CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108640_p0 (9259)

Formula C₂₆H₃₈N₄O₄

MW 470.61

InChIKey XNDDFGCHFYFKSW-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 6

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 1.14

logP 3.9662

PSA 150.7

MR 134.486

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.23086

PM7_Total_Energy_ev -5634.49139

PM7_Electronic_Energy_ev -59521.40563

PM7_Dipole_Debye 2.3439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 417.56

PM7_COSMO_Volue_cubic_ang 610.77

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -4.516

PM7_Electronigativity_ev 4.516

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 2.343628591128476

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

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

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

InChI 1/C26H38N4O4/c1-15-9-19(31)10-16(2)21(15)13-23(27)25(33)29-7-5-6-8-30-26(34)24(28)14-22-17(3)11-20(32)12-18(22)4/h9-12,23-24,31-32H,5-8,13-14,27-28H2,1-4H3,(H,29,33)(H,30,34)/f/h29-30H

InChI_3D 1S/C26H38N4O4/c1-15-9-19(31)10-16(2)21(15)13-23(27)25(33)29-7-5-6-8-30-26(34)24(28)14-22-17(3)11-20(32)12-18(22)4/h9-12,23-24,31-32H,5-8,13-14,27-28H2,1-4H3,(H,29,33)(H,30,34)/t23-,24+

AuxInfo 1/1/N:15,16,17,18,21,22,23,24,1,2,3,4,19,20,5,6,7,8,11,12,9,10,25,26,13,14,27,28,29,30,33,34,31,32/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)/gE:(1,2)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;s5;s6;s7;s8;s9;s10;;s21;s21;s22;s13s19;s14s20;s25;s26;s13s23;s14s24;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;s26;s27;s27;s28;s28;s29;s30;s33;s34;/rC:-.8675,1.5027,0;.8675,1.5027,0;-6.1367,-6.5015,0;-6.1367,-4.7665,0;-.8675,.4975,0;.8675,.4975,0;-5.1315,-6.5015,0;-5.1315,-4.7665,0;;-4.634,-5.634,0;0,2.0104,0;-6.6444,-5.634,0;0,-3,0;-1.634,-5.634,0;-1.7328,-.0038,0;1.7328,-.0038,0;-4.6302,-7.3668,0;-4.6302,-3.9012,0;0,-1,0;-3.634,-5.634,0;.866,-5.5,0;.866,-6.5,0;.866,-4.5,0;-.134,-6.5,0;0,-2,0;-2.634,-5.634,0;-1,-2,0;-2.634,-4.634,0;.866,-3.5,0;-1.134,-6.5,0;-.866,-3.5,0;-1.134,-4.7679,0;0,3.0104,0;-7.6444,-5.634,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3854,-6.9352,0;-6.3854,-4.3327,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-4.1976,-7.1161,0;-5.0629,-7.6174,0;-4.3796,-7.7994,0;-5.0629,-3.6505,0;-4.1976,-4.1518,0;-4.3796,-3.4685,0;.5,-1,0;-.5,-1,0;-3.634,-5.134,0;-3.634,-6.134,0;1.366,-5.5,0;.366,-5.5,0;.866,-7,0;1.366,-6.5,0;.366,-4.5,0;1.366,-4.5,0;-.134,-6,0;-.134,-7,0;.5,-2,0;-2.634,-6.134,0;-1.25,-2.433,0;-1.25,-1.567,0;-2.201,-4.384,0;-3.067,-4.384,0;1.299,-3.25,0;-1.384,-6.933,0;-.433,3.2604,0;-7.8944,-6.067,0;

Duplicates CHEMBL108640_p0;CHEMBL438136_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108640_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108640_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108640_p0.sdf

