CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110292_p7 (11122)

Formula C₂₉H₃₄N₃O₆

MW 520.6

InChIKey FLYMRXATNUIQFF-SGIJLJBYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 74

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 3.53

logP 3.053

PSA 133.76

MR 148.19

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.82568

PM7_Total_Energy_ev -6343.52893

PM7_Electronic_Energy_ev -55494.03438

PM7_Dipole_Debye 31.77664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.387

PM7_LUMO_Energy_ev -3.641

PM7_COSMO_Area_square_ang 558.71

PM7_COSMO_Volue_cubic_ang 632.54

PM7_Electron_Affinity_ev 3.641

PM7_Ionization_Energy_ev 10.387

PM7_Energy_Gap_ev 6.746

PM7_Global_Hardness_ev 3.373

PM7_Global_Softness_ev 0.2964719833975689

PM7_Chemical_Potential_ev -7.014

PM7_Electronigativity_ev 7.014

PM7_Back_Donation_Energy_ev -0.84325

PM7_Electrophilicity_ev 7.292646901867774

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]anilino]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)Nc1ccc(cc1)NC(=O)[C@H]([C@@H](CCc1ccccc1)[NH3+])O

InChI 1/C29H33N3O6/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/h4-8,10-14,16-18,23,27,34H,9,15,30H2,1-3H3,(H,31,33)(H,32,35)/p+1/fC29H34N3O6/h30-32H/q+1

InChI_3D 1S/C29H33N3O6/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/h4-8,10-14,16-18,23,27,34H,9,15,30H2,1-3H3,(H,31,33)(H,32,35)/p+1/b16-10+/t23-,27+/m1/s1

AuxInfo 1/1/N:23,24,25,1,2,3,4,5,26,19,6,7,8,9,27,20,10,11,13,12,14,15,29,16,17,21,28,18,22,30,31,32,33,35,34,36,37,38/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(24,25)(36,37)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10s11;d4s5;s6d7;s8d9;s10;d11;d16s17;s12;w19;s20;;;;;s13;s26;s22;s27s28;s29;s14s21;s15s22;d21;d22;s28;s16s23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;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;.0015,10.0233,0;-1.7335,10.0233,0;.0015,9.0181,0;-1.7335,9.0181,0;-3.4656,15.0183,0;-1.7306,15.0183,0;-2.5981,14.5208,0;0,2.0104,0;-.866,10.5208,0;-.866,8.5104,0;-3.4656,16.0235,0;-1.7306,16.0235,0;-2.5981,16.5312,0;-2.5981,13.5208,0;-1.7321,13.0208,0;-1.7321,12.0208,0;0,7.0104,0;-5.1976,16.0184,0;.0015,16.0184,0;-3.4641,18.0312,0;0,3.0104,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;-1,5.0104,0;-.866,11.5208,0;-.866,7.5104,0;-2.5981,11.5208,0;.866,7.5104,0;1,6.0104,0;-4.3331,16.5209,0;-.8631,16.5209,0;-2.5981,17.5312,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,10.2739,0;-2.1662,10.2739,0;.4352,8.7694,0;-2.1673,8.7694,0;-3.8982,14.7677,0;-1.2979,14.7677,0;-3.0311,13.2708,0;-1.299,13.2708,0;-4.9463,15.5861,0;-5.4489,16.4507,0;-5.6299,15.7671,0;-.2498,15.5861,0;.2527,16.4507,0;.4337,15.7671,0;-3.7141,17.5982,0;-3.2141,18.4642,0;-3.8971,18.2812,0;-.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;-.433,11.7708,0;-1.299,7.2604,0;1.25,6.4434,0;-1.5,5.0104,0;

Duplicates CHEMBL110292_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110292_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110292_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110292_p7.sdf

Formula	C₂₉H₃₄N₃O₆
MW	520.6
InChIKey	FLYMRXATNUIQFF-SGIJLJBYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	74
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	3.53
logP	3.053
PSA	133.76
MR	148.19
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.82568
PM7_Total_Energy_ev	-6343.52893
PM7_Electronic_Energy_ev	-55494.03438
PM7_Dipole_Debye	31.77664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.387
PM7_LUMO_Energy_ev	-3.641
PM7_COSMO_Area_square_ang	558.71
PM7_COSMO_Volue_cubic_ang	632.54
PM7_Electron_Affinity_ev	3.641
PM7_Ionization_Energy_ev	10.387
PM7_Energy_Gap_ev	6.746
PM7_Global_Hardness_ev	3.373
PM7_Global_Softness_ev	0.2964719833975689
PM7_Chemical_Potential_ev	-7.014
PM7_Electronigativity_ev	7.014
PM7_Back_Donation_Energy_ev	-0.84325
PM7_Electrophilicity_ev	7.292646901867774
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]anilino]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)Nc1ccc(cc1)NC(=O)[C@H]([C@@H](CCc1ccccc1)[NH3+])O
InChI	1/C29H33N3O6/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/h4-8,10-14,16-18,23,27,34H,9,15,30H2,1-3H3,(H,31,33)(H,32,35)/p+1/fC29H34N3O6/h30-32H/q+1
InChI_3D	1S/C29H33N3O6/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/h4-8,10-14,16-18,23,27,34H,9,15,30H2,1-3H3,(H,31,33)(H,32,35)/p+1/b16-10+/t23-,27+/m1/s1
AuxInfo	1/1/N:23,24,25,1,2,3,4,5,26,19,6,7,8,9,27,20,10,11,13,12,14,15,29,16,17,21,28,18,22,30,31,32,33,35,34,36,37,38/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(24,25)(36,37)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10s11;d4s5;s6d7;s8d9;s10;d11;d16s17;s12;w19;s20;;;;;s13;s26;s22;s27s28;s29;s14s21;s15s22;d21;d22;s28;s16s23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;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;.0015,10.0233,0;-1.7335,10.0233,0;.0015,9.0181,0;-1.7335,9.0181,0;-3.4656,15.0183,0;-1.7306,15.0183,0;-2.5981,14.5208,0;0,2.0104,0;-.866,10.5208,0;-.866,8.5104,0;-3.4656,16.0235,0;-1.7306,16.0235,0;-2.5981,16.5312,0;-2.5981,13.5208,0;-1.7321,13.0208,0;-1.7321,12.0208,0;0,7.0104,0;-5.1976,16.0184,0;.0015,16.0184,0;-3.4641,18.0312,0;0,3.0104,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;-1,5.0104,0;-.866,11.5208,0;-.866,7.5104,0;-2.5981,11.5208,0;.866,7.5104,0;1,6.0104,0;-4.3331,16.5209,0;-.8631,16.5209,0;-2.5981,17.5312,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,10.2739,0;-2.1662,10.2739,0;.4352,8.7694,0;-2.1673,8.7694,0;-3.8982,14.7677,0;-1.2979,14.7677,0;-3.0311,13.2708,0;-1.299,13.2708,0;-4.9463,15.5861,0;-5.4489,16.4507,0;-5.6299,15.7671,0;-.2498,15.5861,0;.2527,16.4507,0;.4337,15.7671,0;-3.7141,17.5982,0;-3.2141,18.4642,0;-3.8971,18.2812,0;-.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;-.433,11.7708,0;-1.299,7.2604,0;1.25,6.4434,0;-1.5,5.0104,0;
Duplicates	CHEMBL110292_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110292_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110292_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110292_p7.sdf