₂₄H₃₄N₄O₄

MW 442.56

InChIKey JCIAONMFGLNKAM-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 67

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 0.94

logP 3.5128

PSA 150.7

MR 124.236

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.06256

PM7_Total_Energy_ev -5334.02443

PM7_Electronic_Energy_ev -53227.28323

PM7_Dipole_Debye 6.3315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 397.98

PM7_COSMO_Volue_cubic_ang 572

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 2.297295207538444

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

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

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

InChI 1/C24H34N4O4/c25-21(15-17-5-9-19(29)10-6-17)23(31)27-13-3-1-2-4-14-28-24(32)22(26)16-18-7-11-20(30)12-8-18/h5-12,21-22,29-30H,1-4,13-16,25-26H2,(H,27,31)(H,28,32)/f/h27-28H

InChI_3D 1S/C24H34N4O4/c25-21(15-17-5-9-19(29)10-6-17)23(31)27-13-3-1-2-4-14-28-24(32)22(26)16-18-7-11-20(30)12-8-18/h5-12,21-22,29-30H,1-4,13-16,25-26H2,(H,27,31)(H,28,32)/t21-,22+

AuxInfo 1/1/N:17,18,19,20,1,2,3,4,5,6,7,8,21,22,15,16,9,10,11,12,23,24,13,14,25,26,27,28,31,32,29,30/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)/gE:(1,2)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s19;s20;s13s15;s14s16;s23;s24;s13s21;s14s22;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s28;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-14.4975,0;.8646,-14.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-15.5027,0;.8646,-15.5027,0;;1.7321,-14,0;0,2.0104,0;1.7321,-16.0104,0;0,-3,0;1.7321,-11,0;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;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-14.2469,0;.4319,-14.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-15.7514,0;.4308,-15.7514,0;.5,-1,0;-.5,-1,0;1.2321,-13,0;2.2321,-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;2.1651,-17.2604,0;

Duplicates CHEMBL108426_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108426_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108426_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108426_p0.sdf

Formula	C₂₄H₃₄N₄O₄
MW	442.56
InChIKey	JCIAONMFGLNKAM-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	67
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	0.94
logP	3.5128
PSA	150.7
MR	124.236
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.06256
PM7_Total_Energy_ev	-5334.02443
PM7_Electronic_Energy_ev	-53227.28323
PM7_Dipole_Debye	6.3315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	397.98
PM7_COSMO_Volue_cubic_ang	572
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	2.297295207538444
OPENEYE_Name	(2~{S})-2-amino-~{N}-[6-[[(2~{R})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexyl]-3-(4-hydroxyphenyl)propanamide
SMILES	c1cc(ccc1CC(C(=O)NCCCCCCNC(=O)C(Cc2ccc(cc2)O)N)N)O
Canonical_SMILES	N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](Cc1ccc(cc1)O)N)Cc1ccc(cc1)O
InChI	1/C24H34N4O4/c25-21(15-17-5-9-19(29)10-6-17)23(31)27-13-3-1-2-4-14-28-24(32)22(26)16-18-7-11-20(30)12-8-18/h5-12,21-22,29-30H,1-4,13-16,25-26H2,(H,27,31)(H,28,32)/f/h27-28H
InChI_3D	1S/C24H34N4O4/c25-21(15-17-5-9-19(29)10-6-17)23(31)27-13-3-1-2-4-14-28-24(32)22(26)16-18-7-11-20(30)12-8-18/h5-12,21-22,29-30H,1-4,13-16,25-26H2,(H,27,31)(H,28,32)/t21-,22+
AuxInfo	1/1/N:17,18,19,20,1,2,3,4,5,6,7,8,21,22,15,16,9,10,11,12,23,24,13,14,25,26,27,28,31,32,29,30/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)/gE:(1,2)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s19;s20;s13s15;s14s16;s23;s24;s13s21;s14s22;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s28;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;2.5996,-14.4975,0;.8646,-14.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-15.5027,0;.8646,-15.5027,0;;1.7321,-14,0;0,2.0104,0;1.7321,-16.0104,0;0,-3,0;1.7321,-11,0;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;-1.3001,.2469,0;1.3001,.2469,0;3.0322,-14.2469,0;.4319,-14.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-15.7514,0;.4308,-15.7514,0;.5,-1,0;-.5,-1,0;1.2321,-13,0;2.2321,-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;2.1651,-17.2604,0;
Duplicates	CHEMBL108426_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108426_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108426_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108426_p0.sdf