CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111155 (12115)

Formula C₃₆H₅₃NO₅

MW 579.82

InChIKey UGZYPPDKXLXYLZ-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 97

Rotat_Bonds 23

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 10.4

logP 10.0161

PSA 73.86

MR 174.739

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.55349

PM7_Total_Energy_ev -6801.33879

PM7_Electronic_Energy_ev -71915.98497

PM7_Dipole_Debye 5.2006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 639.16

PM7_COSMO_Volue_cubic_ang 786.94

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -4.5435

PM7_Electronigativity_ev 4.5435

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 2.5653525848142165

OPENEYE_Name 4-decoxy-~{N}-(7-decoxy-4-oxo-chroman-8-yl)benzamide

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)c3ccc(cc3)OCCCCCCCCCC)OCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCOc1ccc(cc1)C(=O)Nc1c(OCCCCCCCCCC)ccc2c1OCCC2=O

InChI 1/C36H53NO5/c1-3-5-7-9-11-13-15-17-26-40-30-21-19-29(20-22-30)36(39)37-34-33(24-23-31-32(38)25-28-42-35(31)34)41-27-18-16-14-12-10-8-6-4-2/h19-24H,3-18,25-28H2,1-2H3,(H,37,39)/f/h37H

InChI_3D 1S/C36H53NO5/c1-3-5-7-9-11-13-15-17-26-40-30-21-19-29(20-22-30)36(39)37-34-33(24-23-31-32(38)25-28-42-35(31)34)41-27-18-16-14-12-10-8-6-4-2/h19-24H,3-18,25-28H2,1-2H3,(H,37,39)

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,2,3,5,6,1,4,15,35,36,16,8,11,7,13,12,9,10,14,37,38,39,41,42,40/E:(19,20)(21,22)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;d7s9;s5d6;s4d9;s7;s8;s13;s15;;;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s9s14;d13;d14;s10s16;s11s35;s12s36;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;/rC:.868,-.4978,0;.8684,4.5113,0;-.8666,4.5107,0;;.8681,5.5165,0;-.8669,5.5159,0;1.736,-.0012,0;.0011,4.0135,0;.868,1.5138,0;1.7374,1.0057,0;.0004,6.0239,0;0,1.0057,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;8.6585,12.0269,0;-9.5128,-3.5228,0;7.7927,11.5266,0;-8.6482,-3.0202,0;6.9268,11.0263,0;-7.7837,-2.5176,0;6.061,10.526,0;-6.9192,-2.015,0;5.1951,10.0257,0;-6.0547,-1.5125,0;4.3293,9.5254,0;-5.1901,-1.0099,0;3.4634,9.0251,0;-4.3256,-.5073,0;2.5976,8.5248,0;-3.4611,-.0047,0;1.7317,8.0245,0;-2.5966,.4979,0;.8659,7.5242,0;-1.732,1.0005,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;0,7.0239,0;-.8675,1.5031,0;.8677,-.9978,0;1.3012,4.2608,0;-1.2991,4.2599,0;-.4327,-.2506,0;1.3017,5.7654,0;-1.3008,5.7645,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;8.9087,11.594,0;8.4084,12.4599,0;9.0915,12.2771,0;-9.2615,-3.9551,0;-9.764,-3.0906,0;-9.945,-3.7741,0;7.5425,11.9596,0;8.0428,11.0937,0;-8.8995,-2.588,0;-8.3969,-3.4525,0;6.6767,11.4593,0;7.177,10.5934,0;-8.035,-2.0854,0;-7.5324,-2.9499,0;5.8108,10.959,0;6.3111,10.0931,0;-7.1705,-1.5828,0;-6.6679,-2.4473,0;4.945,10.4586,0;5.4453,9.5928,0;-6.306,-1.0802,0;-5.8034,-1.9447,0;4.0791,9.9583,0;4.5794,9.0925,0;-5.4414,-.5776,0;-4.9388,-1.4421,0;3.2133,9.458,0;3.7136,8.5922,0;-4.5769,-.075,0;-4.0743,-.9395,0;2.3474,8.9577,0;2.8477,8.0919,0;-3.7124,.4276,0;-3.2098,-.4369,0;1.4816,8.4574,0;1.9819,7.5916,0;-2.8479,.9302,0;-2.3453,.0657,0;.6157,7.9571,0;1.116,7.0913,0;-1.9833,1.4328,0;-1.4807,.5682,0;1.3006,2.764,0;

Duplicates CHEMBL111155

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111155.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111155.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111155.sdf

