CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197810 (2540707)

Formula C₃₁H₃₄N₂O₆

MW 530.62

InChIKey IYRKENSGWDPOHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 10

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 4.88

logP 5.1471

PSA 101.84

MR 154.47

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.0645

PM7_Total_Energy_ev -6410.66254

PM7_Electronic_Energy_ev -64647.20097

PM7_Dipole_Debye 9.00311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 525.27

PM7_COSMO_Volue_cubic_ang 648.22

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 2.7212591066782306

OPENEYE_Name ethyl (3~{S})-2-[(2~{R})-2-(4-butyl-7-methyl-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)OCC)C(=O)C(C)Oc4cc(cc5c4c(cc(=O)o5)CCCC)C

Canonical_SMILES CCCCc1cc(=O)oc2c1c(cc(c2)C)O[C@@H](C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OCC)cccc3)C

InChI 1/C31H34N2O6/c1-5-7-10-20-15-28(34)39-27-14-18(3)13-26(29(20)27)38-19(4)30(35)33-17-24-22(16-25(33)31(36)37-6-2)21-11-8-9-12-23(21)32-24/h8-9,11-15,19,25,32H,5-7,10,16-17H2,1-4H3

InChI_3D 1S/C31H34N2O6/c1-5-7-10-20-15-28(34)39-27-14-18(3)13-26(29(20)27)38-19(4)30(35)33-17-24-22(16-25(33)31(36)37-6-2)21-11-8-9-12-23(21)32-24/h8-9,11-15,19,25,32H,5-7,10,16-17H2,1-4H3/t19-,25+/m1/s1

AuxInfo 1/0/N:24,25,23,26,28,30,29,1,2,27,3,4,6,5,15,20,21,10,31,16,7,9,11,14,22,13,12,17,8,19,18,32,33,34,36,35,39,38,37/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;s7;d5s6;d4s7;s5d8;d6s8;d9;;s8d15;s15;;;s9;s14;s18s20;s10;;;;s16;s24;s27s28;s25;s19s26;s11s14;s19s21s22;d17;d18;d19;s12s17;s13s31;s18s30;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;s29;s30;s30;s31;s32;/rC:;-.3143,.9606,0;.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;6.2129,4.2551,0;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;5.2603,4.5593,0;9.9032,-.5869,0;4.4431,-2.6411,0;7.6718,-.1562,0;9.2815,2.3479,0;9.696,.3913,0;9.4888,1.3696,0;5.0588,-1.853,0;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;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;5.4124,5.0356,0;5.1082,4.083,0;4.784,4.7114,0;10.3924,-.4833,0;9.4141,-.6906,0;10.0069,-1.0761,0;4.8371,-2.9489,0;4.0491,-2.3333,0;4.1353,-3.0351,0;8.0429,.1789,0;7.3008,-.4914,0;8.007,-.5273,0;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;4.6648,-1.5452,0;5.4528,-2.1609,0;6.6305,.2507,0;2.1548,2.5893,0;

Duplicates CHEMBL5197810

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197810.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197810.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197810.sdf

Formula	C₃₁H₃₄N₂O₆
MW	530.62
InChIKey	IYRKENSGWDPOHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	10
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	4.88
logP	5.1471
PSA	101.84
MR	154.47
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.0645
PM7_Total_Energy_ev	-6410.66254
PM7_Electronic_Energy_ev	-64647.20097
PM7_Dipole_Debye	9.00311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	525.27
PM7_COSMO_Volue_cubic_ang	648.22
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	2.7212591066782306
OPENEYE_Name	ethyl (3~{S})-2-[(2~{R})-2-(4-butyl-7-methyl-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)OCC)C(=O)C(C)Oc4cc(cc5c4c(cc(=O)o5)CCCC)C
Canonical_SMILES	CCCCc1cc(=O)oc2c1c(cc(c2)C)O[C@@H](C(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OCC)cccc3)C
InChI	1/C31H34N2O6/c1-5-7-10-20-15-28(34)39-27-14-18(3)13-26(29(20)27)38-19(4)30(35)33-17-24-22(16-25(33)31(36)37-6-2)21-11-8-9-12-23(21)32-24/h8-9,11-15,19,25,32H,5-7,10,16-17H2,1-4H3
InChI_3D	1S/C31H34N2O6/c1-5-7-10-20-15-28(34)39-27-14-18(3)13-26(29(20)27)38-19(4)30(35)33-17-24-22(16-25(33)31(36)37-6-2)21-11-8-9-12-23(21)32-24/h8-9,11-15,19,25,32H,5-7,10,16-17H2,1-4H3/t19-,25+/m1/s1
AuxInfo	1/0/N:24,25,23,26,28,30,29,1,2,27,3,4,6,5,15,20,21,10,31,16,7,9,11,14,22,13,12,17,8,19,18,32,33,34,36,35,39,38,37/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;s7;d5s6;d4s7;s5d8;d6s8;d9;;s8d15;s15;;;s9;s14;s18s20;s10;;;;s16;s24;s27s28;s25;s19s26;s11s14;s19s21s22;d17;d18;d19;s12s17;s13s31;s18s30;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;s29;s30;s30;s31;s32;/rC:;-.3143,.9606,0;.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;6.2129,4.2551,0;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;5.2603,4.5593,0;9.9032,-.5869,0;4.4431,-2.6411,0;7.6718,-.1562,0;9.2815,2.3479,0;9.696,.3913,0;9.4888,1.3696,0;5.0588,-1.853,0;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;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;5.4124,5.0356,0;5.1082,4.083,0;4.784,4.7114,0;10.3924,-.4833,0;9.4141,-.6906,0;10.0069,-1.0761,0;4.8371,-2.9489,0;4.0491,-2.3333,0;4.1353,-3.0351,0;8.0429,.1789,0;7.3008,-.4914,0;8.007,-.5273,0;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;4.6648,-1.5452,0;5.4528,-2.1609,0;6.6305,.2507,0;2.1548,2.5893,0;
Duplicates	CHEMBL5197810
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197810.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197810.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197810.sdf