CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109203_p0 (9870)

Formula C₂₄H₃₄N₄O₃

MW 426.56

InChIKey HMTQHYZKAYZSKP-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 3.6438

PSA 130.47

MR 122.531

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.62716

PM7_Total_Energy_ev -5038.88175

PM7_Electronic_Energy_ev -47765.71754

PM7_Dipole_Debye 2.50794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev 0.008

PM7_COSMO_Area_square_ang 427.16

PM7_COSMO_Volue_cubic_ang 566.6

PM7_Electron_Affinity_ev -0.008

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 9.111

PM7_Global_Hardness_ev 4.5555

PM7_Global_Softness_ev 0.21951487213258697

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.138875

PM7_Electrophilicity_ev 2.269757024475908

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

SMILES c1ccc(cc1)CC(C(=O)NCCCCNC(=O)C(Cc2c(cc(cc2C)O)C)N)N

Canonical_SMILES O=C([C@H](Cc1c(C)cc(cc1C)O)N)NCCCCNC(=O)[C@@H](Cc1ccccc1)N

InChI 1/C24H34N4O3/c1-16-12-19(29)13-17(2)20(16)15-22(26)24(31)28-11-7-6-10-27-23(30)21(25)14-18-8-4-3-5-9-18/h3-5,8-9,12-13,21-22,29H,6-7,10-11,14-15,25-26H2,1-2H3,(H,27,30)(H,28,31)/f/h27-28H

InChI_3D 1S/C24H34N4O3/c1-16-12-19(29)13-17(2)20(16)15-22(26)24(31)28-11-7-6-10-27-23(30)21(25)14-18-8-4-3-5-9-18/h3-5,8-9,12-13,21-22,29H,6-7,10-11,14-15,25-26H2,1-2H3,(H,27,30)(H,28,31)/t21-,22+/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,19,20,4,5,21,22,6,7,17,18,9,10,8,12,11,23,24,13,14,25,26,27,28,31,29,30/E:(1,2)(4,5)(8,9)(12,13)(16,17)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;s9;s10;s8;s11;;s19;s19;s20;s13s17;s14s18;s23;s24;s13s21;s14s22;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-12.5027,.4108,0;-12.5027,2.1458,0;0,2.0104,0;-11.4975,.4108,0;-11.4975,2.1458,0;-11,1.2783,0;-13.0104,1.2783,0;-2,3.0104,0;-8,1.2783,0;-10.9962,-.4545,0;-10.9962,3.0111,0;0,3.0104,0;-10,1.2783,0;-4.5,2.1444,0;-5.5,2.1444,0;-3.5,2.1444,0;-6.5,2.1444,0;-1,3.0104,0;-9,1.2783,0;-1,4.0104,0;-9,.2783,0;-2.5,2.1444,0;-7.5,2.1444,0;-2.5,3.8764,0;-7.5,.4123,0;-14.0104,1.2783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12.7514,-.0229,0;-12.7514,2.5796,0;-10.5636,-.2038,0;-11.4289,-.7051,0;-10.7456,-.8871,0;-11.4289,3.2618,0;-10.5636,2.7605,0;-10.7456,3.4438,0;0,3.5104,0;.5,3.0104,0;-10,1.7783,0;-10,.7783,0;-4.5,2.6444,0;-4.5,1.6444,0;-5.5,1.6444,0;-5.5,2.6444,0;-3.5,2.6444,0;-3.5,1.6444,0;-6.5,1.6444,0;-6.5,2.6444,0;-1,2.5104,0;-9,1.7783,0;-1.433,4.2604,0;-.567,4.2604,0;-8.567,.0283,0;-9.433,.0283,0;-2.25,1.7114,0;-7.75,2.5774,0;-14.2604,.8453,0;

Duplicates CHEMBL109203_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109203_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109203_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109203_p0.sdf

Formula	C₂₄H₃₄N₄O₃
MW	426.56
InChIKey	HMTQHYZKAYZSKP-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	3.6438
PSA	130.47
MR	122.531
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.62716
PM7_Total_Energy_ev	-5038.88175
PM7_Electronic_Energy_ev	-47765.71754
PM7_Dipole_Debye	2.50794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	0.008
PM7_COSMO_Area_square_ang	427.16
PM7_COSMO_Volue_cubic_ang	566.6
PM7_Electron_Affinity_ev	-0.008
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	9.111
PM7_Global_Hardness_ev	4.5555
PM7_Global_Softness_ev	0.21951487213258697
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.138875
PM7_Electrophilicity_ev	2.269757024475908
OPENEYE_Name	(2~{R})-2-amino-~{N}-[4-[[(2~{S})-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]butyl]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)NCCCCNC(=O)C(Cc2c(cc(cc2C)O)C)N)N
Canonical_SMILES	O=C([C@H](Cc1c(C)cc(cc1C)O)N)NCCCCNC(=O)[C@@H](Cc1ccccc1)N
InChI	1/C24H34N4O3/c1-16-12-19(29)13-17(2)20(16)15-22(26)24(31)28-11-7-6-10-27-23(30)21(25)14-18-8-4-3-5-9-18/h3-5,8-9,12-13,21-22,29H,6-7,10-11,14-15,25-26H2,1-2H3,(H,27,30)(H,28,31)/f/h27-28H
InChI_3D	1S/C24H34N4O3/c1-16-12-19(29)13-17(2)20(16)15-22(26)24(31)28-11-7-6-10-27-23(30)21(25)14-18-8-4-3-5-9-18/h3-5,8-9,12-13,21-22,29H,6-7,10-11,14-15,25-26H2,1-2H3,(H,27,30)(H,28,31)/t21-,22+/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,19,20,4,5,21,22,6,7,17,18,9,10,8,12,11,23,24,13,14,25,26,27,28,31,29,30/E:(1,2)(4,5)(8,9)(12,13)(16,17)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;s9;s10;s8;s11;;s19;s19;s20;s13s17;s14s18;s23;s24;s13s21;s14s22;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-12.5027,.4108,0;-12.5027,2.1458,0;0,2.0104,0;-11.4975,.4108,0;-11.4975,2.1458,0;-11,1.2783,0;-13.0104,1.2783,0;-2,3.0104,0;-8,1.2783,0;-10.9962,-.4545,0;-10.9962,3.0111,0;0,3.0104,0;-10,1.2783,0;-4.5,2.1444,0;-5.5,2.1444,0;-3.5,2.1444,0;-6.5,2.1444,0;-1,3.0104,0;-9,1.2783,0;-1,4.0104,0;-9,.2783,0;-2.5,2.1444,0;-7.5,2.1444,0;-2.5,3.8764,0;-7.5,.4123,0;-14.0104,1.2783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12.7514,-.0229,0;-12.7514,2.5796,0;-10.5636,-.2038,0;-11.4289,-.7051,0;-10.7456,-.8871,0;-11.4289,3.2618,0;-10.5636,2.7605,0;-10.7456,3.4438,0;0,3.5104,0;.5,3.0104,0;-10,1.7783,0;-10,.7783,0;-4.5,2.6444,0;-4.5,1.6444,0;-5.5,1.6444,0;-5.5,2.6444,0;-3.5,2.6444,0;-3.5,1.6444,0;-6.5,1.6444,0;-6.5,2.6444,0;-1,2.5104,0;-9,1.7783,0;-1.433,4.2604,0;-.567,4.2604,0;-8.567,.0283,0;-9.433,.0283,0;-2.25,1.7114,0;-7.75,2.5774,0;-14.2604,.8453,0;
Duplicates	CHEMBL109203_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109203_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109203_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109203_p0.sdf