CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108398_p7 (8979)

Formula C₃₀H₃₆N₃O₆

MW 534.63

InChIKey MMXWRCTYQIIKSU-UEPYNMTCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 77

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 3.83

logP 3.3614

PSA 133.76

MR 153.156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.70376

PM7_Total_Energy_ev -6493.61459

PM7_Electronic_Energy_ev -58559.25622

PM7_Dipole_Debye 31.39549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.369

PM7_LUMO_Energy_ev -3.604

PM7_COSMO_Area_square_ang 569.13

PM7_COSMO_Volue_cubic_ang 654.61

PM7_Electron_Affinity_ev 3.604

PM7_Ionization_Energy_ev 10.369

PM7_Energy_Gap_ev 6.765

PM7_Global_Hardness_ev 3.3825

PM7_Global_Softness_ev 0.29563932002956395

PM7_Chemical_Potential_ev -6.9865

PM7_Electronigativity_ev 6.9865

PM7_Back_Donation_Energy_ev -0.845625

PM7_Electrophilicity_ev 7.21525236511456

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

SMILES c1ccc(cc1)CCC(C(C(=O)Nc2ccc(cc2C)NC(=O)C=Cc3cc(c(c(c3)OC)OC)OC)O)[NH3+]

Canonical_SMILES COc1c(OC)cc(cc1OC)/C=C/C(=O)Nc1ccc(c(c1)C)NC(=O)[C@H]([C@@H](CCc1ccccc1)[NH3+])O

InChI 1/C30H35N3O6/c1-19-16-22(32-27(34)15-11-21-17-25(37-2)29(39-4)26(18-21)38-3)12-14-24(19)33-30(36)28(35)23(31)13-10-20-8-6-5-7-9-20/h5-9,11-12,14-18,23,28,35H,10,13,31H2,1-4H3,(H,32,34)(H,33,36)/p+1/fC30H36N3O6/h31-33H/q+1

InChI_3D 1S/C30H35N3O6/c1-19-16-22(32-27(34)15-11-21-17-25(37-2)29(39-4)26(18-21)38-3)12-14-24(19)33-30(36)28(35)23(31)13-10-20-8-6-5-7-9-20/h5-9,11-12,14-18,23,28,35H,10,13,31H2,1-4H3,(H,32,34)(H,33,36)/p+1/b15-11+/t23-,28+/m1/s1

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,5,27,19,6,28,7,20,10,8,9,13,12,11,14,30,15,16,17,21,29,18,22,31,32,33,34,36,35,37,38,39/E:(2,3)(6,7)(8,9)(17,18)(25,26)(37,38)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d8s9;d4s5;s10;s6d10;s7d13;s8;d9;d16s17;s11;w19;s20;;s13;;;;s12;s27;s22;s28s29;s30;s14s21;s15s22;d21;d22;s29;s16s24;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s33;s36;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6085,5.5027,0;-1.738,6.0053,0;-8.6678,6.0077,0;-7.8003,4.5052,0;-3.476,7.0052,0;-7.8032,5.5052,0;0,2.0104,0;-2.6055,7.5078,0;-3.4731,6.0052,0;-1.7321,7.0104,0;-9.5384,5.5051,0;-8.6709,4.0026,0;-9.5443,4.5,0;-6.9372,6.0052,0;-6.0712,5.5052,0;-5.2052,6.0052,0;0,7.0104,0;-2.6084,8.5078,0;-10.4,7.0077,0;-7.8004,2.5051,0;-10.4103,3,0;0,3.0104,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;-1,5.0104,0;-4.3391,5.5052,0;-.866,7.5104,0;-5.2052,7.0052,0;.866,7.5104,0;1,6.0104,0;-10.4029,6.0077,0;-8.6679,3.0026,0;-10.4103,4,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6092,5.0027,0;-1.3057,5.754,0;-8.6671,6.5077,0;-7.367,4.2558,0;-3.9094,7.2546,0;-6.9372,6.5052,0;-6.0712,5.0052,0;-2.1084,8.5093,0;-3.1084,8.5063,0;-2.6099,9.0078,0;-9.9,7.0062,0;-10.9,7.0092,0;-10.3985,7.5077,0;-8.0491,2.0714,0;-7.5517,2.9389,0;-7.3667,2.2564,0;-9.9103,3,0;-10.9103,3,0;-10.4103,2.5,0;-.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;-4.3391,5.0052,0;-.866,8.0104,0;1.25,6.4434,0;-1.5,5.0104,0;

Duplicates CHEMBL108398_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108398_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108398_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108398_p7.sdf

