CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109204_p7 (9873)

Formula C₂₄H₃₆N₄O₄

MW 444.57

InChIKey KLNHGSFLGAYBKI-WNOZJGRRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 4

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 0.15

logP 0.3518

PSA 153.94

MR 127.388

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.64019

PM7_Total_Energy_ev -5346.87935

PM7_Electronic_Energy_ev -54210.01785

PM7_Dipole_Debye 14.54607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.838

PM7_LUMO_Energy_ev -5.807

PM7_COSMO_Area_square_ang 407.98

PM7_COSMO_Volue_cubic_ang 574.33

PM7_Electron_Affinity_ev 5.807

PM7_Ionization_Energy_ev 13.838

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -9.8225

PM7_Electronigativity_ev 9.8225

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 12.01363544390487

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

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

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

InChI 1/C24H34N4O4/c1-13-7-17(29)8-14(2)19(13)11-21(25)23(31)27-5-6-28-24(32)22(26)12-20-15(3)9-18(30)10-16(20)4/h7-10,21-22,29-30H,5-6,11-12,25-26H2,1-4H3,(H,27,31)(H,28,32)/p+2/fC24H36N4O4/h25-28H/q+2

InChI_3D 1S/C24H34N4O4/c1-13-7-17(29)8-14(2)19(13)11-21(25)23(31)27-5-6-28-24(32)22(26)12-20-15(3)9-18(30)10-16(20)4/h7-10,21-22,29-30H,5-6,11-12,25-26H2,1-4H3,(H,27,31)(H,28,32)/p+2/t21-,22+

AuxInfo 1/1/N:15,16,17,18,21,22,1,2,3,4,19,20,5,6,7,8,11,12,9,10,23,24,13,14,25,26,27,28,31,32,29,30/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)/gE:(1,2)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;s5;s6;s7;s8;s9;s10;;s21;s13s19;s14s20;s23;s24;s13s21;s14s22;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;s24;s25;s25;s26;s26;s27;s28;s31;s32;s25;s26;/rC:-.8675,1.5027,0;.8675,1.5027,0;2.5996,-11.5027,0;.8646,-11.5027,0;-.8675,.4975,0;.8675,.4975,0;2.5996,-10.4975,0;.8646,-10.4975,0;;1.7321,-10,0;0,2.0104,0;1.7321,-12.0104,0;0,-3,0;1.7321,-7,0;-1.7328,-.0038,0;1.7328,-.0038,0;3.4648,-9.9962,0;-.0007,-9.9962,0;0,-1,0;1.7321,-9,0;.866,-4.5,0;.866,-5.5,0;0,-2,0;1.7321,-8,0;-1,-2,0;2.7321,-8,0;.866,-3.5,0;.866,-6.5,0;-.866,-3.5,0;2.5981,-6.5,0;0,3.0104,0;1.7321,-13.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-11.7514,0;.4308,-11.7514,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;3.7155,-10.4289,0;3.2142,-9.5636,0;3.8975,-9.7456,0;-.2514,-10.4289,0;.2499,-9.5636,0;-.4334,-9.7456,0;.5,-1,0;-.5,-1,0;1.2321,-9,0;2.2321,-9,0;.366,-4.5,0;1.366,-4.5,0;1.366,-5.5,0;.366,-5.5,0;.5,-2,0;1.2321,-8,0;-1,-2.5,0;-1,-1.5,0;2.7321,-7.5,0;2.7321,-8.5,0;1.299,-3.25,0;.433,-6.75,0;-.433,3.2604,0;2.1651,-13.2604,0;-1.5,-2,0;3.2321,-8,0;

Duplicates CHEMBL109204_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109204_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109204_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109204_p7.sdf

