CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109818_p0 (10579)

Formula C₂₄H₃₄N₄O₄

MW 442.56

InChIKey GHFRSFJFEXFNGH-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 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 0.54

logP 3.3494

PSA 150.7

MR 124.554

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.81767

PM7_Total_Energy_ev -5334.28542

PM7_Electronic_Energy_ev -50654.28756

PM7_Dipole_Debye 2.28498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.118

PM7_COSMO_Area_square_ang 434.39

PM7_COSMO_Volue_cubic_ang 579.23

PM7_Electron_Affinity_ev 0.118

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.987

PM7_Global_Hardness_ev 4.4935

PM7_Global_Softness_ev 0.22254367419606097

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.123375

PM7_Electrophilicity_ev 2.366299349059753

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

SMILES c1cc(ccc1CC(C(=O)NCCCCNC(=O)C(Cc2c(cc(cc2C)O)C)N)N)O

Canonical_SMILES Oc1ccc(cc1)C[C@H](C(=O)NCCCCNC(=O)[C@H](Cc1c(C)cc(cc1C)O)N)N

InChI 1/C24H34N4O4/c1-15-11-19(30)12-16(2)20(15)14-22(26)24(32)28-10-4-3-9-27-23(31)21(25)13-17-5-7-18(29)8-6-17/h5-8,11-12,21-22,29-30H,3-4,9-10,13-14,25-26H2,1-2H3,(H,27,31)(H,28,32)/f/h27-28H

InChI_3D 1S/C24H34N4O4/c1-15-11-19(30)12-16(2)20(15)14-22(26)24(32)28-10-4-3-9-27-23(31)21(25)13-17-5-7-18(29)8-6-17/h5-8,11-12,21-22,29-30H,3-4,9-10,13-14,25-26H2,1-2H3,(H,27,31)(H,28,32)/t21-,22+/m1/s1

AuxInfo 1/1/N:15,16,19,20,1,2,3,4,21,22,5,6,17,18,8,9,7,11,12,10,23,24,13,14,25,26,27,28,31,32,29,30/E:(1,2)(5,6)(7,8)(11,12)(15,16)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s8d9;s3d4;s5d6;;;s8;s9;s7;s10;;s19;s19;s20;s13s17;s14s18;s23;s24;s13s21;s14s22;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;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;-.8675,1.5027,0;.8675,1.5027,0;-6.1367,-6.5015,0;-6.1367,-4.7665,0;;-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;-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;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3854,-6.9352,0;-6.3854,-4.3327,0;-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 CHEMBL109818_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109818_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109818_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109818_p0.sdf

Formula	C₂₄H₃₄N₄O₄
MW	442.56
InChIKey	GHFRSFJFEXFNGH-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	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	0.54
logP	3.3494
PSA	150.7
MR	124.554
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.81767
PM7_Total_Energy_ev	-5334.28542
PM7_Electronic_Energy_ev	-50654.28756
PM7_Dipole_Debye	2.28498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.118
PM7_COSMO_Area_square_ang	434.39
PM7_COSMO_Volue_cubic_ang	579.23
PM7_Electron_Affinity_ev	0.118
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.987
PM7_Global_Hardness_ev	4.4935
PM7_Global_Softness_ev	0.22254367419606097
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.123375
PM7_Electrophilicity_ev	2.366299349059753
OPENEYE_Name	(2~{R})-2-amino-~{N}-[4-[[(2~{S})-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]butyl]-3-(4-hydroxyphenyl)propanamide
SMILES	c1cc(ccc1CC(C(=O)NCCCCNC(=O)C(Cc2c(cc(cc2C)O)C)N)N)O
Canonical_SMILES	Oc1ccc(cc1)C[C@H](C(=O)NCCCCNC(=O)[C@H](Cc1c(C)cc(cc1C)O)N)N
InChI	1/C24H34N4O4/c1-15-11-19(30)12-16(2)20(15)14-22(26)24(32)28-10-4-3-9-27-23(31)21(25)13-17-5-7-18(29)8-6-17/h5-8,11-12,21-22,29-30H,3-4,9-10,13-14,25-26H2,1-2H3,(H,27,31)(H,28,32)/f/h27-28H
InChI_3D	1S/C24H34N4O4/c1-15-11-19(30)12-16(2)20(15)14-22(26)24(32)28-10-4-3-9-27-23(31)21(25)13-17-5-7-18(29)8-6-17/h5-8,11-12,21-22,29-30H,3-4,9-10,13-14,25-26H2,1-2H3,(H,27,31)(H,28,32)/t21-,22+/m1/s1
AuxInfo	1/1/N:15,16,19,20,1,2,3,4,21,22,5,6,17,18,8,9,7,11,12,10,23,24,13,14,25,26,27,28,31,32,29,30/E:(1,2)(5,6)(7,8)(11,12)(15,16)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s8d9;s3d4;s5d6;;;s8;s9;s7;s10;;s19;s19;s20;s13s17;s14s18;s23;s24;s13s21;s14s22;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;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;-.8675,1.5027,0;.8675,1.5027,0;-6.1367,-6.5015,0;-6.1367,-4.7665,0;;-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;-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;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3854,-6.9352,0;-6.3854,-4.3327,0;-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	CHEMBL109818_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109818_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109818_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109818_p0.sdf