CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109400_p7 (10095)

Formula C₂₆H₄₀N₄O₄

MW 472.63

InChIKey GVQANTPXHISKAG-GZYPRPBSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 75

Rotat_Bonds 19

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 8

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.93

logP 1.4588

PSA 153.94

MR 136.366

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.6239

PM7_Total_Energy_ev -5646.89927

PM7_Electronic_Energy_ev -54230.55225

PM7_Dipole_Debye 2.65702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.519

PM7_LUMO_Energy_ev -5.022

PM7_COSMO_Area_square_ang 483.03

PM7_COSMO_Volue_cubic_ang 629.66

PM7_Electron_Affinity_ev 5.022

PM7_Ionization_Energy_ev 13.519

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -9.2705

PM7_Electronigativity_ev 9.2705

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 10.114413351771214

OPENEYE_Name [(1~{S})-2-[8-[[(2~{R})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]octylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1CC(C(=O)NCCCCCCCCNC(=O)C(Cc2ccc(cc2)O)[NH3+])[NH3+])O

Canonical_SMILES [NH3+][C@H](C(=O)NCCCCCCCCNC(=O)[C@@H](Cc1ccc(cc1)O)[NH3+])Cc1ccc(cc1)O

InChI 1/C26H38N4O4/c27-23(17-19-7-11-21(31)12-8-19)25(33)29-15-5-3-1-2-4-6-16-30-26(34)24(28)18-20-9-13-22(32)14-10-20/h7-14,23-24,31-32H,1-6,15-18,27-28H2,(H,29,33)(H,30,34)/p+2/fC26H40N4O4/h27-30H/q+2

InChI_3D 1S/C26H38N4O4/c27-23(17-19-7-11-21(31)12-8-19)25(33)29-15-5-3-1-2-4-6-16-30-26(34)24(28)18-20-9-13-22(32)14-10-20/h7-14,23-24,31-32H,1-6,15-18,27-28H2,(H,29,33)(H,30,34)/p+2/t23-,24+

AuxInfo 1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,7,8,23,24,15,16,9,10,11,12,25,26,13,14,27,28,29,30,33,34,31,32/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s19;s20;s21;s22;s13s15;s14s16;s25;s26;s13s23;s14s24;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;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s30;s33;s34;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-11.1325,-6.2296,0;-12.8675,-6.2296,0;-.8675,1.5027,0;.8675,1.5027,0;-11.1325,-7.2348,0;-12.8675,-7.2348,0;;-12,-5.7321,0;0,2.0104,0;-12,-7.7425,0;-1,-2,0;-11,-3.7321,0;0,-1,0;-12,-4.7321,0;-5.5,-2.866,0;-6.5,-2.866,0;-4.5,-2.866,0;-7.5,-2.866,0;-3.5,-2.866,0;-8.5,-2.866,0;-2.5,-2.866,0;-9.5,-2.866,0;0,-2,0;-12,-3.7321,0;1,-2,0;-12,-2.7321,0;-1.5,-2.866,0;-10.5,-2.866,0;-1.5,-1.134,0;-10.5,-4.5981,0;0,3.0104,0;-12,-8.7425,0;-1.3001,.2469,0;1.3001,.2469,0;-10.6999,-5.9789,0;-13.3001,-5.9789,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.6988,-7.4835,0;-13.3012,-7.4835,0;.5,-1,0;-.5,-1,0;-12.5,-4.7321,0;-11.5,-4.7321,0;-5.5,-2.366,0;-5.5,-3.366,0;-6.5,-3.366,0;-6.5,-2.366,0;-4.5,-2.366,0;-4.5,-3.366,0;-7.5,-3.366,0;-7.5,-2.366,0;-3.5,-2.366,0;-3.5,-3.366,0;-8.5,-3.366,0;-8.5,-2.366,0;-2.5,-2.366,0;-2.5,-3.366,0;-9.5,-3.366,0;-9.5,-2.366,0;0,-2.5,0;-12.5,-3.7321,0;1,-1.5,0;1,-2.5,0;-12.5,-2.7321,0;-11.5,-2.7321,0;-1.25,-3.299,0;-10.75,-2.433,0;-.433,3.2604,0;-11.567,-8.9925,0;1.5,-2,0;-12,-2.2321,0;

Duplicates CHEMBL109400_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109400_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109400_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109400_p7.sdf

