CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105844 (6090)

Formula C₂₆H₄₁NO₄

MW 431.61

InChIKey KNVXJBPNSDTMNY-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.99

logP 7.0091

PSA 64.63

MR 128.857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.28026

PM7_Total_Energy_ev -5115.87641

PM7_Electronic_Energy_ev -46245.89614

PM7_Dipole_Debye 3.81372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 508.06

PM7_COSMO_Volue_cubic_ang 577.54

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 2.703821748878924

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

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCCCCCCCCCC)OC

Canonical_SMILES CCCCCCCCCCCCC(C(=O)Nc1c(OC)ccc2c1OCCC2=O)(C)C

InChI 1/C26H41NO4/c1-5-6-7-8-9-10-11-12-13-14-18-26(2,3)25(29)27-23-22(30-4)16-15-20-21(28)17-19-31-24(20)23/h15-16H,5-14,17-19H2,1-4H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H41NO4/c1-5-6-7-8-9-10-11-12-13-14-18-26(2,3)25(29)27-23-22(30-4)16-15-20-21(28)17-19-31-24(20)23/h15-16H,5-14,17-19H2,1-4H3,(H,27,29)

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,2,9,25,10,3,7,6,4,5,8,26,27,28,29,31,30/E:(2,3)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;;s7;s9;;;;;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s8s12s13s25;s4s8;d7;d8;s5s10;s6s14;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.0031,16.0135,0;-.9989,4.0131,0;1.0011,4.0138,0;-1.732,1.0005,0;-.0028,15.0135,0;-.0024,14.0135,0;-.0021,13.0135,0;-.0017,12.0135,0;-.0014,11.0135,0;-.001,10.0135,0;-.0007,9.0135,0;-.0003,8.0135,0;0,7.0135,0;.0004,6.0135,0;.0007,5.0135,0;.0011,4.0135,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-.5031,16.0133,0;.4969,16.0137,0;-.0033,16.5135,0;-.9987,3.5131,0;-.9991,4.5131,0;-1.4989,4.013,0;1.0009,4.5138,0;1.0013,3.5138,0;1.5011,4.014,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.4972,15.0137,0;-.5028,15.0133,0;.4976,14.0137,0;-.5024,14.0133,0;.4979,13.0137,0;-.5021,13.0133,0;.4983,12.0137,0;-.5017,12.0133,0;.4986,11.0137,0;-.5014,11.0133,0;.499,10.0137,0;-.501,10.0133,0;.4993,9.0137,0;-.5007,9.0133,0;.4997,8.0137,0;-.5003,8.0133,0;.5,7.0137,0;-.5,7.0133,0;.5004,6.0137,0;-.4996,6.0133,0;.5007,5.0137,0;-.4993,5.0133,0;1.3006,2.764,0;

Duplicates CHEMBL105844

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105844.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105844.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105844.sdf

Formula	C₂₆H₄₁NO₄
MW	431.61
InChIKey	KNVXJBPNSDTMNY-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.99
logP	7.0091
PSA	64.63
MR	128.857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.28026
PM7_Total_Energy_ev	-5115.87641
PM7_Electronic_Energy_ev	-46245.89614
PM7_Dipole_Debye	3.81372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	508.06
PM7_COSMO_Volue_cubic_ang	577.54
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	2.703821748878924
OPENEYE_Name	~{N}-(7-methoxy-4-oxo-chroman-8-yl)-2,2-dimethyl-tetradecanamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)C(C)(C)CCCCCCCCCCCC)OC
Canonical_SMILES	CCCCCCCCCCCCC(C(=O)Nc1c(OC)ccc2c1OCCC2=O)(C)C
InChI	1/C26H41NO4/c1-5-6-7-8-9-10-11-12-13-14-18-26(2,3)25(29)27-23-22(30-4)16-15-20-21(28)17-19-31-24(20)23/h15-16H,5-14,17-19H2,1-4H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H41NO4/c1-5-6-7-8-9-10-11-12-13-14-18-26(2,3)25(29)27-23-22(30-4)16-15-20-21(28)17-19-31-24(20)23/h15-16H,5-14,17-19H2,1-4H3,(H,27,29)
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,2,9,25,10,3,7,6,4,5,8,26,27,28,29,31,30/E:(2,3)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;s3;;s7;s9;;;;;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s8s12s13s25;s4s8;d7;d8;s5s10;s6s14;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.0031,16.0135,0;-.9989,4.0131,0;1.0011,4.0138,0;-1.732,1.0005,0;-.0028,15.0135,0;-.0024,14.0135,0;-.0021,13.0135,0;-.0017,12.0135,0;-.0014,11.0135,0;-.001,10.0135,0;-.0007,9.0135,0;-.0003,8.0135,0;0,7.0135,0;.0004,6.0135,0;.0007,5.0135,0;.0011,4.0135,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-.5031,16.0133,0;.4969,16.0137,0;-.0033,16.5135,0;-.9987,3.5131,0;-.9991,4.5131,0;-1.4989,4.013,0;1.0009,4.5138,0;1.0013,3.5138,0;1.5011,4.014,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.4972,15.0137,0;-.5028,15.0133,0;.4976,14.0137,0;-.5024,14.0133,0;.4979,13.0137,0;-.5021,13.0133,0;.4983,12.0137,0;-.5017,12.0133,0;.4986,11.0137,0;-.5014,11.0133,0;.499,10.0137,0;-.501,10.0133,0;.4993,9.0137,0;-.5007,9.0133,0;.4997,8.0137,0;-.5003,8.0133,0;.5,7.0137,0;-.5,7.0133,0;.5004,6.0137,0;-.4996,6.0133,0;.5007,5.0137,0;-.4993,5.0133,0;1.3006,2.764,0;
Duplicates	CHEMBL105844
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105844.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105844.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105844.sdf