CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192816 (2535256)

Formula C₂₉H₃₀N₂O₆

MW 502.57

InChIKey CYALLRUUSZWHCB-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 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 4.19

logP 4.4486

PSA 101.84

MR 144.697

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.73967

PM7_Total_Energy_ev -6110.42811

PM7_Electronic_Energy_ev -58812.18038

PM7_Dipole_Debye 8.94278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 491.26

PM7_COSMO_Volue_cubic_ang 602.64

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.81339284820423

OPENEYE_Name methyl (3~{S})-2-[(2~{R})-2-(4-butyl-2-oxo-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)Oc4cccc5c4c(cc(=O)o5)CCCC

Canonical_SMILES CCCCc1cc(=O)oc2c1c(ccc2)O[C@@H](C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3)C

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

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

AuxInfo 1/0/N:23,24,25,27,28,1,2,3,26,4,5,7,6,15,20,21,29,16,8,10,11,14,22,13,12,17,9,19,18,30,31,32,34,33,37,36,35/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;;s8;d5s8;s6d9;d7s9;d10;;s9d15;s15;;;s10;s14;s18s20;;;;s16;s23;s26s27;s19s24;s11s14;s19s21s22;d17;d18;d19;s12s17;s13s29;s18s25;s1;s2;s3;s4;s5;s6;s7;s15;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;-.3143,.9606,0;6.2129,4.2551,0;.9816,-.2059,0;.3605,1.7075,0;6.9549,4.9341,0;6.424,3.2718,0;1.6513,.5386,0;8.1216,3.6351,0;2.6563,.5419,0;1.3429,1.4971,0;7.9116,4.6199,0;7.3772,2.9673,0;2.9705,1.497,0;9.8234,3.9981,0;9.0743,3.3262,0;9.6133,4.9829,0;5.2998,-.1378,0;6.3313,1.328,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;9.9032,-.5869,0;7.6718,-.1562,0;5.0588,-1.853,0;9.2815,2.3479,0;9.696,.3913,0;9.4888,1.3696,0;7.0016,.5859,0;2.1552,2.0893,0;4.6201,.9615,0;10.3566,5.6518,0;5.9154,.6502,0;6.6388,2.2795,0;8.654,5.296,0;7.7437,1.2562,0;5.6744,-1.065,0;-.3337,-.3724,0;-.8034,1.0645,0;5.7366,4.4072,0;1.1369,-.6812,0;.2068,2.1833,0;6.8498,5.4229,0;6.0536,2.936,0;10.2989,3.8433,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.3263,-.4984,0;10.3924,-.4833,0;9.4141,-.6906,0;10.0069,-1.0761,0;8.0429,.1789,0;7.3008,-.4914,0;8.007,-.5273,0;5.4528,-2.1609,0;4.6648,-1.5452,0;4.7509,-2.2471,0;9.7707,2.4515,0;8.7924,2.2443,0;9.2068,.2877,0;10.1851,.495,0;9.9779,1.4733,0;8.9996,1.266,0;6.6305,.2507,0;2.1548,2.5893,0;

Duplicates CHEMBL5192816

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192816.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192816.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192816.sdf

Formula	C₂₉H₃₀N₂O₆
MW	502.57
InChIKey	CYALLRUUSZWHCB-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	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	4.19
logP	4.4486
PSA	101.84
MR	144.697
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.73967
PM7_Total_Energy_ev	-6110.42811
PM7_Electronic_Energy_ev	-58812.18038
PM7_Dipole_Debye	8.94278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	491.26
PM7_COSMO_Volue_cubic_ang	602.64
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.81339284820423
OPENEYE_Name	methyl (3~{S})-2-[(2~{R})-2-(4-butyl-2-oxo-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)Oc4cccc5c4c(cc(=O)o5)CCCC
Canonical_SMILES	CCCCc1cc(=O)oc2c1c(ccc2)O[C@@H](C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3)C
InChI	1/C29H30N2O6/c1-4-5-9-18-14-26(32)37-25-13-8-12-24(27(18)25)36-17(2)28(33)31-16-22-20(15-23(31)29(34)35-3)19-10-6-7-11-21(19)30-22/h6-8,10-14,17,23,30H,4-5,9,15-16H2,1-3H3
InChI_3D	1S/C29H30N2O6/c1-4-5-9-18-14-26(32)37-25-13-8-12-24(27(18)25)36-17(2)28(33)31-16-22-20(15-23(31)29(34)35-3)19-10-6-7-11-21(19)30-22/h6-8,10-14,17,23,30H,4-5,9,15-16H2,1-3H3/t17-,23+/m1/s1
AuxInfo	1/0/N:23,24,25,27,28,1,2,3,26,4,5,7,6,15,20,21,29,16,8,10,11,14,22,13,12,17,9,19,18,30,31,32,34,33,37,36,35/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;;s8;d5s8;s6d9;d7s9;d10;;s9d15;s15;;;s10;s14;s18s20;;;;s16;s23;s26s27;s19s24;s11s14;s19s21s22;d17;d18;d19;s12s17;s13s29;s18s25;s1;s2;s3;s4;s5;s6;s7;s15;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:;-.3143,.9606,0;6.2129,4.2551,0;.9816,-.2059,0;.3605,1.7075,0;6.9549,4.9341,0;6.424,3.2718,0;1.6513,.5386,0;8.1216,3.6351,0;2.6563,.5419,0;1.3429,1.4971,0;7.9116,4.6199,0;7.3772,2.9673,0;2.9705,1.497,0;9.8234,3.9981,0;9.0743,3.3262,0;9.6133,4.9829,0;5.2998,-.1378,0;6.3313,1.328,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;9.9032,-.5869,0;7.6718,-.1562,0;5.0588,-1.853,0;9.2815,2.3479,0;9.696,.3913,0;9.4888,1.3696,0;7.0016,.5859,0;2.1552,2.0893,0;4.6201,.9615,0;10.3566,5.6518,0;5.9154,.6502,0;6.6388,2.2795,0;8.654,5.296,0;7.7437,1.2562,0;5.6744,-1.065,0;-.3337,-.3724,0;-.8034,1.0645,0;5.7366,4.4072,0;1.1369,-.6812,0;.2068,2.1833,0;6.8498,5.4229,0;6.0536,2.936,0;10.2989,3.8433,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.3263,-.4984,0;10.3924,-.4833,0;9.4141,-.6906,0;10.0069,-1.0761,0;8.0429,.1789,0;7.3008,-.4914,0;8.007,-.5273,0;5.4528,-2.1609,0;4.6648,-1.5452,0;4.7509,-2.2471,0;9.7707,2.4515,0;8.7924,2.2443,0;9.2068,.2877,0;10.1851,.495,0;9.9779,1.4733,0;8.9996,1.266,0;6.6305,.2507,0;2.1548,2.5893,0;
Duplicates	CHEMBL5192816
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192816.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192816.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192816.sdf