CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109067 (9721)

Formula C₂₉H₃₉NO₅

MW 481.63

InChIKey HPBFHVBGRWKDPC-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 14

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 1

XLogP3 0

XLogP 6.64

logP 7.122

PSA 73.86

MR 141.408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.14319

PM7_Total_Energy_ev -5751.99696

PM7_Electronic_Energy_ev -51427.76706

PM7_Dipole_Debye 4.44424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 543.51

PM7_COSMO_Volue_cubic_ang 614

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 2.7549745240761476

OPENEYE_Name 4-decoxy-~{N}-(7-methoxy-4-oxo-chroman-8-yl)-2,6-dimethyl-benzamide

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)c3c(cc(cc3C)OCCCCCCCCCC)C)OC

Canonical_SMILES CCCCCCCCCCOc1cc(C)c(c(c1)C)C(=O)Nc1c(OC)ccc2c1OCCC2=O

InChI 1/C29H39NO5/c1-5-6-7-8-9-10-11-12-16-34-22-18-20(2)26(21(3)19-22)29(32)30-27-25(33-4)14-13-23-24(31)15-17-35-28(23)27/h13-14,18-19H,5-12,15-17H2,1-4H3,(H,30,32)/f/h30H

InChI_3D 1S/C29H39NO5/c1-5-6-7-8-9-10-11-12-16-34-22-18-20(2)26(21(3)19-22)29(32)30-27-25(33-4)14-13-23-24(31)15-17-35-28(23)27/h13-14,18-19H,5-12,15-17H2,1-4H3,(H,30,32)

AuxInfo 1/1/N:19,17,18,20,21,22,23,24,25,26,27,28,1,2,15,29,16,3,4,7,8,12,5,13,11,6,9,10,14,30,31,32,34,35,33/E:(2,3)(18,19)(20,21)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3s6;s4d6;;d5s9;s2d9;s3d4;s5;s6;s13;s15;s7;s8;;;s19;s21;s22;s23;s24;s25;s26;s27;s28;s9s14;d13;d14;s10s16;s11s20;s12s29;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:.868,-.4978,0;;.8678,6.2665,0;-.8672,6.2659,0;1.736,-.0012,0;.0008,4.7635,0;.8682,5.2613,0;-.8668,5.2607,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;.0001,6.7739,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7336,4.7603,0;-1.732,4.7591,0;8.6583,12.7769,0;-1.732,1.0005,0;7.7924,12.2766,0;6.9266,11.7763,0;6.0607,11.276,0;5.1949,10.7757,0;4.329,10.2754,0;3.4632,9.7751,0;2.5973,9.2748,0;1.7315,8.7745,0;.8656,8.2742,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;-.8675,1.5031,0;-.0002,7.7739,0;.8677,-.9978,0;-.4327,-.2506,0;1.3015,6.5154,0;-1.301,6.5145,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;1.9841,5.1931,0;2.1664,4.5099,0;1.4832,4.3276,0;-1.9827,5.1917,0;-2.1645,4.5084,0;-1.4812,4.3266,0;8.9084,12.344,0;8.4081,13.2099,0;9.0912,13.0271,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.5423,12.7096,0;8.0426,11.8437,0;6.6764,12.2093,0;7.1767,11.3434,0;5.8106,11.709,0;6.3109,10.8431,0;4.9447,11.2086,0;5.445,10.3428,0;4.0789,10.7083,0;4.5792,9.8425,0;3.213,10.208,0;3.7133,9.3422,0;2.3472,9.7077,0;2.8475,8.8419,0;1.4813,9.2074,0;1.9816,8.3416,0;.6155,8.7071,0;1.1158,7.8413,0;1.3006,2.764,0;

Duplicates CHEMBL109067

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109067.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109067.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109067.sdf

Formula	C₂₉H₃₉NO₅
MW	481.63
InChIKey	HPBFHVBGRWKDPC-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	14
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	1
XLogP3	0
XLogP	6.64
logP	7.122
PSA	73.86
MR	141.408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.14319
PM7_Total_Energy_ev	-5751.99696
PM7_Electronic_Energy_ev	-51427.76706
PM7_Dipole_Debye	4.44424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	543.51
PM7_COSMO_Volue_cubic_ang	614
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	2.7549745240761476
OPENEYE_Name	4-decoxy-~{N}-(7-methoxy-4-oxo-chroman-8-yl)-2,6-dimethyl-benzamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)c3c(cc(cc3C)OCCCCCCCCCC)C)OC
Canonical_SMILES	CCCCCCCCCCOc1cc(C)c(c(c1)C)C(=O)Nc1c(OC)ccc2c1OCCC2=O
InChI	1/C29H39NO5/c1-5-6-7-8-9-10-11-12-16-34-22-18-20(2)26(21(3)19-22)29(32)30-27-25(33-4)14-13-23-24(31)15-17-35-28(23)27/h13-14,18-19H,5-12,15-17H2,1-4H3,(H,30,32)/f/h30H
InChI_3D	1S/C29H39NO5/c1-5-6-7-8-9-10-11-12-16-34-22-18-20(2)26(21(3)19-22)29(32)30-27-25(33-4)14-13-23-24(31)15-17-35-28(23)27/h13-14,18-19H,5-12,15-17H2,1-4H3,(H,30,32)
AuxInfo	1/1/N:19,17,18,20,21,22,23,24,25,26,27,28,1,2,15,29,16,3,4,7,8,12,5,13,11,6,9,10,14,30,31,32,34,35,33/E:(2,3)(18,19)(20,21)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3s6;s4d6;;d5s9;s2d9;s3d4;s5;s6;s13;s15;s7;s8;;;s19;s21;s22;s23;s24;s25;s26;s27;s28;s9s14;d13;d14;s10s16;s11s20;s12s29;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:.868,-.4978,0;;.8678,6.2665,0;-.8672,6.2659,0;1.736,-.0012,0;.0008,4.7635,0;.8682,5.2613,0;-.8668,5.2607,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;.0001,6.7739,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;1.7336,4.7603,0;-1.732,4.7591,0;8.6583,12.7769,0;-1.732,1.0005,0;7.7924,12.2766,0;6.9266,11.7763,0;6.0607,11.276,0;5.1949,10.7757,0;4.329,10.2754,0;3.4632,9.7751,0;2.5973,9.2748,0;1.7315,8.7745,0;.8656,8.2742,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;-.8675,1.5031,0;-.0002,7.7739,0;.8677,-.9978,0;-.4327,-.2506,0;1.3015,6.5154,0;-1.301,6.5145,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;1.9841,5.1931,0;2.1664,4.5099,0;1.4832,4.3276,0;-1.9827,5.1917,0;-2.1645,4.5084,0;-1.4812,4.3266,0;8.9084,12.344,0;8.4081,13.2099,0;9.0912,13.0271,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.5423,12.7096,0;8.0426,11.8437,0;6.6764,12.2093,0;7.1767,11.3434,0;5.8106,11.709,0;6.3109,10.8431,0;4.9447,11.2086,0;5.445,10.3428,0;4.0789,10.7083,0;4.5792,9.8425,0;3.213,10.208,0;3.7133,9.3422,0;2.3472,9.7077,0;2.8475,8.8419,0;1.4813,9.2074,0;1.9816,8.3416,0;.6155,8.7071,0;1.1158,7.8413,0;1.3006,2.764,0;
Duplicates	CHEMBL109067
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109067.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109067.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109067.sdf