CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110703_p7 (11578)

Formula C₂₉H₄₀N₃O₆

MW 526.65

InChIKey YFIDWYHXSQKIDQ-WHPXIUAHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.47

logP 2.6552

PSA 133.76

MR 147.196

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.71024

PM7_Total_Energy_ev -6425.53476

PM7_Electronic_Energy_ev -59253.07477

PM7_Dipole_Debye 32.45523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.298

PM7_LUMO_Energy_ev -3.626

PM7_COSMO_Area_square_ang 566.98

PM7_COSMO_Volue_cubic_ang 660.65

PM7_Electron_Affinity_ev 3.626

PM7_Ionization_Energy_ev 10.298

PM7_Energy_Gap_ev 6.672

PM7_Global_Hardness_ev 3.336

PM7_Global_Softness_ev 0.2997601918465228

PM7_Chemical_Potential_ev -6.962

PM7_Electronigativity_ev 6.962

PM7_Back_Donation_Energy_ev -0.834

PM7_Electrophilicity_ev 7.264604916067146

OPENEYE_Name [(1~{R},2~{S})-2-hydroxy-3-oxo-1-(2-phenylethyl)-3-[[4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]cyclohexyl]amino]propyl]ammonium

SMILES c1ccc(cc1)CCC(C(C(=O)NC2CCC(CC2)NC(=O)C=Cc3cc(c(c(c3)OC)OC)OC)O)[NH3+]

Canonical_SMILES COc1c(OC)cc(cc1OC)/C=C/C(=O)N[C@@H]1CC[C@H](CC1)NC(=O)[C@H]([C@@H](CCc1ccccc1)[NH3+])O

InChI 1/C29H39N3O6/c1-36-24-17-20(18-25(37-2)28(24)38-3)10-16-26(33)31-21-11-13-22(14-12-21)32-29(35)27(34)23(30)15-9-19-7-5-4-6-8-19/h4-8,10,16-18,21-23,27,34H,9,11-15,30H2,1-3H3,(H,31,33)(H,32,35)/p+1/fC29H40N3O6/h30-32H/q+1

InChI_3D 1S/C29H39N3O6/c1-36-24-17-20(18-25(37-2)28(24)38-3)10-16-26(33)31-21-11-13-22(14-12-21)32-29(35)27(34)23(30)15-9-19-7-5-4-6-8-19/h4-8,10,16-18,21-23,27,34H,9,11-15,30H2,1-3H3,(H,31,33)(H,32,35)/p+1/b16-10+/t21-,22-,23-,27+/m1/s1

AuxInfo 1/1/N:23,24,25,1,2,3,4,5,26,13,17,18,19,20,27,14,6,7,9,8,21,22,29,10,11,15,28,12,16,30,31,32,33,35,34,36,37,38/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(24,25)(36,37)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;w13;s14;;;;s17;s18;s17s18;s19s20;;;;s9;s26;s16;s27s28;s29;s15s21;s16s22;d15;d16;s28;s10s23;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;s32;s35;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.8811,14.2645,0;7.1807,12.5555,0;6.5409,13.3241,0;0,2.0104,0;7.8713,14.438,0;8.1708,12.7291,0;8.5211,13.6712,0;5.5559,13.1514,0;5.213,12.2121,0;4.228,12.0394,0;0,7.0104,0;1.1773,10.9764,0;2.5042,9.8585,0;.5297,10.2076,0;1.8566,9.0898,0;2.1613,10.7979,0;.866,9.2604,0;7.5672,16.1432,0;8.4649,11.0222,0;10.1481,13.0772,0;0,3.0104,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;-1,5.0104,0;3.885,11.1001,0;.866,7.5104,0;3.586,12.8061,0;-.866,7.5104,0;1,6.0104,0;8.2114,15.3784,0;8.8106,11.9605,0;9.5061,13.8439,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5596,14.6474,0;7.0086,12.0861,0;5.2349,13.5348,0;5.534,11.8287,0;1.3502,11.4455,0;.7451,11.2276,0;2.8252,9.4752,0;2.9372,10.1085,0;.2098,10.5919,0;.0952,9.9602,0;1.6865,8.6196,0;2.2896,8.8398,0;2.1628,11.2979,0;.3733,9.1755,0;7.1848,15.821,0;7.9495,16.4653,0;7.245,16.5256,0;7.9957,11.195,0;8.934,10.8493,0;8.292,10.553,0;9.7648,12.7562,0;10.5315,13.3982,0;10.4691,12.6939,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,6.0104,0;.5,5.0104,0;-1,4.5104,0;-1,5.5104,0;4.206,10.7167,0;1.299,7.2604,0;1.25,5.5774,0;-1.5,5.0104,0;

Duplicates CHEMBL110703_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110703_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110703_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110703_p7.sdf

