CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196294 (2539061)

Formula C₃₀H₃₂N₂O₅

MW 500.59

InChIKey DYKQXYVDLCHKFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.59

logP 5.173

PSA 92.61

MR 148.578

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.51815

PM7_Total_Energy_ev -5965.34771

PM7_Electronic_Energy_ev -59150.77441

PM7_Dipole_Debye 9.90062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 487.57

PM7_COSMO_Volue_cubic_ang 617.26

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 2.6249891064871482

OPENEYE_Name 5-[(1~{R})-2-[(3~{S})-3-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methyl-2-oxo-ethoxy]-4-butyl-7-methyl-chromen-2-one

SMILES c1ccc2c(c1)c3c([nH]2)CN(C(C3)C(=O)C)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)C)cccc3)C

InChI 1/C30H32N2O5/c1-5-6-9-20-14-28(34)37-27-13-17(2)12-26(29(20)27)36-19(4)30(35)32-16-24-22(15-25(32)18(3)33)21-10-7-8-11-23(21)31-24/h7-8,10-14,19,25,31H,5-6,9,15-16H2,1-4H3

InChI_3D 1S/C30H32N2O5/c1-5-6-9-20-14-28(34)37-27-13-17(2)12-26(29(20)27)36-19(4)30(35)32-16-24-22(15-25(32)18(3)33)21-10-7-8-11-23(21)31-24/h7-8,10-14,19,25,31H,5-6,9,15-16H2,1-4H3/t19-,25+/m1/s1

AuxInfo 1/0/N:25,23,24,26,28,29,1,2,27,3,4,6,5,15,20,21,10,18,30,16,7,9,11,14,22,13,12,17,8,19,31,32,34,33,35,37,36/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;s7;d5s6;d4s7;s5d8;d6s8;d9;;s8d15;s15;;;s9;s14;s18s20;s10;s18;;;s16;s25;s27s28;s19s26;s11s14;s19s21s22;d17;d18;d19;s12s17;s13s30;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;s31;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;6.2215,4.7771,0;5.6907,3.1148,0;1.6513,.5386,0;7.3882,3.478,0;2.6563,.5419,0;5.4795,4.0981,0;1.3429,1.4971,0;7.1782,4.4628,0;6.6438,2.8103,0;2.9705,1.497,0;9.0901,3.841,0;8.3409,3.1691,0;8.8799,4.8258,0;4.3684,-1.7477,0;5.5979,1.1709,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;3.8125,4.6304,0;5.2508,-2.2183,0;9.1699,-.744,0;6.9385,-.3133,0;8.5481,2.1909,0;8.9626,.2343,0;8.7554,1.2126,0;6.2682,.4288,0;2.1552,2.0893,0;4.6201,.9615,0;9.6233,5.4947,0;3.5197,-2.2766,0;5.9055,2.1225,0;7.9206,5.1389,0;7.0103,1.0991,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;6.1164,5.2659,0;5.3203,2.7789,0;9.5655,3.6862,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;3.9646,5.1067,0;3.6604,4.1541,0;3.3362,4.7825,0;5.0155,-2.6595,0;5.486,-1.7771,0;5.6919,-2.4536,0;9.659,-.6404,0;8.6807,-.8476,0;9.2735,-1.2332,0;7.3095,.0218,0;6.5674,-.6484,0;7.2736,-.6844,0;9.0373,2.2945,0;8.059,2.0872,0;8.4735,.1307,0;9.4518,.3379,0;9.2445,1.3162,0;8.2662,1.1089,0;5.8971,.0937,0;2.1548,2.5893,0;

Duplicates CHEMBL5196294

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196294.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196294.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196294.sdf

Formula	C₃₀H₃₂N₂O₅
MW	500.59
InChIKey	DYKQXYVDLCHKFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.59
logP	5.173
PSA	92.61
MR	148.578
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.51815
PM7_Total_Energy_ev	-5965.34771
PM7_Electronic_Energy_ev	-59150.77441
PM7_Dipole_Debye	9.90062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	487.57
PM7_COSMO_Volue_cubic_ang	617.26
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	2.6249891064871482
OPENEYE_Name	5-[(1~{R})-2-[(3~{S})-3-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methyl-2-oxo-ethoxy]-4-butyl-7-methyl-chromen-2-one
SMILES	c1ccc2c(c1)c3c([nH]2)CN(C(C3)C(=O)C)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)C)cccc3)C
InChI	1/C30H32N2O5/c1-5-6-9-20-14-28(34)37-27-13-17(2)12-26(29(20)27)36-19(4)30(35)32-16-24-22(15-25(32)18(3)33)21-10-7-8-11-23(21)31-24/h7-8,10-14,19,25,31H,5-6,9,15-16H2,1-4H3
InChI_3D	1S/C30H32N2O5/c1-5-6-9-20-14-28(34)37-27-13-17(2)12-26(29(20)27)36-19(4)30(35)32-16-24-22(15-25(32)18(3)33)21-10-7-8-11-23(21)31-24/h7-8,10-14,19,25,31H,5-6,9,15-16H2,1-4H3/t19-,25+/m1/s1
AuxInfo	1/0/N:25,23,24,26,28,29,1,2,27,3,4,6,5,15,20,21,10,18,30,16,7,9,11,14,22,13,12,17,8,19,31,32,34,33,35,37,36/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;s7;d5s6;d4s7;s5d8;d6s8;d9;;s8d15;s15;;;s9;s14;s18s20;s10;s18;;;s16;s25;s27s28;s19s26;s11s14;s19s21s22;d17;d18;d19;s12s17;s13s30;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;s31;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;6.2215,4.7771,0;5.6907,3.1148,0;1.6513,.5386,0;7.3882,3.478,0;2.6563,.5419,0;5.4795,4.0981,0;1.3429,1.4971,0;7.1782,4.4628,0;6.6438,2.8103,0;2.9705,1.497,0;9.0901,3.841,0;8.3409,3.1691,0;8.8799,4.8258,0;4.3684,-1.7477,0;5.5979,1.1709,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;3.8125,4.6304,0;5.2508,-2.2183,0;9.1699,-.744,0;6.9385,-.3133,0;8.5481,2.1909,0;8.9626,.2343,0;8.7554,1.2126,0;6.2682,.4288,0;2.1552,2.0893,0;4.6201,.9615,0;9.6233,5.4947,0;3.5197,-2.2766,0;5.9055,2.1225,0;7.9206,5.1389,0;7.0103,1.0991,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;6.1164,5.2659,0;5.3203,2.7789,0;9.5655,3.6862,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;3.9646,5.1067,0;3.6604,4.1541,0;3.3362,4.7825,0;5.0155,-2.6595,0;5.486,-1.7771,0;5.6919,-2.4536,0;9.659,-.6404,0;8.6807,-.8476,0;9.2735,-1.2332,0;7.3095,.0218,0;6.5674,-.6484,0;7.2736,-.6844,0;9.0373,2.2945,0;8.059,2.0872,0;8.4735,.1307,0;9.4518,.3379,0;9.2445,1.3162,0;8.2662,1.1089,0;5.8971,.0937,0;2.1548,2.5893,0;
Duplicates	CHEMBL5196294
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196294.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196294.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196294.sdf