CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199719_s0 (2542709)

Formula C₃₅H₄₇NO₃

MW 529.76

InChIKey BEDYJWLPQHZUEW-ACIDLTHQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.34

logP 9.4503

PSA 47.56

MR 166.061

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.88957

PM7_Total_Energy_ev -6005.86268

PM7_Electronic_Energy_ev -65480.99702

PM7_Dipole_Debye 3.58191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.06

PM7_LUMO_Energy_ev 0.069

PM7_COSMO_Area_square_ang 541.66

PM7_COSMO_Volue_cubic_ang 740.12

PM7_Electron_Affinity_ev -0.069

PM7_Ionization_Energy_ev 8.06

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -3.9955

PM7_Electronigativity_ev 3.9955

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 1.963835680895559

OPENEYE_Name (2~{E},6~{E},10~{E})-2,6,10-trimethyl-13-[(2~{S})-2-methyl-6-propoxy-chroman-2-yl]-~{N}-phenyl-trideca-2,6,10-trienamide

SMILES c1ccc(cc1)NC(=O)C(=CCCC(=CCCC(=CCCC2(CCc3cc(ccc3O2)OCCC)C)C)C)C

Canonical_SMILES CCCOc1ccc2c(c1)CC[C@](O2)(C)CC/C=C(/CC/C=C(/CC/C=C(/C(=O)Nc1ccccc1)C)C)C

InChI 1/C35H47NO3/c1-6-25-38-32-20-21-33-30(26-32)22-24-35(5,39-33)23-12-16-28(3)14-10-13-27(2)15-11-17-29(4)34(37)36-31-18-8-7-9-19-31/h7-9,13,16-21,26H,6,10-12,14-15,22-25H2,1-5H3,(H,36,37)/f/h36H

InChI_3D 1S/C35H47NO3/c1-6-25-38-32-20-21-33-30(26-32)22-24-35(5,39-33)23-12-16-28(3)14-10-13-27(2)15-11-17-29(4)34(37)36-31-18-8-7-9-19-31/h7-9,13,16-21,26H,6,10-12,14-15,22-25H2,1-5H3,(H,36,37)/b27-13+,28-16+,29-17+/t35-/m0/s1

AuxInfo 1/1/N:27,24,25,23,26,34,1,2,3,29,28,30,14,32,31,15,13,4,5,7,6,20,33,21,35,8,17,18,16,9,10,12,11,19,22,36,37,39,38/E:(8,9)(18,19)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;;;w13;w14;w15;s16;s9;s20;s21;s16;s17;s18;s22;;s13;s14;s15;s17s28;s18s29;s22s30;s27;s34;s10s19;d19;s11s22;s12s35;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;/rC:.7553,-9.9562,0;1.7393,-10.1347,0;.4124,-9.0168,0;2.387,-9.366,0;1.0601,-8.2481,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;2.0507,-8.4187,0;1.7374,1.0057,0;;3.9836,-6.1245,0;5.5764,-2.8898,0;7.1691,.3449,0;4.3237,-7.0648,0;5.9165,-3.8302,0;7.5093,-.5955,0;3.6794,-7.8296,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.3082,-7.2404,0;6.901,-4.0058,0;8.4937,-.7711,0;3.8219,1.9422,0;-.861,-3.5012,0;4.6279,-5.3597,0;6.2207,-2.125,0;6.1847,.5205,0;5.2722,-4.5949,0;6.865,-1.3603,0;5.2002,.6961,0;-.8624,-2.5012,0;-.8639,-1.5013,0;2.695,-7.654,0;4.0196,-8.77,0;2.6052,1.5109,0;-.8653,-.5013,0;.4332,-10.3386,0;1.9087,-10.6051,0;-.0799,-8.9297,0;2.8789,-9.4552,0;.8886,-7.7784,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.4914,-6.0366,0;5.0841,-2.802,0;7.4913,.7273,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;5.2204,-7.7327,0;5.396,-6.7482,0;5.8004,-7.3282,0;6.9888,-3.5135,0;6.8132,-4.498,0;7.3932,-4.0936,0;8.5815,-.2789,0;8.4059,-1.2633,0;8.986,-.8589,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;-1.361,-3.502,0;-.361,-3.5005,0;-.8602,-4.0012,0;4.2455,-5.0375,0;5.0103,-5.6818,0;5.8383,-1.8029,0;6.603,-2.4472,0;6.2725,1.0127,0;6.0969,.0283,0;5.6546,-4.9171,0;4.8898,-4.2728,0;7.2474,-1.6824,0;6.4826,-1.0381,0;5.288,1.1883,0;5.1124,.2039,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.5249,-7.1838,0;

Duplicates CHEMBL5199719_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199719_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199719_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199719_s0.sdf

