CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192696 (2535118)

Formula C₃₀H₃₂N₂O₆

MW 516.59

InChIKey BATLVNNXAABWSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

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 4.48

logP 4.757

PSA 101.84

MR 149.663

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.4345

PM7_Total_Energy_ev -6260.59873

PM7_Electronic_Energy_ev -61920.94805

PM7_Dipole_Debye 8.90957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 505.69

PM7_COSMO_Volue_cubic_ang 627.11

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.7310979202772963

OPENEYE_Name methyl (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)OC)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)OC)cccc3)C

InChI 1/C30H32N2O6/c1-5-6-9-19-14-27(33)38-26-13-17(2)12-25(28(19)26)37-18(3)29(34)32-16-23-21(15-24(32)30(35)36-4)20-10-7-8-11-22(20)31-23/h7-8,10-14,18,24,31H,5-6,9,15-16H2,1-4H3

InChI_3D 1S/C30H32N2O6/c1-5-6-9-19-14-27(33)38-26-13-17(2)12-25(28(19)26)37-18(3)29(34)32-16-23-21(15-24(32)30(35)36-4)20-10-7-8-11-22(20)31-23/h7-8,10-14,18,24,31H,5-6,9,15-16H2,1-4H3/t18-,24+/m1/s1

AuxInfo 1/0/N:24,23,25,26,28,29,1,2,27,3,4,6,5,15,20,21,10,30,16,7,9,11,14,22,13,12,17,8,19,18,31,32,33,35,34,38,37,36/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;s7;d5s6;d4s7;s5d8;d6s8;d9;;s8d15;s15;;;s9;s14;s18s20;s10;;;;s16;s24;s27s28;s19s25;s11s14;s19s21s22;d17;d18;d19;s12s17;s13s30;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;s29;s30;s31;/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;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;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;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 CHEMBL5192696;CHEMBL5200294

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192696.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192696.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192696.sdf

Formula	C₃₀H₃₂N₂O₆
MW	516.59
InChIKey	BATLVNNXAABWSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
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	4.48
logP	4.757
PSA	101.84
MR	149.663
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.4345
PM7_Total_Energy_ev	-6260.59873
PM7_Electronic_Energy_ev	-61920.94805
PM7_Dipole_Debye	8.90957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	505.69
PM7_COSMO_Volue_cubic_ang	627.11
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.7310979202772963
OPENEYE_Name	methyl (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)OC)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)OC)cccc3)C
InChI	1/C30H32N2O6/c1-5-6-9-19-14-27(33)38-26-13-17(2)12-25(28(19)26)37-18(3)29(34)32-16-23-21(15-24(32)30(35)36-4)20-10-7-8-11-22(20)31-23/h7-8,10-14,18,24,31H,5-6,9,15-16H2,1-4H3
InChI_3D	1S/C30H32N2O6/c1-5-6-9-19-14-27(33)38-26-13-17(2)12-25(28(19)26)37-18(3)29(34)32-16-23-21(15-24(32)30(35)36-4)20-10-7-8-11-22(20)31-23/h7-8,10-14,18,24,31H,5-6,9,15-16H2,1-4H3/t18-,24+/m1/s1
AuxInfo	1/0/N:24,23,25,26,28,29,1,2,27,3,4,6,5,15,20,21,10,30,16,7,9,11,14,22,13,12,17,8,19,18,31,32,33,35,34,38,37,36/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;s7;d5s6;d4s7;s5d8;d6s8;d9;;s8d15;s15;;;s9;s14;s18s20;s10;;;;s16;s24;s27s28;s19s25;s11s14;s19s21s22;d17;d18;d19;s12s17;s13s30;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;s29;s30;s31;/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;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;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;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	CHEMBL5192696;CHEMBL5200294
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192696.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192696.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192696.sdf