CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108808_p7 (9440)

Formula C₂₈H₄₄N₄O₄

MW 500.68

InChIKey RRGJXNYBDGUXGY-YTBCXNPRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 17

Unbranched_Chain 8

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 2

XLogP3 0

XLogP 2.12

logP 1.9122

PSA 153.94

MR 146.616

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.54729

PM7_Total_Energy_ev -5947.19568

PM7_Electronic_Energy_ev -64618.00163

PM7_Dipole_Debye 14.21918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.724

PM7_LUMO_Energy_ev -5.302

PM7_COSMO_Area_square_ang 470.32

PM7_COSMO_Volue_cubic_ang 661.85

PM7_Electron_Affinity_ev 5.302

PM7_Ionization_Energy_ev 13.724

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -9.513

PM7_Electronigativity_ev 9.513

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 10.745329969128473

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

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

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

InChI 1/C28H42N4O4/c1-17-11-21(33)12-18(2)23(17)15-25(29)27(35)31-9-7-5-6-8-10-32-28(36)26(30)16-24-19(3)13-22(34)14-20(24)4/h11-14,25-26,33-34H,5-10,15-16,29-30H2,1-4H3,(H,31,35)(H,32,36)/p+2/fC28H44N4O4/h29-32H/q+2

InChI_3D 1S/C28H42N4O4/c1-17-11-21(33)12-18(2)23(17)15-25(29)27(35)31-9-7-5-6-8-10-32-28(36)26(30)16-24-19(3)13-22(34)14-20(24)4/h11-14,25-26,33-34H,5-10,15-16,29-30H2,1-4H3,(H,31,35)(H,32,36)/p+2/t25-,26+

AuxInfo 1/1/N:15,16,17,18,21,22,23,24,25,26,1,2,3,4,19,20,5,6,7,8,11,12,9,10,27,28,13,14,29,30,31,32,35,36,33,34/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)(35,36)/gE:(1,2)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;s5;s6;s7;s8;s9;s10;;s21;s21;s22;s23;s24;s13s19;s14s20;s27;s28;s13s25;s14s26;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;s25;s26;s26;s27;s28;s29;s29;s30;s30;s31;s32;s35;s36;s29;s30;/rC:-.8675,1.5027,0;.8675,1.5027,0;-8.8687,-7.5015,0;-8.8687,-5.7665,0;-.8675,.4975,0;.8675,.4975,0;-7.8635,-7.5015,0;-7.8635,-5.7665,0;;-7.366,-6.634,0;0,2.0104,0;-9.3764,-6.634,0;0,-3,0;-4.366,-6.634,0;-1.7328,-.0038,0;1.7328,-.0038,0;-7.3623,-8.3668,0;-7.3623,-4.9012,0;0,-1,0;-6.366,-6.634,0;-.866,-6.5,0;-.866,-7.5,0;-.866,-5.5,0;-1.866,-7.5,0;-.866,-4.5,0;-2.866,-7.5,0;0,-2,0;-5.366,-6.634,0;1,-2,0;-5.366,-5.634,0;-.866,-3.5,0;-3.866,-7.5,0;.866,-3.5,0;-3.866,-5.7679,0;0,3.0104,0;-10.3764,-6.634,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.1174,-7.9352,0;-9.1174,-5.3327,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-7.7949,-8.6174,0;-7.1116,-8.7994,0;-6.9296,-8.1161,0;-7.7949,-4.6505,0;-6.9296,-5.1518,0;-7.1116,-4.4685,0;.5,-1,0;-.5,-1,0;-6.366,-6.134,0;-6.366,-7.134,0;-.366,-6.5,0;-1.366,-6.5,0;-.866,-8,0;-.366,-7.5,0;-.366,-5.5,0;-1.366,-5.5,0;-1.866,-7,0;-1.866,-8,0;-.366,-4.5,0;-1.366,-4.5,0;-2.866,-7,0;-2.866,-8,0;-.5,-2,0;-5.366,-7.134,0;1,-1.5,0;1,-2.5,0;-4.866,-5.634,0;-5.866,-5.634,0;-1.299,-3.25,0;-4.116,-7.933,0;-.433,3.2604,0;-10.6264,-7.067,0;1.5,-2,0;-5.366,-5.134,0;

Duplicates CHEMBL108808_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108808_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108808_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108808_p7.sdf