Formula	C₂₆H₄₀N₄O₄
MW	472.63
InChIKey	GVQANTPXHISKAG-GZYPRPBSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	75
Rotat_Bonds	19
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	8
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.93
logP	1.4588
PSA	153.94
MR	136.366
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.6239
PM7_Total_Energy_ev	-5646.89927
PM7_Electronic_Energy_ev	-54230.55225
PM7_Dipole_Debye	2.65702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.519
PM7_LUMO_Energy_ev	-5.022
PM7_COSMO_Area_square_ang	483.03
PM7_COSMO_Volue_cubic_ang	629.66
PM7_Electron_Affinity_ev	5.022
PM7_Ionization_Energy_ev	13.519
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-9.2705
PM7_Electronigativity_ev	9.2705
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	10.114413351771214
OPENEYE_Name	[(1~{S})-2-[8-[[(2~{R})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]octylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)NCCCCCCCCNC(=O)C(Cc2ccc(cc2)O)[NH3+])[NH3+])O
Canonical_SMILES	[NH3+][C@H](C(=O)NCCCCCCCCNC(=O)[C@@H](Cc1ccc(cc1)O)[NH3+])Cc1ccc(cc1)O
InChI	1/C26H38N4O4/c27-23(17-19-7-11-21(31)12-8-19)25(33)29-15-5-3-1-2-4-6-16-30-26(34)24(28)18-20-9-13-22(32)14-10-20/h7-14,23-24,31-32H,1-6,15-18,27-28H2,(H,29,33)(H,30,34)/p+2/fC26H40N4O4/h27-30H/q+2
InChI_3D	1S/C26H38N4O4/c27-23(17-19-7-11-21(31)12-8-19)25(33)29-15-5-3-1-2-4-6-16-30-26(34)24(28)18-20-9-13-22(32)14-10-20/h7-14,23-24,31-32H,1-6,15-18,27-28H2,(H,29,33)(H,30,34)/p+2/t23-,24+
AuxInfo	1/1/N:17,18,19,20,21,22,1,2,3,4,5,6,7,8,23,24,15,16,9,10,11,12,25,26,13,14,27,28,29,30,33,34,31,32/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s19;s20;s21;s22;s13s15;s14s16;s25;s26;s13s23;s14s24;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;s23;s24;s24;s25;s26;s27;s27;s28;s28;s29;s30;s33;s34;s27;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-11.1325,-6.2296,0;-12.8675,-6.2296,0;-.8675,1.5027,0;.8675,1.5027,0;-11.1325,-7.2348,0;-12.8675,-7.2348,0;;-12,-5.7321,0;0,2.0104,0;-12,-7.7425,0;-1,-2,0;-11,-3.7321,0;0,-1,0;-12,-4.7321,0;-5.5,-2.866,0;-6.5,-2.866,0;-4.5,-2.866,0;-7.5,-2.866,0;-3.5,-2.866,0;-8.5,-2.866,0;-2.5,-2.866,0;-9.5,-2.866,0;0,-2,0;-12,-3.7321,0;1,-2,0;-12,-2.7321,0;-1.5,-2.866,0;-10.5,-2.866,0;-1.5,-1.134,0;-10.5,-4.5981,0;0,3.0104,0;-12,-8.7425,0;-1.3001,.2469,0;1.3001,.2469,0;-10.6999,-5.9789,0;-13.3001,-5.9789,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.6988,-7.4835,0;-13.3012,-7.4835,0;.5,-1,0;-.5,-1,0;-12.5,-4.7321,0;-11.5,-4.7321,0;-5.5,-2.366,0;-5.5,-3.366,0;-6.5,-3.366,0;-6.5,-2.366,0;-4.5,-2.366,0;-4.5,-3.366,0;-7.5,-3.366,0;-7.5,-2.366,0;-3.5,-2.366,0;-3.5,-3.366,0;-8.5,-3.366,0;-8.5,-2.366,0;-2.5,-2.366,0;-2.5,-3.366,0;-9.5,-3.366,0;-9.5,-2.366,0;0,-2.5,0;-12.5,-3.7321,0;1,-1.5,0;1,-2.5,0;-12.5,-2.7321,0;-11.5,-2.7321,0;-1.25,-3.299,0;-10.75,-2.433,0;-.433,3.2604,0;-11.567,-8.9925,0;1.5,-2,0;-12,-2.2321,0;
Duplicates	CHEMBL109400_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109400_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109400_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109400_p7.sdf