Formula	C₃₅H₄₇NO₃
MW	529.76
InChIKey	BEDYJWLPQHZUEW-ACIDLTHQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.34
logP	9.4503
PSA	47.56
MR	166.061
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.88957
PM7_Total_Energy_ev	-6005.86268
PM7_Electronic_Energy_ev	-65480.99702
PM7_Dipole_Debye	3.58191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.06
PM7_LUMO_Energy_ev	0.069
PM7_COSMO_Area_square_ang	541.66
PM7_COSMO_Volue_cubic_ang	740.12
PM7_Electron_Affinity_ev	-0.069
PM7_Ionization_Energy_ev	8.06
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-3.9955
PM7_Electronigativity_ev	3.9955
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	1.963835680895559
OPENEYE_Name	(2~{E},6~{E},10~{E})-2,6,10-trimethyl-13-[(2~{S})-2-methyl-6-propoxy-chroman-2-yl]-~{N}-phenyl-trideca-2,6,10-trienamide
SMILES	c1ccc(cc1)NC(=O)C(=CCCC(=CCCC(=CCCC2(CCc3cc(ccc3O2)OCCC)C)C)C)C
Canonical_SMILES	CCCOc1ccc2c(c1)CC[C@](O2)(C)CC/C=C(/CC/C=C(/CC/C=C(/C(=O)Nc1ccccc1)C)C)C
InChI	1/C35H47NO3/c1-6-25-38-32-20-21-33-30(26-32)22-24-35(5,39-33)23-12-16-28(3)14-10-13-27(2)15-11-17-29(4)34(37)36-31-18-8-7-9-19-31/h7-9,13,16-21,26H,6,10-12,14-15,22-25H2,1-5H3,(H,36,37)/f/h36H
InChI_3D	1S/C35H47NO3/c1-6-25-38-32-20-21-33-30(26-32)22-24-35(5,39-33)23-12-16-28(3)14-10-13-27(2)15-11-17-29(4)34(37)36-31-18-8-7-9-19-31/h7-9,13,16-21,26H,6,10-12,14-15,22-25H2,1-5H3,(H,36,37)/b27-13+,28-16+,29-17+/t35-/m0/s1
AuxInfo	1/1/N:27,24,25,23,26,34,1,2,3,29,28,30,14,32,31,15,13,4,5,7,6,20,33,21,35,8,17,18,16,9,10,12,11,19,22,36,37,39,38/E:(8,9)(18,19)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;;;w13;w14;w15;s16;s9;s20;s21;s16;s17;s18;s22;;s13;s14;s15;s17s28;s18s29;s22s30;s27;s34;s10s19;d19;s11s22;s12s35;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;/rC:.7553,-9.9562,0;1.7393,-10.1347,0;.4124,-9.0168,0;2.387,-9.366,0;1.0601,-8.2481,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;2.0507,-8.4187,0;1.7374,1.0057,0;;3.9836,-6.1245,0;5.5764,-2.8898,0;7.1691,.3449,0;4.3237,-7.0648,0;5.9165,-3.8302,0;7.5093,-.5955,0;3.6794,-7.8296,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.3082,-7.2404,0;6.901,-4.0058,0;8.4937,-.7711,0;3.8219,1.9422,0;-.861,-3.5012,0;4.6279,-5.3597,0;6.2207,-2.125,0;6.1847,.5205,0;5.2722,-4.5949,0;6.865,-1.3603,0;5.2002,.6961,0;-.8624,-2.5012,0;-.8639,-1.5013,0;2.695,-7.654,0;4.0196,-8.77,0;2.6052,1.5109,0;-.8653,-.5013,0;.4332,-10.3386,0;1.9087,-10.6051,0;-.0799,-8.9297,0;2.8789,-9.4552,0;.8886,-7.7784,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.4914,-6.0366,0;5.0841,-2.802,0;7.4913,.7273,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;5.2204,-7.7327,0;5.396,-6.7482,0;5.8004,-7.3282,0;6.9888,-3.5135,0;6.8132,-4.498,0;7.3932,-4.0936,0;8.5815,-.2789,0;8.4059,-1.2633,0;8.986,-.8589,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;-1.361,-3.502,0;-.361,-3.5005,0;-.8602,-4.0012,0;4.2455,-5.0375,0;5.0103,-5.6818,0;5.8383,-1.8029,0;6.603,-2.4472,0;6.2725,1.0127,0;6.0969,.0283,0;5.6546,-4.9171,0;4.8898,-4.2728,0;7.2474,-1.6824,0;6.4826,-1.0381,0;5.288,1.1883,0;5.1124,.2039,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.5249,-7.1838,0;
Duplicates	CHEMBL5199719_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199719_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199719_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199719_s0.sdf