Formula	C₃₆H₅₃NO₅
MW	579.82
InChIKey	UGZYPPDKXLXYLZ-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	97
Rotat_Bonds	23
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	10.4
logP	10.0161
PSA	73.86
MR	174.739
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.55349
PM7_Total_Energy_ev	-6801.33879
PM7_Electronic_Energy_ev	-71915.98497
PM7_Dipole_Debye	5.2006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	639.16
PM7_COSMO_Volue_cubic_ang	786.94
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-4.5435
PM7_Electronigativity_ev	4.5435
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	2.5653525848142165
OPENEYE_Name	4-decoxy-~{N}-(7-decoxy-4-oxo-chroman-8-yl)benzamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)c3ccc(cc3)OCCCCCCCCCC)OCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOc1ccc(cc1)C(=O)Nc1c(OCCCCCCCCCC)ccc2c1OCCC2=O
InChI	1/C36H53NO5/c1-3-5-7-9-11-13-15-17-26-40-30-21-19-29(20-22-30)36(39)37-34-33(24-23-31-32(38)25-28-42-35(31)34)41-27-18-16-14-12-10-8-6-4-2/h19-24H,3-18,25-28H2,1-2H3,(H,37,39)/f/h37H
InChI_3D	1S/C36H53NO5/c1-3-5-7-9-11-13-15-17-26-40-30-21-19-29(20-22-30)36(39)37-34-33(24-23-31-32(38)25-28-42-35(31)34)41-27-18-16-14-12-10-8-6-4-2/h19-24H,3-18,25-28H2,1-2H3,(H,37,39)
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,2,3,5,6,1,4,15,35,36,16,8,11,7,13,12,9,10,14,37,38,39,41,42,40/E:(19,20)(21,22)/F:m/E:m/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;d7s9;s5d6;s4d9;s7;s8;s13;s15;;;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s9s14;d13;d14;s10s16;s11s35;s12s36;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;/rC:.868,-.4978,0;.8684,4.5113,0;-.8666,4.5107,0;;.8681,5.5165,0;-.8669,5.5159,0;1.736,-.0012,0;.0011,4.0135,0;.868,1.5138,0;1.7374,1.0057,0;.0004,6.0239,0;0,1.0057,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;8.6585,12.0269,0;-9.5128,-3.5228,0;7.7927,11.5266,0;-8.6482,-3.0202,0;6.9268,11.0263,0;-7.7837,-2.5176,0;6.061,10.526,0;-6.9192,-2.015,0;5.1951,10.0257,0;-6.0547,-1.5125,0;4.3293,9.5254,0;-5.1901,-1.0099,0;3.4634,9.0251,0;-4.3256,-.5073,0;2.5976,8.5248,0;-3.4611,-.0047,0;1.7317,8.0245,0;-2.5966,.4979,0;.8659,7.5242,0;-1.732,1.0005,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;0,7.0239,0;-.8675,1.5031,0;.8677,-.9978,0;1.3012,4.2608,0;-1.2991,4.2599,0;-.4327,-.2506,0;1.3017,5.7654,0;-1.3008,5.7645,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;8.9087,11.594,0;8.4084,12.4599,0;9.0915,12.2771,0;-9.2615,-3.9551,0;-9.764,-3.0906,0;-9.945,-3.7741,0;7.5425,11.9596,0;8.0428,11.0937,0;-8.8995,-2.588,0;-8.3969,-3.4525,0;6.6767,11.4593,0;7.177,10.5934,0;-8.035,-2.0854,0;-7.5324,-2.9499,0;5.8108,10.959,0;6.3111,10.0931,0;-7.1705,-1.5828,0;-6.6679,-2.4473,0;4.945,10.4586,0;5.4453,9.5928,0;-6.306,-1.0802,0;-5.8034,-1.9447,0;4.0791,9.9583,0;4.5794,9.0925,0;-5.4414,-.5776,0;-4.9388,-1.4421,0;3.2133,9.458,0;3.7136,8.5922,0;-4.5769,-.075,0;-4.0743,-.9395,0;2.3474,8.9577,0;2.8477,8.0919,0;-3.7124,.4276,0;-3.2098,-.4369,0;1.4816,8.4574,0;1.9819,7.5916,0;-2.8479,.9302,0;-2.3453,.0657,0;.6157,7.9571,0;1.116,7.0913,0;-1.9833,1.4328,0;-1.4807,.5682,0;1.3006,2.764,0;
Duplicates	CHEMBL111155
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111155.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111155.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111155.sdf