CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186084 (2527912)

Formula C₂₉H₃₀N₂O₆

MW 502.57

InChIKey USKDWDUNHJEKIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

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 3.95

logP 4.3685

PSA 101.84

MR 144.856

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.13925

PM7_Total_Energy_ev -6110.36852

PM7_Electronic_Energy_ev -58260.71694

PM7_Dipole_Debye 7.2483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 500.41

PM7_COSMO_Volue_cubic_ang 603.64

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 3.0191410795087266

OPENEYE_Name methyl (3~{R})-2-[2-(4-butyl-7-methyl-2-oxo-chromen-5-yl)oxyacetyl]-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)COc4cc(cc5c4c(cc(=O)o5)CCCC)C

Canonical_SMILES CCCCc1cc(=O)oc2c1c(OCC(=O)N1Cc3[nH]c4c(c3C[C@@H]1C(=O)OC)cccc4)cc(c2)C

InChI 1/C29H30N2O6/c1-4-5-8-18-13-27(33)37-25-12-17(2)11-24(28(18)25)36-16-26(32)31-15-22-20(14-23(31)29(34)35-3)19-9-6-7-10-21(19)30-22/h6-7,9-13,23,30H,4-5,8,14-16H2,1-3H3

InChI_3D 1S/C29H30N2O6/c1-4-5-8-18-13-27(33)37-25-12-17(2)11-24(28(18)25)36-16-26(32)31-15-22-20(14-23(31)29(34)35-3)19-9-6-7-10-21(19)30-22/h6-7,9-13,23,30H,4-5,8,14-16H2,1-3H3/t23-/m1/s1

AuxInfo 1/0/N:24,23,25,28,29,1,2,26,3,4,6,5,15,20,21,27,10,16,7,9,11,14,22,13,12,19,17,8,18,30,31,34,32,33,37,36,35/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;s7;d5s6;d4s7;s5d8;d6s8;d9;;s8d15;s15;;;s9;s14;s18s20;s10;;;s16;s19;s24;s26s28;s11s14;s19s21s22;d17;d18;d19;s12s17;s13s27;s18s25;s1;s2;s3;s4;s5;s6;s15;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;4.1936,5.3082,0;4.565,3.6032,0;1.6513,.5386,0;5.8535,4.7666,0;2.6563,.5419,0;3.8906,4.3492,0;1.3429,1.4971,0;5.1793,5.5144,0;5.5427,3.8161,0;2.9705,1.497,0;7.1459,5.9318,0;6.833,4.9754,0;6.4715,6.6797,0;4.3684,-1.7477,0;5.5979,1.1709,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;2.9135,4.1363,0;9.5075,2.001,0;3.5533,-3.276,0;7.5016,4.2318,0;5.9055,2.1225,0;8.8389,2.7446,0;8.1703,3.4882,0;2.1552,2.0893,0;4.6201,.9615,0;6.7808,7.6306,0;5.2508,-2.2183,0;6.2682,.4288,0;5.4842,6.4711,0;6.213,3.074,0;3.5197,-2.2766,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.8582,5.679,0;4.4122,3.1271,0;7.635,6.0355,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;2.807,4.6249,0;3.0199,3.6478,0;2.4249,4.0299,0;9.1357,1.6667,0;9.8793,2.3353,0;9.8418,1.6292,0;3.0536,-3.2928,0;3.5702,-3.7757,0;4.0531,-3.2592,0;7.1298,3.8975,0;7.8734,4.5661,0;5.4297,2.2762,0;6.3812,1.9687,0;9.2107,3.0789,0;8.4671,2.4103,0;7.7985,3.1539,0;8.5421,3.8225,0;2.1548,2.5893,0;

Duplicates CHEMBL5186084;CHEMBL5200948

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186084.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186084.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186084.sdf

Formula	C₂₉H₃₀N₂O₆
MW	502.57
InChIKey	USKDWDUNHJEKIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
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	3.95
logP	4.3685
PSA	101.84
MR	144.856
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.13925
PM7_Total_Energy_ev	-6110.36852
PM7_Electronic_Energy_ev	-58260.71694
PM7_Dipole_Debye	7.2483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	500.41
PM7_COSMO_Volue_cubic_ang	603.64
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	3.0191410795087266
OPENEYE_Name	methyl (3~{R})-2-[2-(4-butyl-7-methyl-2-oxo-chromen-5-yl)oxyacetyl]-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)COc4cc(cc5c4c(cc(=O)o5)CCCC)C
Canonical_SMILES	CCCCc1cc(=O)oc2c1c(OCC(=O)N1Cc3[nH]c4c(c3C[C@@H]1C(=O)OC)cccc4)cc(c2)C
InChI	1/C29H30N2O6/c1-4-5-8-18-13-27(33)37-25-12-17(2)11-24(28(18)25)36-16-26(32)31-15-22-20(14-23(31)29(34)35-3)19-9-6-7-10-21(19)30-22/h6-7,9-13,23,30H,4-5,8,14-16H2,1-3H3
InChI_3D	1S/C29H30N2O6/c1-4-5-8-18-13-27(33)37-25-12-17(2)11-24(28(18)25)36-16-26(32)31-15-22-20(14-23(31)29(34)35-3)19-9-6-7-10-21(19)30-22/h6-7,9-13,23,30H,4-5,8,14-16H2,1-3H3/t23-/m1/s1
AuxInfo	1/0/N:24,23,25,28,29,1,2,26,3,4,6,5,15,20,21,27,10,16,7,9,11,14,22,13,12,19,17,8,18,30,31,34,32,33,37,36,35/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;s7;d5s6;d4s7;s5d8;d6s8;d9;;s8d15;s15;;;s9;s14;s18s20;s10;;;s16;s19;s24;s26s28;s11s14;s19s21s22;d17;d18;d19;s12s17;s13s27;s18s25;s1;s2;s3;s4;s5;s6;s15;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;4.1936,5.3082,0;4.565,3.6032,0;1.6513,.5386,0;5.8535,4.7666,0;2.6563,.5419,0;3.8906,4.3492,0;1.3429,1.4971,0;5.1793,5.5144,0;5.5427,3.8161,0;2.9705,1.497,0;7.1459,5.9318,0;6.833,4.9754,0;6.4715,6.6797,0;4.3684,-1.7477,0;5.5979,1.1709,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;2.9135,4.1363,0;9.5075,2.001,0;3.5533,-3.276,0;7.5016,4.2318,0;5.9055,2.1225,0;8.8389,2.7446,0;8.1703,3.4882,0;2.1552,2.0893,0;4.6201,.9615,0;6.7808,7.6306,0;5.2508,-2.2183,0;6.2682,.4288,0;5.4842,6.4711,0;6.213,3.074,0;3.5197,-2.2766,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.8582,5.679,0;4.4122,3.1271,0;7.635,6.0355,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;2.807,4.6249,0;3.0199,3.6478,0;2.4249,4.0299,0;9.1357,1.6667,0;9.8793,2.3353,0;9.8418,1.6292,0;3.0536,-3.2928,0;3.5702,-3.7757,0;4.0531,-3.2592,0;7.1298,3.8975,0;7.8734,4.5661,0;5.4297,2.2762,0;6.3812,1.9687,0;9.2107,3.0789,0;8.4671,2.4103,0;7.7985,3.1539,0;8.5421,3.8225,0;2.1548,2.5893,0;
Duplicates	CHEMBL5186084;CHEMBL5200948
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186084.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186084.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186084.sdf