Formula	C₂₄H₃₆N₄O₄
MW	444.57
InChIKey	KLNHGSFLGAYBKI-WNOZJGRRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	4
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	0.15
logP	0.3518
PSA	153.94
MR	127.388
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.64019
PM7_Total_Energy_ev	-5346.87935
PM7_Electronic_Energy_ev	-54210.01785
PM7_Dipole_Debye	14.54607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.838
PM7_LUMO_Energy_ev	-5.807
PM7_COSMO_Area_square_ang	407.98
PM7_COSMO_Volue_cubic_ang	574.33
PM7_Electron_Affinity_ev	5.807
PM7_Ionization_Energy_ev	13.838
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-9.8225
PM7_Electronigativity_ev	9.8225
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	12.01363544390487
OPENEYE_Name	[(1~{R})-2-[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]ethylamino]-1-[(4-hydroxy-2,6-dimethyl-phenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1c(c(c(cc1O)C)CC(C(=O)NCCNC(=O)C(Cc2c(cc(cc2C)O)C)[NH3+])[NH3+])C
Canonical_SMILES	[NH3+][C@H](C(=O)NCCNC(=O)[C@@H](Cc1c(C)cc(cc1C)O)[NH3+])Cc1c(C)cc(cc1C)O
InChI	1/C24H34N4O4/c1-13-7-17(29)8-14(2)19(13)11-21(25)23(31)27-5-6-28-24(32)22(26)12-20-15(3)9-18(30)10-16(20)4/h7-10,21-22,29-30H,5-6,11-12,25-26H2,1-4H3,(H,27,31)(H,28,32)/p+2/fC24H36N4O4/h25-28H/q+2
InChI_3D	1S/C24H34N4O4/c1-13-7-17(29)8-14(2)19(13)11-21(25)23(31)27-5-6-28-24(32)22(26)12-20-15(3)9-18(30)10-16(20)4/h7-10,21-22,29-30H,5-6,11-12,25-26H2,1-4H3,(H,27,31)(H,28,32)/p+2/t21-,22+
AuxInfo	1/1/N:15,16,17,18,21,22,1,2,3,4,19,20,5,6,7,8,11,12,9,10,23,24,13,14,25,26,27,28,31,32,29,30/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)/gE:(1,2)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;s5;s6;s7;s8;s9;s10;;s21;s13s19;s14s20;s23;s24;s13s21;s14s22;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;s24;s25;s25;s26;s26;s27;s28;s31;s32;s25;s26;/rC:-.8675,1.5027,0;.8675,1.5027,0;2.5996,-11.5027,0;.8646,-11.5027,0;-.8675,.4975,0;.8675,.4975,0;2.5996,-10.4975,0;.8646,-10.4975,0;;1.7321,-10,0;0,2.0104,0;1.7321,-12.0104,0;0,-3,0;1.7321,-7,0;-1.7328,-.0038,0;1.7328,-.0038,0;3.4648,-9.9962,0;-.0007,-9.9962,0;0,-1,0;1.7321,-9,0;.866,-4.5,0;.866,-5.5,0;0,-2,0;1.7321,-8,0;-1,-2,0;2.7321,-8,0;.866,-3.5,0;.866,-6.5,0;-.866,-3.5,0;2.5981,-6.5,0;0,3.0104,0;1.7321,-13.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,-11.7514,0;.4308,-11.7514,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;3.7155,-10.4289,0;3.2142,-9.5636,0;3.8975,-9.7456,0;-.2514,-10.4289,0;.2499,-9.5636,0;-.4334,-9.7456,0;.5,-1,0;-.5,-1,0;1.2321,-9,0;2.2321,-9,0;.366,-4.5,0;1.366,-4.5,0;1.366,-5.5,0;.366,-5.5,0;.5,-2,0;1.2321,-8,0;-1,-2.5,0;-1,-1.5,0;2.7321,-7.5,0;2.7321,-8.5,0;1.299,-3.25,0;.433,-6.75,0;-.433,3.2604,0;2.1651,-13.2604,0;-1.5,-2,0;3.2321,-8,0;
Duplicates	CHEMBL109204_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109204_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109204_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109204_p7.sdf