Formula	C₂₆H₃₈N₄O₄
MW	470.61
InChIKey	XNDDFGCHFYFKSW-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	6
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	1.14
logP	3.9662
PSA	150.7
MR	134.486
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.23086
PM7_Total_Energy_ev	-5634.49139
PM7_Electronic_Energy_ev	-59521.40563
PM7_Dipole_Debye	2.3439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	417.56
PM7_COSMO_Volue_cubic_ang	610.77
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-4.516
PM7_Electronigativity_ev	4.516
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	2.343628591128476
OPENEYE_Name	(2~{R})-2-amino-~{N}-[4-[[(2~{S})-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]butyl]-3-(4-hydroxy-2,6-dimethyl-phenyl)propanamide
SMILES	c1c(c(c(cc1O)C)CC(C(=O)NCCCCNC(=O)C(Cc2c(cc(cc2C)O)C)N)N)C
Canonical_SMILES	N[C@H](C(=O)NCCCCNC(=O)[C@@H](Cc1c(C)cc(cc1C)O)N)Cc1c(C)cc(cc1C)O
InChI	1/C26H38N4O4/c1-15-9-19(31)10-16(2)21(15)13-23(27)25(33)29-7-5-6-8-30-26(34)24(28)14-22-17(3)11-20(32)12-18(22)4/h9-12,23-24,31-32H,5-8,13-14,27-28H2,1-4H3,(H,29,33)(H,30,34)/f/h29-30H
InChI_3D	1S/C26H38N4O4/c1-15-9-19(31)10-16(2)21(15)13-23(27)25(33)29-7-5-6-8-30-26(34)24(28)14-22-17(3)11-20(32)12-18(22)4/h9-12,23-24,31-32H,5-8,13-14,27-28H2,1-4H3,(H,29,33)(H,30,34)/t23-,24+
AuxInfo	1/1/N:15,16,17,18,21,22,23,24,1,2,3,4,19,20,5,6,7,8,11,12,9,10,25,26,13,14,27,28,29,30,33,34,31,32/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)/gE:(1,2)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;s5;s6;s7;s8;s9;s10;;s21;s21;s22;s13s19;s14s20;s25;s26;s13s23;s14s24;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;s26;s27;s27;s28;s28;s29;s30;s33;s34;/rC:-.8675,1.5027,0;.8675,1.5027,0;-6.1367,-6.5015,0;-6.1367,-4.7665,0;-.8675,.4975,0;.8675,.4975,0;-5.1315,-6.5015,0;-5.1315,-4.7665,0;;-4.634,-5.634,0;0,2.0104,0;-6.6444,-5.634,0;0,-3,0;-1.634,-5.634,0;-1.7328,-.0038,0;1.7328,-.0038,0;-4.6302,-7.3668,0;-4.6302,-3.9012,0;0,-1,0;-3.634,-5.634,0;.866,-5.5,0;.866,-6.5,0;.866,-4.5,0;-.134,-6.5,0;0,-2,0;-2.634,-5.634,0;-1,-2,0;-2.634,-4.634,0;.866,-3.5,0;-1.134,-6.5,0;-.866,-3.5,0;-1.134,-4.7679,0;0,3.0104,0;-7.6444,-5.634,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3854,-6.9352,0;-6.3854,-4.3327,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-4.1976,-7.1161,0;-5.0629,-7.6174,0;-4.3796,-7.7994,0;-5.0629,-3.6505,0;-4.1976,-4.1518,0;-4.3796,-3.4685,0;.5,-1,0;-.5,-1,0;-3.634,-5.134,0;-3.634,-6.134,0;1.366,-5.5,0;.366,-5.5,0;.866,-7,0;1.366,-6.5,0;.366,-4.5,0;1.366,-4.5,0;-.134,-6,0;-.134,-7,0;.5,-2,0;-2.634,-6.134,0;-1.25,-2.433,0;-1.25,-1.567,0;-2.201,-4.384,0;-3.067,-4.384,0;1.299,-3.25,0;-1.384,-6.933,0;-.433,3.2604,0;-7.8944,-6.067,0;
Duplicates	CHEMBL108640_p0;CHEMBL438136_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108640_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108640_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108640_p0.sdf