CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192227 (2534601)

Formula C₂₉H₃₄N₂O₆

MW 506.6

InChIKey WLKCSZFQSZHNCW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.14

logP 4.6895

PSA 97.93

MR 145.341

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.34876

PM7_Total_Energy_ev -6164.8928

PM7_Electronic_Energy_ev -62508.24041

PM7_Dipole_Debye 5.63596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 499.68

PM7_COSMO_Volue_cubic_ang 625.78

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -4.31

PM7_Electronigativity_ev 4.31

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 2.3383811681772406

OPENEYE_Name methyl (3~{S})-2-[(2~{R})-2-(3-methoxy-5-methyl-2-pentanoyl-phenoxy)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)CN(C(C3)C(=O)OC)C(=O)C(C)Oc4cc(cc(c4C(=O)CCCC)OC)C

Canonical_SMILES CCCCC(=O)c1c(cc(cc1OC)C)O[C@@H](C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3)C

InChI 1/C29H34N2O6/c1-6-7-12-24(32)27-25(35-4)13-17(2)14-26(27)37-18(3)28(33)31-16-22-20(15-23(31)29(34)36-5)19-10-8-9-11-21(19)30-22/h8-11,13-14,18,23,30H,6-7,12,15-16H2,1-5H3

InChI_3D 1S/C29H34N2O6/c1-6-7-12-24(32)27-25(35-4)13-17(2)14-26(27)37-18(3)28(33)31-16-22-20(15-23(31)29(34)36-5)19-10-8-9-11-21(19)30-22/h8-11,13-14,18,23,30H,6-7,12,15-16H2,1-5H3/t18-,23+/m1/s1

AuxInfo 1/0/N:22,21,23,24,25,27,28,1,2,3,4,26,5,6,18,19,10,29,7,9,11,14,20,15,12,13,8,17,16,30,31,32,34,33,35,37,36/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;s7;d5s6;d4s7;s5d8;d6s8;d9;s8;;;s9;s14;s16s18;s10;;;;;s15;s22;s26s27;s17s23;s11s14;s17s19s20;d15;d16;d17;s12s24;s13s29;s16s25;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;6.9562,4.9332,0;6.4226,3.2821,0;1.6513,.5386,0;8.1191,3.6455,0;2.6563,.5419,0;6.2121,4.265,0;1.3429,1.4971,0;7.9086,4.6284,0;7.3772,2.9673,0;2.9705,1.497,0;9.0716,3.3407,0;5.2998,-.1378,0;6.3313,1.328,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;5.261,4.574,0;9.9208,-.5681,0;7.6718,-.1562,0;8.4389,6.2772,0;5.0588,-1.853,0;9.2839,2.3635,0;9.7085,.4091,0;9.4962,1.3863,0;7.0016,.5859,0;2.1552,2.0893,0;4.6201,.9615,0;9.8117,4.0132,0;5.9154,.6502,0;6.6388,2.2795,0;8.6498,5.2997,0;7.7437,1.2562,0;5.6744,-1.065,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;6.8515,5.4221,0;6.0506,2.9481,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.3263,-.4984,0;5.4155,5.0495,0;5.1065,4.0984,0;4.7855,4.7284,0;9.4322,-.6742,0;10.4094,-.4619,0;10.0269,-1.0567,0;8.0429,.1789,0;7.3008,-.4914,0;8.007,-.5273,0;7.9502,6.1718,0;8.9277,6.3827,0;8.3335,6.766,0;5.4528,-2.1609,0;4.6648,-1.5452,0;4.7509,-2.2471,0;8.7953,2.2574,0;9.7725,2.4697,0;10.1971,.5153,0;9.2199,.303,0;9.0076,1.2802,0;9.9848,1.4925,0;6.6305,.2507,0;2.1548,2.5893,0;

Duplicates CHEMBL5192227

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192227.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192227.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192227.sdf

Formula	C₂₉H₃₄N₂O₆
MW	506.6
InChIKey	WLKCSZFQSZHNCW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.14
logP	4.6895
PSA	97.93
MR	145.341
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.34876
PM7_Total_Energy_ev	-6164.8928
PM7_Electronic_Energy_ev	-62508.24041
PM7_Dipole_Debye	5.63596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	499.68
PM7_COSMO_Volue_cubic_ang	625.78
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-4.31
PM7_Electronigativity_ev	4.31
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	2.3383811681772406
OPENEYE_Name	methyl (3~{S})-2-[(2~{R})-2-(3-methoxy-5-methyl-2-pentanoyl-phenoxy)propanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)CN(C(C3)C(=O)OC)C(=O)C(C)Oc4cc(cc(c4C(=O)CCCC)OC)C
Canonical_SMILES	CCCCC(=O)c1c(cc(cc1OC)C)O[C@@H](C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3)C
InChI	1/C29H34N2O6/c1-6-7-12-24(32)27-25(35-4)13-17(2)14-26(27)37-18(3)28(33)31-16-22-20(15-23(31)29(34)36-5)19-10-8-9-11-21(19)30-22/h8-11,13-14,18,23,30H,6-7,12,15-16H2,1-5H3
InChI_3D	1S/C29H34N2O6/c1-6-7-12-24(32)27-25(35-4)13-17(2)14-26(27)37-18(3)28(33)31-16-22-20(15-23(31)29(34)36-5)19-10-8-9-11-21(19)30-22/h8-11,13-14,18,23,30H,6-7,12,15-16H2,1-5H3/t18-,23+/m1/s1
AuxInfo	1/0/N:22,21,23,24,25,27,28,1,2,3,4,26,5,6,18,19,10,29,7,9,11,14,20,15,12,13,8,17,16,30,31,32,34,33,35,37,36/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;s7;d5s6;d4s7;s5d8;d6s8;d9;s8;;;s9;s14;s16s18;s10;;;;;s15;s22;s26s27;s17s23;s11s14;s17s19s20;d15;d16;d17;s12s24;s13s29;s16s25;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;6.9562,4.9332,0;6.4226,3.2821,0;1.6513,.5386,0;8.1191,3.6455,0;2.6563,.5419,0;6.2121,4.265,0;1.3429,1.4971,0;7.9086,4.6284,0;7.3772,2.9673,0;2.9705,1.497,0;9.0716,3.3407,0;5.2998,-.1378,0;6.3313,1.328,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;5.261,4.574,0;9.9208,-.5681,0;7.6718,-.1562,0;8.4389,6.2772,0;5.0588,-1.853,0;9.2839,2.3635,0;9.7085,.4091,0;9.4962,1.3863,0;7.0016,.5859,0;2.1552,2.0893,0;4.6201,.9615,0;9.8117,4.0132,0;5.9154,.6502,0;6.6388,2.2795,0;8.6498,5.2997,0;7.7437,1.2562,0;5.6744,-1.065,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;6.8515,5.4221,0;6.0506,2.9481,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.3263,-.4984,0;5.4155,5.0495,0;5.1065,4.0984,0;4.7855,4.7284,0;9.4322,-.6742,0;10.4094,-.4619,0;10.0269,-1.0567,0;8.0429,.1789,0;7.3008,-.4914,0;8.007,-.5273,0;7.9502,6.1718,0;8.9277,6.3827,0;8.3335,6.766,0;5.4528,-2.1609,0;4.6648,-1.5452,0;4.7509,-2.2471,0;8.7953,2.2574,0;9.7725,2.4697,0;10.1971,.5153,0;9.2199,.303,0;9.0076,1.2802,0;9.9848,1.4925,0;6.6305,.2507,0;2.1548,2.5893,0;
Duplicates	CHEMBL5192227
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192227.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192227.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192227.sdf