Formula	C₃₀H₃₆N₃O₆
MW	534.63
InChIKey	MMXWRCTYQIIKSU-UEPYNMTCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	77
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	3.83
logP	3.3614
PSA	133.76
MR	153.156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.70376
PM7_Total_Energy_ev	-6493.61459
PM7_Electronic_Energy_ev	-58559.25622
PM7_Dipole_Debye	31.39549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.369
PM7_LUMO_Energy_ev	-3.604
PM7_COSMO_Area_square_ang	569.13
PM7_COSMO_Volue_cubic_ang	654.61
PM7_Electron_Affinity_ev	3.604
PM7_Ionization_Energy_ev	10.369
PM7_Energy_Gap_ev	6.765
PM7_Global_Hardness_ev	3.3825
PM7_Global_Softness_ev	0.29563932002956395
PM7_Chemical_Potential_ev	-6.9865
PM7_Electronigativity_ev	6.9865
PM7_Back_Donation_Energy_ev	-0.845625
PM7_Electrophilicity_ev	7.21525236511456
OPENEYE_Name	[(1~{R},2~{S})-2-hydroxy-3-[2-methyl-4-[[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxo-1-(2-phenylethyl)propyl]ammonium
SMILES	c1ccc(cc1)CCC(C(C(=O)Nc2ccc(cc2C)NC(=O)C=Cc3cc(c(c(c3)OC)OC)OC)O)[NH3+]
Canonical_SMILES	COc1c(OC)cc(cc1OC)/C=C/C(=O)Nc1ccc(c(c1)C)NC(=O)[C@H]([C@@H](CCc1ccccc1)[NH3+])O
InChI	1/C30H35N3O6/c1-19-16-22(32-27(34)15-11-21-17-25(37-2)29(39-4)26(18-21)38-3)12-14-24(19)33-30(36)28(35)23(31)13-10-20-8-6-5-7-9-20/h5-9,11-12,14-18,23,28,35H,10,13,31H2,1-4H3,(H,32,34)(H,33,36)/p+1/fC30H36N3O6/h31-33H/q+1
InChI_3D	1S/C30H35N3O6/c1-19-16-22(32-27(34)15-11-21-17-25(37-2)29(39-4)26(18-21)38-3)12-14-24(19)33-30(36)28(35)23(31)13-10-20-8-6-5-7-9-20/h5-9,11-12,14-18,23,28,35H,10,13,31H2,1-4H3,(H,32,34)(H,33,36)/p+1/b15-11+/t23-,28+/m1/s1
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,5,27,19,6,28,7,20,10,8,9,13,12,11,14,30,15,16,17,21,29,18,22,31,32,33,34,36,35,37,38,39/E:(2,3)(6,7)(8,9)(17,18)(25,26)(37,38)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d8s9;d4s5;s10;s6d10;s7d13;s8;d9;d16s17;s11;w19;s20;;s13;;;;s12;s27;s22;s28s29;s30;s14s21;s15s22;d21;d22;s29;s16s24;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s33;s36;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6085,5.5027,0;-1.738,6.0053,0;-8.6678,6.0077,0;-7.8003,4.5052,0;-3.476,7.0052,0;-7.8032,5.5052,0;0,2.0104,0;-2.6055,7.5078,0;-3.4731,6.0052,0;-1.7321,7.0104,0;-9.5384,5.5051,0;-8.6709,4.0026,0;-9.5443,4.5,0;-6.9372,6.0052,0;-6.0712,5.5052,0;-5.2052,6.0052,0;0,7.0104,0;-2.6084,8.5078,0;-10.4,7.0077,0;-7.8004,2.5051,0;-10.4103,3,0;0,3.0104,0;0,4.0104,0;0,6.0104,0;0,5.0104,0;-1,5.0104,0;-4.3391,5.5052,0;-.866,7.5104,0;-5.2052,7.0052,0;.866,7.5104,0;1,6.0104,0;-10.4029,6.0077,0;-8.6679,3.0026,0;-10.4103,4,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6092,5.0027,0;-1.3057,5.754,0;-8.6671,6.5077,0;-7.367,4.2558,0;-3.9094,7.2546,0;-6.9372,6.5052,0;-6.0712,5.0052,0;-2.1084,8.5093,0;-3.1084,8.5063,0;-2.6099,9.0078,0;-9.9,7.0062,0;-10.9,7.0092,0;-10.3985,7.5077,0;-8.0491,2.0714,0;-7.5517,2.9389,0;-7.3667,2.2564,0;-9.9103,3,0;-10.9103,3,0;-10.4103,2.5,0;-.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;-4.3391,5.0052,0;-.866,8.0104,0;1.25,6.4434,0;-1.5,5.0104,0;
Duplicates	CHEMBL108398_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108398_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108398_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108398_p7.sdf