CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108640_p7 (9260)

Formula C₂₆H₄₀N₄O₄

MW 472.63

InChIKey XNDDFGCHFYFKSW-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 15

Unbranched_Chain 6

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 1.14

logP 1.132

PSA 153.94

MR 137.002

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.77078

PM7_Total_Energy_ev -5647.09731

PM7_Electronic_Energy_ev -59374.08677

PM7_Dipole_Debye 12.12174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.802

PM7_LUMO_Energy_ev -5.457

PM7_COSMO_Area_square_ang 436.84

PM7_COSMO_Volue_cubic_ang 613.36

PM7_Electron_Affinity_ev 5.457

PM7_Ionization_Energy_ev 13.802

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -9.6295

PM7_Electronigativity_ev 9.6295

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 11.111716027561414

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

SMILES c1c(c(c(cc1O)C)CC(C(=O)NCCCCNC(=O)C(Cc2c(cc(cc2C)O)C)[NH3+])[NH3+])C

Canonical_SMILES [NH3+][C@H](C(=O)NCCCCNC(=O)[C@@H](Cc1c(C)cc(cc1C)O)[NH3+])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)/p+2/fC26H40N4O4/h27-30H/q+2

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)/p+2/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/rC:-.8675,1.5027,0;.8675,1.5027,0;-7.8687,-6.5015,0;-7.8687,-4.7665,0;-.8675,.4975,0;.8675,.4975,0;-6.8635,-6.5015,0;-6.8635,-4.7665,0;;-6.366,-5.634,0;0,2.0104,0;-8.3764,-5.634,0;0,-3,0;-3.366,-5.634,0;-1.7328,-.0038,0;1.7328,-.0038,0;-6.3623,-7.3668,0;-6.3623,-3.9012,0;0,-1,0;-5.366,-5.634,0;-.866,-5.5,0;-.866,-6.5,0;-.866,-4.5,0;-1.866,-6.5,0;0,-2,0;-4.366,-5.634,0;1,-2,0;-4.366,-4.634,0;-.866,-3.5,0;-2.866,-6.5,0;.866,-3.5,0;-2.866,-4.7679,0;0,3.0104,0;-9.3764,-5.634,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.1174,-6.9352,0;-8.1174,-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;-5.9296,-7.1161,0;-6.7949,-7.6174,0;-6.1116,-7.7994,0;-6.7949,-3.6505,0;-5.9296,-4.1518,0;-6.1116,-3.4685,0;.5,-1,0;-.5,-1,0;-5.366,-5.134,0;-5.366,-6.134,0;-.366,-5.5,0;-1.366,-5.5,0;-.366,-6.5,0;-.866,-7,0;-.366,-4.5,0;-1.366,-4.5,0;-1.866,-6,0;-1.866,-7,0;-.5,-2,0;-4.366,-6.134,0;1,-1.5,0;1,-2.5,0;-3.866,-4.634,0;-4.866,-4.634,0;-1.299,-3.25,0;-3.116,-6.933,0;-.433,3.2604,0;-9.6264,-6.067,0;1.5,-2,0;-4.366,-4.134,0;

Duplicates CHEMBL108640_p7;CHEMBL438136_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108640_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108640_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108640_p7.sdf

Formula	C₂₆H₄₀N₄O₄
MW	472.63
InChIKey	XNDDFGCHFYFKSW-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	15
Unbranched_Chain	6
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	1.14
logP	1.132
PSA	153.94
MR	137.002
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.77078
PM7_Total_Energy_ev	-5647.09731
PM7_Electronic_Energy_ev	-59374.08677
PM7_Dipole_Debye	12.12174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.802
PM7_LUMO_Energy_ev	-5.457
PM7_COSMO_Area_square_ang	436.84
PM7_COSMO_Volue_cubic_ang	613.36
PM7_Electron_Affinity_ev	5.457
PM7_Ionization_Energy_ev	13.802
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-9.6295
PM7_Electronigativity_ev	9.6295
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	11.111716027561414
OPENEYE_Name	[(1~{R})-2-[4-[[(2~{S})-2-azaniumyl-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]butylamino]-1-[(4-hydroxy-2,6-dimethyl-phenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1c(c(c(cc1O)C)CC(C(=O)NCCCCNC(=O)C(Cc2c(cc(cc2C)O)C)[NH3+])[NH3+])C
Canonical_SMILES	[NH3+][C@H](C(=O)NCCCCNC(=O)[C@@H](Cc1c(C)cc(cc1C)O)[NH3+])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)/p+2/fC26H40N4O4/h27-30H/q+2
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)/p+2/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/rC:-.8675,1.5027,0;.8675,1.5027,0;-7.8687,-6.5015,0;-7.8687,-4.7665,0;-.8675,.4975,0;.8675,.4975,0;-6.8635,-6.5015,0;-6.8635,-4.7665,0;;-6.366,-5.634,0;0,2.0104,0;-8.3764,-5.634,0;0,-3,0;-3.366,-5.634,0;-1.7328,-.0038,0;1.7328,-.0038,0;-6.3623,-7.3668,0;-6.3623,-3.9012,0;0,-1,0;-5.366,-5.634,0;-.866,-5.5,0;-.866,-6.5,0;-.866,-4.5,0;-1.866,-6.5,0;0,-2,0;-4.366,-5.634,0;1,-2,0;-4.366,-4.634,0;-.866,-3.5,0;-2.866,-6.5,0;.866,-3.5,0;-2.866,-4.7679,0;0,3.0104,0;-9.3764,-5.634,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.1174,-6.9352,0;-8.1174,-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;-5.9296,-7.1161,0;-6.7949,-7.6174,0;-6.1116,-7.7994,0;-6.7949,-3.6505,0;-5.9296,-4.1518,0;-6.1116,-3.4685,0;.5,-1,0;-.5,-1,0;-5.366,-5.134,0;-5.366,-6.134,0;-.366,-5.5,0;-1.366,-5.5,0;-.366,-6.5,0;-.866,-7,0;-.366,-4.5,0;-1.366,-4.5,0;-1.866,-6,0;-1.866,-7,0;-.5,-2,0;-4.366,-6.134,0;1,-1.5,0;1,-2.5,0;-3.866,-4.634,0;-4.866,-4.634,0;-1.299,-3.25,0;-3.116,-6.933,0;-.433,3.2604,0;-9.6264,-6.067,0;1.5,-2,0;-4.366,-4.134,0;
Duplicates	CHEMBL108640_p7;CHEMBL438136_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108640_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108640_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108640_p7.sdf