CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185298 (2527073)

Formula C₂₉H₃₀N₂O₆

MW 502.57

InChIKey MODQYVWDQOBUJQ-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 8

Unbranched_Chain 3

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 3.99

logP 4.3669

PSA 101.84

MR 144.856

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.96911

PM7_Total_Energy_ev -6110.63383

PM7_Electronic_Energy_ev -59207.41683

PM7_Dipole_Debye 8.75105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 487.9

PM7_COSMO_Volue_cubic_ang 604.73

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 2.7476967741935483

OPENEYE_Name methyl (3~{S})-2-[(2~{R})-2-(7-methyl-2-oxo-4-propyl-chromen-5-yl)oxypropanoyl]-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(cc5c4c(cc(=O)o5)CCC)C

Canonical_SMILES CCCc1cc(=O)oc2c1c(cc(c2)C)O[C@@H](C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3)C

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

InChI_3D 1S/C29H30N2O6/c1-5-8-18-13-26(32)37-25-12-16(2)11-24(27(18)25)36-17(3)28(33)31-15-22-20(14-23(31)29(34)35-4)19-9-6-7-10-21(19)30-22/h6-7,9-13,17,23,30H,5,8,14-15H2,1-4H3/t17-,23+/m1/s1

AuxInfo 1/0/N:24,23,25,26,28,1,2,27,3,4,6,5,15,20,21,10,29,16,7,9,11,14,22,13,12,17,8,19,18,30,31,32,34,33,37,36,35/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;s7;d5s6;d4s7;s5d8;d6s8;d9;;s8d15;s15;;;s9;s14;s18s20;s10;;;;s16;s24s27;s19s25;s11s14;s19s21s22;d17;d18;d19;s12s17;s13s29;s18s26;s1;s2;s3;s4;s5;s6;s15;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;10.3812,4.4941,0;8.6762,4.1227,0;1.6513,.5386,0;9.8396,2.8342,0;2.6563,.5419,0;9.4222,4.7971,0;1.3429,1.4971,0;10.5874,3.5084,0;8.8891,3.145,0;2.9705,1.497,0;11.0048,1.5418,0;10.0484,1.8547,0;11.7526,2.2162,0;5.2998,-.1378,0;6.3313,1.328,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;9.2093,5.7742,0;10.0843,-.8026,0;6.9464,3.2311,0;5.0588,-1.853,0;8.7471,.6846,0;9.4157,-.059,0;6.6388,2.2795,0;2.1552,2.0893,0;4.6201,.9615,0;12.7036,1.9069,0;5.9154,.6502,0;7.0016,.5859,0;11.5441,3.2035,0;7.5904,1.972,0;5.6744,-1.065,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;10.752,4.8295,0;8.2001,4.2755,0;11.1085,1.0527,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.3263,-.4984,0;8.7208,5.6678,0;9.6979,5.8807,0;9.1029,6.2628,0;10.4561,-.4683,0;9.7125,-1.1369,0;10.4186,-1.1744,0;7.4222,3.0773,0;6.4706,3.3848,0;7.1002,3.7068,0;5.4528,-2.1609,0;4.6648,-1.5452,0;4.7509,-2.2471,0;8.4128,1.0564,0;8.3753,.3503,0;9.0439,-.3933,0;9.7875,.2753,0;6.1631,2.4333,0;2.1548,2.5893,0;

Duplicates CHEMBL5185298

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185298.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185298.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185298.sdf

Formula	C₂₉H₃₀N₂O₆
MW	502.57
InChIKey	MODQYVWDQOBUJQ-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	8
Unbranched_Chain	3
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	3.99
logP	4.3669
PSA	101.84
MR	144.856
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.96911
PM7_Total_Energy_ev	-6110.63383
PM7_Electronic_Energy_ev	-59207.41683
PM7_Dipole_Debye	8.75105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	487.9
PM7_COSMO_Volue_cubic_ang	604.73
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	2.7476967741935483
OPENEYE_Name	methyl (3~{S})-2-[(2~{R})-2-(7-methyl-2-oxo-4-propyl-chromen-5-yl)oxypropanoyl]-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(cc5c4c(cc(=O)o5)CCC)C
Canonical_SMILES	CCCc1cc(=O)oc2c1c(cc(c2)C)O[C@@H](C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3)C
InChI	1/C29H30N2O6/c1-5-8-18-13-26(32)37-25-12-16(2)11-24(27(18)25)36-17(3)28(33)31-15-22-20(14-23(31)29(34)35-4)19-9-6-7-10-21(19)30-22/h6-7,9-13,17,23,30H,5,8,14-15H2,1-4H3
InChI_3D	1S/C29H30N2O6/c1-5-8-18-13-26(32)37-25-12-16(2)11-24(27(18)25)36-17(3)28(33)31-15-22-20(14-23(31)29(34)35-4)19-9-6-7-10-21(19)30-22/h6-7,9-13,17,23,30H,5,8,14-15H2,1-4H3/t17-,23+/m1/s1
AuxInfo	1/0/N:24,23,25,26,28,1,2,27,3,4,6,5,15,20,21,10,29,16,7,9,11,14,22,13,12,17,8,19,18,30,31,32,34,33,37,36,35/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;s7;d5s6;d4s7;s5d8;d6s8;d9;;s8d15;s15;;;s9;s14;s18s20;s10;;;;s16;s24s27;s19s25;s11s14;s19s21s22;d17;d18;d19;s12s17;s13s29;s18s26;s1;s2;s3;s4;s5;s6;s15;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;10.3812,4.4941,0;8.6762,4.1227,0;1.6513,.5386,0;9.8396,2.8342,0;2.6563,.5419,0;9.4222,4.7971,0;1.3429,1.4971,0;10.5874,3.5084,0;8.8891,3.145,0;2.9705,1.497,0;11.0048,1.5418,0;10.0484,1.8547,0;11.7526,2.2162,0;5.2998,-.1378,0;6.3313,1.328,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;9.2093,5.7742,0;10.0843,-.8026,0;6.9464,3.2311,0;5.0588,-1.853,0;8.7471,.6846,0;9.4157,-.059,0;6.6388,2.2795,0;2.1552,2.0893,0;4.6201,.9615,0;12.7036,1.9069,0;5.9154,.6502,0;7.0016,.5859,0;11.5441,3.2035,0;7.5904,1.972,0;5.6744,-1.065,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;10.752,4.8295,0;8.2001,4.2755,0;11.1085,1.0527,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.3263,-.4984,0;8.7208,5.6678,0;9.6979,5.8807,0;9.1029,6.2628,0;10.4561,-.4683,0;9.7125,-1.1369,0;10.4186,-1.1744,0;7.4222,3.0773,0;6.4706,3.3848,0;7.1002,3.7068,0;5.4528,-2.1609,0;4.6648,-1.5452,0;4.7509,-2.2471,0;8.4128,1.0564,0;8.3753,.3503,0;9.0439,-.3933,0;9.7875,.2753,0;6.1631,2.4333,0;2.1548,2.5893,0;
Duplicates	CHEMBL5185298
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185298.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185298.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185298.sdf