CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108688 (9306)

Formula C₂₆H₃₃NO₄

MW 423.55

InChIKey HTULFNKKSVCTRL-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 6

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 5.4

logP 5.8913

PSA 64.63

MR 124.502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.00378

PM7_Total_Energy_ev -5006.79994

PM7_Electronic_Energy_ev -44549.38677

PM7_Dipole_Debye 3.6986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 469

PM7_COSMO_Volue_cubic_ang 544.27

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -4.68

PM7_Electronigativity_ev 4.68

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 2.727571606475716

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

SMILES c1ccc(cc1)CCCCCCC(C(=O)Nc2c3c(ccc2OC)C(=O)CCO3)(C)C

Canonical_SMILES COc1ccc2c(c1NC(=O)C(CCCCCCc1ccccc1)(C)C)OCCC2=O

InChI 1/C26H33NO4/c1-26(2,17-10-5-4-7-11-19-12-8-6-9-13-19)25(29)27-23-22(30-3)15-14-20-21(28)16-18-31-24(20)23/h6,8-9,12-15H,4-5,7,10-11,16-18H2,1-3H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H33NO4/c1-26(2,17-10-5-4-7-11-19-12-8-6-9-13-19)25(29)27-23-22(30-3)15-14-20-21(28)16-18-31-24(20)23/h6,8-9,12-15H,4-5,7,10-11,16-18H2,1-3H3,(H,27,29)

AuxInfo 1/1/N:17,18,19,22,23,1,21,2,3,24,20,5,6,4,7,15,25,16,9,8,13,12,10,11,14,26,27,28,29,31,30/E:(1,2)(8,9)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;d8s10;s7d10;s8;;s13;s15;;;;s9;s20;s21;s22;s23;s24;s14s17s18s25;s10s14;d13;d14;s11s16;s12s19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-.0021,13.0239,0;.8656,12.5267,0;-.8694,12.5261,0;.868,-.4978,0;.866,11.5215,0;-.869,11.5209,0;;1.736,-.0012,0;-.0014,11.0135,0;.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;-.9989,4.0131,0;1.0011,4.0138,0;-1.732,1.0005,0;-.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;-.0022,13.5239,0;1.2982,12.7775,0;-1.3021,12.7766,0;.8677,-.9978,0;1.2998,11.2729,0;-1.3027,11.272,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-.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;.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 CHEMBL108688

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108688.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108688.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108688.sdf

Formula	C₂₆H₃₃NO₄
MW	423.55
InChIKey	HTULFNKKSVCTRL-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	6
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	5.4
logP	5.8913
PSA	64.63
MR	124.502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.00378
PM7_Total_Energy_ev	-5006.79994
PM7_Electronic_Energy_ev	-44549.38677
PM7_Dipole_Debye	3.6986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	469
PM7_COSMO_Volue_cubic_ang	544.27
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-4.68
PM7_Electronigativity_ev	4.68
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	2.727571606475716
OPENEYE_Name	~{N}-(7-methoxy-4-oxo-chroman-8-yl)-2,2-dimethyl-8-phenyl-octanamide
SMILES	c1ccc(cc1)CCCCCCC(C(=O)Nc2c3c(ccc2OC)C(=O)CCO3)(C)C
Canonical_SMILES	COc1ccc2c(c1NC(=O)C(CCCCCCc1ccccc1)(C)C)OCCC2=O
InChI	1/C26H33NO4/c1-26(2,17-10-5-4-7-11-19-12-8-6-9-13-19)25(29)27-23-22(30-3)15-14-20-21(28)16-18-31-24(20)23/h6,8-9,12-15H,4-5,7,10-11,16-18H2,1-3H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H33NO4/c1-26(2,17-10-5-4-7-11-19-12-8-6-9-13-19)25(29)27-23-22(30-3)15-14-20-21(28)16-18-31-24(20)23/h6,8-9,12-15H,4-5,7,10-11,16-18H2,1-3H3,(H,27,29)
AuxInfo	1/1/N:17,18,19,22,23,1,21,2,3,24,20,5,6,4,7,15,25,16,9,8,13,12,10,11,14,26,27,28,29,31,30/E:(1,2)(8,9)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;d8s10;s7d10;s8;;s13;s15;;;;s9;s20;s21;s22;s23;s24;s14s17s18s25;s10s14;d13;d14;s11s16;s12s19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-.0021,13.0239,0;.8656,12.5267,0;-.8694,12.5261,0;.868,-.4978,0;.866,11.5215,0;-.869,11.5209,0;;1.736,-.0012,0;-.0014,11.0135,0;.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;-.9989,4.0131,0;1.0011,4.0138,0;-1.732,1.0005,0;-.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;-.0022,13.5239,0;1.2982,12.7775,0;-1.3021,12.7766,0;.8677,-.9978,0;1.2998,11.2729,0;-1.3027,11.272,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-.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;.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	CHEMBL108688
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108688.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108688.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108688.sdf