CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109203_p7 (9871)

Formula C₂₄H₃₆N₄O₃

MW 428.57

InChIKey HMTQHYZKAYZSKP-UVXHCYHTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 0.8096

PSA 133.71

MR 125.047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.99471

PM7_Total_Energy_ev -5051.44873

PM7_Electronic_Energy_ev -48412.9191

PM7_Dipole_Debye 5.4135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.784

PM7_LUMO_Energy_ev -5.397

PM7_COSMO_Area_square_ang 434.22

PM7_COSMO_Volue_cubic_ang 567.24

PM7_Electron_Affinity_ev 5.397

PM7_Ionization_Energy_ev 13.784

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -9.5905

PM7_Electronigativity_ev 9.5905

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 10.966697299391916

OPENEYE_Name [(1~{R})-2-[4-[[(2~{S})-2-azaniumyl-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]butylamino]-1-benzyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCCCCNC(=O)C(Cc2c(cc(cc2C)O)C)[NH3+])[NH3+]

Canonical_SMILES O=C([C@H](Cc1c(C)cc(cc1C)O)[NH3+])NCCCCNC(=O)[C@@H](Cc1ccccc1)[NH3+]

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)/p+2/fC24H36N4O3/h25-28H/q+2

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)/p+2/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:67cCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.2335,-1.1263,0;5.4985,-1.1263,0;0,2.0104,0;7.2335,-.1211,0;5.4985,-.1211,0;6.366,.3764,0;6.366,-1.634,0;1,4.0104,0;6.366,3.3764,0;8.0988,.3802,0;4.6332,.3802,0;0,3.0104,0;6.366,1.3764,0;3.5,4.8764,0;4.5,4.8764,0;2.5,4.8764,0;5.5,4.8764,0;0,4.0104,0;6.366,2.3764,0;0,5.0104,0;7.366,2.3764,0;1.5,4.8764,0;5.5,3.8764,0;1.5,3.1444,0;7.2321,3.8764,0;6.366,-2.634,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.6673,-1.375,0;5.0648,-1.375,0;7.8482,.8128,0;8.3495,-.0525,0;8.5315,.6308,0;4.3826,-.0525,0;4.8839,.8128,0;4.2006,.6308,0;-.5,3.0104,0;.5,3.0104,0;5.866,1.3764,0;6.866,1.3764,0;3.5,4.3764,0;3.5,5.3764,0;4.5,5.3764,0;4.5,4.3764,0;2.5,4.3764,0;2.5,5.3764,0;6,4.8764,0;5.5,5.3764,0;-.5,4.0104,0;5.866,2.3764,0;-.5,5.0104,0;.5,5.0104,0;7.366,2.8764,0;7.366,1.8764,0;1.25,5.3094,0;5.067,3.6264,0;6.799,-2.884,0;0,5.5104,0;7.866,2.3764,0;

Duplicates CHEMBL109203_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109203_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109203_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109203_p7.sdf

Formula	C₂₄H₃₆N₄O₃
MW	428.57
InChIKey	HMTQHYZKAYZSKP-UVXHCYHTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	0.8096
PSA	133.71
MR	125.047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.99471
PM7_Total_Energy_ev	-5051.44873
PM7_Electronic_Energy_ev	-48412.9191
PM7_Dipole_Debye	5.4135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.784
PM7_LUMO_Energy_ev	-5.397
PM7_COSMO_Area_square_ang	434.22
PM7_COSMO_Volue_cubic_ang	567.24
PM7_Electron_Affinity_ev	5.397
PM7_Ionization_Energy_ev	13.784
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-9.5905
PM7_Electronigativity_ev	9.5905
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	10.966697299391916
OPENEYE_Name	[(1~{R})-2-[4-[[(2~{S})-2-azaniumyl-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]butylamino]-1-benzyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCCCCNC(=O)C(Cc2c(cc(cc2C)O)C)[NH3+])[NH3+]
Canonical_SMILES	O=C([C@H](Cc1c(C)cc(cc1C)O)[NH3+])NCCCCNC(=O)[C@@H](Cc1ccccc1)[NH3+]
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)/p+2/fC24H36N4O3/h25-28H/q+2
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)/p+2/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:67cCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.2335,-1.1263,0;5.4985,-1.1263,0;0,2.0104,0;7.2335,-.1211,0;5.4985,-.1211,0;6.366,.3764,0;6.366,-1.634,0;1,4.0104,0;6.366,3.3764,0;8.0988,.3802,0;4.6332,.3802,0;0,3.0104,0;6.366,1.3764,0;3.5,4.8764,0;4.5,4.8764,0;2.5,4.8764,0;5.5,4.8764,0;0,4.0104,0;6.366,2.3764,0;0,5.0104,0;7.366,2.3764,0;1.5,4.8764,0;5.5,3.8764,0;1.5,3.1444,0;7.2321,3.8764,0;6.366,-2.634,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.6673,-1.375,0;5.0648,-1.375,0;7.8482,.8128,0;8.3495,-.0525,0;8.5315,.6308,0;4.3826,-.0525,0;4.8839,.8128,0;4.2006,.6308,0;-.5,3.0104,0;.5,3.0104,0;5.866,1.3764,0;6.866,1.3764,0;3.5,4.3764,0;3.5,5.3764,0;4.5,5.3764,0;4.5,4.3764,0;2.5,4.3764,0;2.5,5.3764,0;6,4.8764,0;5.5,5.3764,0;-.5,4.0104,0;5.866,2.3764,0;-.5,5.0104,0;.5,5.0104,0;7.366,2.8764,0;7.366,1.8764,0;1.25,5.3094,0;5.067,3.6264,0;6.799,-2.884,0;0,5.5104,0;7.866,2.3764,0;
Duplicates	CHEMBL109203_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109203_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109203_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109203_p7.sdf