Formula	C₂₈H₄₄N₄O₄
MW	500.68
InChIKey	RRGJXNYBDGUXGY-YTBCXNPRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	17
Unbranched_Chain	8
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	2
XLogP3	0
XLogP	2.12
logP	1.9122
PSA	153.94
MR	146.616
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.54729
PM7_Total_Energy_ev	-5947.19568
PM7_Electronic_Energy_ev	-64618.00163
PM7_Dipole_Debye	14.21918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.724
PM7_LUMO_Energy_ev	-5.302
PM7_COSMO_Area_square_ang	470.32
PM7_COSMO_Volue_cubic_ang	661.85
PM7_Electron_Affinity_ev	5.302
PM7_Ionization_Energy_ev	13.724
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-9.513
PM7_Electronigativity_ev	9.513
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	10.745329969128473
OPENEYE_Name	[(1~{R})-2-[6-[[(2~{S})-2-azaniumyl-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]hexylamino]-1-[(4-hydroxy-2,6-dimethyl-phenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1c(c(c(cc1O)C)CC(C(=O)NCCCCCCNC(=O)C(Cc2c(cc(cc2C)O)C)[NH3+])[NH3+])C
Canonical_SMILES	[NH3+][C@H](C(=O)NCCCCCCNC(=O)[C@@H](Cc1c(C)cc(cc1C)O)[NH3+])Cc1c(C)cc(cc1C)O
InChI	1/C28H42N4O4/c1-17-11-21(33)12-18(2)23(17)15-25(29)27(35)31-9-7-5-6-8-10-32-28(36)26(30)16-24-19(3)13-22(34)14-20(24)4/h11-14,25-26,33-34H,5-10,15-16,29-30H2,1-4H3,(H,31,35)(H,32,36)/p+2/fC28H44N4O4/h29-32H/q+2
InChI_3D	1S/C28H42N4O4/c1-17-11-21(33)12-18(2)23(17)15-25(29)27(35)31-9-7-5-6-8-10-32-28(36)26(30)16-24-19(3)13-22(34)14-20(24)4/h11-14,25-26,33-34H,5-10,15-16,29-30H2,1-4H3,(H,31,35)(H,32,36)/p+2/t25-,26+
AuxInfo	1/1/N:15,16,17,18,21,22,23,24,25,26,1,2,3,4,19,20,5,6,7,8,11,12,9,10,27,28,13,14,29,30,31,32,35,36,33,34/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)(35,36)/gE:(1,2)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;s5;s6;s7;s8;s9;s10;;s21;s21;s22;s23;s24;s13s19;s14s20;s27;s28;s13s25;s14s26;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;s25;s26;s26;s27;s28;s29;s29;s30;s30;s31;s32;s35;s36;s29;s30;/rC:-.8675,1.5027,0;.8675,1.5027,0;-8.8687,-7.5015,0;-8.8687,-5.7665,0;-.8675,.4975,0;.8675,.4975,0;-7.8635,-7.5015,0;-7.8635,-5.7665,0;;-7.366,-6.634,0;0,2.0104,0;-9.3764,-6.634,0;0,-3,0;-4.366,-6.634,0;-1.7328,-.0038,0;1.7328,-.0038,0;-7.3623,-8.3668,0;-7.3623,-4.9012,0;0,-1,0;-6.366,-6.634,0;-.866,-6.5,0;-.866,-7.5,0;-.866,-5.5,0;-1.866,-7.5,0;-.866,-4.5,0;-2.866,-7.5,0;0,-2,0;-5.366,-6.634,0;1,-2,0;-5.366,-5.634,0;-.866,-3.5,0;-3.866,-7.5,0;.866,-3.5,0;-3.866,-5.7679,0;0,3.0104,0;-10.3764,-6.634,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.1174,-7.9352,0;-9.1174,-5.3327,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-7.7949,-8.6174,0;-7.1116,-8.7994,0;-6.9296,-8.1161,0;-7.7949,-4.6505,0;-6.9296,-5.1518,0;-7.1116,-4.4685,0;.5,-1,0;-.5,-1,0;-6.366,-6.134,0;-6.366,-7.134,0;-.366,-6.5,0;-1.366,-6.5,0;-.866,-8,0;-.366,-7.5,0;-.366,-5.5,0;-1.366,-5.5,0;-1.866,-7,0;-1.866,-8,0;-.366,-4.5,0;-1.366,-4.5,0;-2.866,-7,0;-2.866,-8,0;-.5,-2,0;-5.366,-7.134,0;1,-1.5,0;1,-2.5,0;-4.866,-5.634,0;-5.866,-5.634,0;-1.299,-3.25,0;-4.116,-7.933,0;-.433,3.2604,0;-10.6264,-7.067,0;1.5,-2,0;-5.366,-5.134,0;
Duplicates	CHEMBL108808_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108808_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108808_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108808_p7.sdf