Formula	C₂₉H₄₀N₃O₆
MW	526.65
InChIKey	YFIDWYHXSQKIDQ-WHPXIUAHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.47
logP	2.6552
PSA	133.76
MR	147.196
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.71024
PM7_Total_Energy_ev	-6425.53476
PM7_Electronic_Energy_ev	-59253.07477
PM7_Dipole_Debye	32.45523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.298
PM7_LUMO_Energy_ev	-3.626
PM7_COSMO_Area_square_ang	566.98
PM7_COSMO_Volue_cubic_ang	660.65
PM7_Electron_Affinity_ev	3.626
PM7_Ionization_Energy_ev	10.298
PM7_Energy_Gap_ev	6.672
PM7_Global_Hardness_ev	3.336
PM7_Global_Softness_ev	0.2997601918465228
PM7_Chemical_Potential_ev	-6.962
PM7_Electronigativity_ev	6.962
PM7_Back_Donation_Energy_ev	-0.834
PM7_Electrophilicity_ev	7.264604916067146
OPENEYE_Name	[(1~{R},2~{S})-2-hydroxy-3-oxo-1-(2-phenylethyl)-3-[[4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]cyclohexyl]amino]propyl]ammonium
SMILES	c1ccc(cc1)CCC(C(C(=O)NC2CCC(CC2)NC(=O)C=Cc3cc(c(c(c3)OC)OC)OC)O)[NH3+]
Canonical_SMILES	COc1c(OC)cc(cc1OC)/C=C/C(=O)N[C@@H]1CC[C@H](CC1)NC(=O)[C@H]([C@@H](CCc1ccccc1)[NH3+])O
InChI	1/C29H39N3O6/c1-36-24-17-20(18-25(37-2)28(24)38-3)10-16-26(33)31-21-11-13-22(14-12-21)32-29(35)27(34)23(30)15-9-19-7-5-4-6-8-19/h4-8,10,16-18,21-23,27,34H,9,11-15,30H2,1-3H3,(H,31,33)(H,32,35)/p+1/fC29H40N3O6/h30-32H/q+1
InChI_3D	1S/C29H39N3O6/c1-36-24-17-20(18-25(37-2)28(24)38-3)10-16-26(33)31-21-11-13-22(14-12-21)32-29(35)27(34)23(30)15-9-19-7-5-4-6-8-19/h4-8,10,16-18,21-23,27,34H,9,11-15,30H2,1-3H3,(H,31,33)(H,32,35)/p+1/b16-10+/t21-,22-,23-,27+/m1/s1
AuxInfo	1/1/N:23,24,25,1,2,3,4,5,26,13,17,18,19,20,27,14,6,7,9,8,21,22,29,10,11,15,28,12,16,30,31,32,33,35,34,36,37,38/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(24,25)(36,37)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;w13;s14;;;;s17;s18;s17s18;s19s20;;;;s9;s26;s16;s27s28;s29;s15s21;s16s22;d15;d16;s28;s10s23;s11s24;s12s25;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s31;s32;s35;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.8811,14.2645,0;7.1807,12.5555,0;6.5409,13.3241,0;0,2.0104,0;7.8713,14.438,0;8.1708,12.7291,0;8.5211,13.6712,0;5.5559,13.1514,0;5.213,12.2121,0;4.228,12.0394,0;0,7.0104,0;1.1773,10.9764,0;2.5042,9.8585,0;.5297,10.2076,0;1.8566,9.0898,0;2.1613,10.7979,0;.866,9.2604,0;7.5672,16.1432,0;8.4649,11.0222,0;10.1481,13.0772,0;0,3.0104,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;-1,5.0104,0;3.885,11.1001,0;.866,7.5104,0;3.586,12.8061,0;-.866,7.5104,0;1,6.0104,0;8.2114,15.3784,0;8.8106,11.9605,0;9.5061,13.8439,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5596,14.6474,0;7.0086,12.0861,0;5.2349,13.5348,0;5.534,11.8287,0;1.3502,11.4455,0;.7451,11.2276,0;2.8252,9.4752,0;2.9372,10.1085,0;.2098,10.5919,0;.0952,9.9602,0;1.6865,8.6196,0;2.2896,8.8398,0;2.1628,11.2979,0;.3733,9.1755,0;7.1848,15.821,0;7.9495,16.4653,0;7.245,16.5256,0;7.9957,11.195,0;8.934,10.8493,0;8.292,10.553,0;9.7648,12.7562,0;10.5315,13.3982,0;10.4691,12.6939,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,6.0104,0;.5,5.0104,0;-1,4.5104,0;-1,5.5104,0;4.206,10.7167,0;1.299,7.2604,0;1.25,5.5774,0;-1.5,5.0104,0;
Duplicates	CHEMBL110703_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110703_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110703_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110703_p7.sdf