CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110276 (11111)

Formula C₂₆H₃₃NO₄

MW 423.55

InChIKey QAMCEORSKKQVMR-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 7

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 5.3

logP 5.8913

PSA 64.63

MR 124.502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.29702

PM7_Total_Energy_ev -5006.79653

PM7_Electronic_Energy_ev -43982.76053

PM7_Dipole_Debye 5.75257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 467.96

PM7_COSMO_Volue_cubic_ang 545.84

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 2.7955678816199376

OPENEYE_Name 2,2-dimethyl-~{N}-[4-oxo-7-(6-phenylhexoxy)chroman-8-yl]propanamide

SMILES c1ccc(cc1)CCCCCCOc2ccc3c(c2NC(=O)C(C)(C)C)OCCC3=O

Canonical_SMILES O=C(C(C)(C)C)Nc1c(OCCCCCCc2ccccc2)ccc2c1OCCC2=O

InChI 1/C26H33NO4/c1-26(2,3)25(29)27-23-22(15-14-20-21(28)16-18-31-24(20)23)30-17-10-5-4-7-11-19-12-8-6-9-13-19/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(2,3)25(29)27-23-22(15-14-20-21(28)16-18-31-24(20)23)30-17-10-5-4-7-11-19-12-8-6-9-13-19/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:(1,2,3)(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;s14s17s18s19;s10s14;d13;d14;s11s16;s12s25;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:-8.6572,-3.0255,0;-8.6631,-2.0254,0;-7.7911,-3.5254,0;.868,-.4978,0;-7.7941,-1.5202,0;-6.9221,-3.0202,0;;1.736,-.0012,0;-6.9192,-2.015,0;.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;.0007,5.0135,0;-6.0547,-1.5125,0;-5.1901,-1.0099,0;-4.3256,-.5073,0;-3.4611,-.0047,0;-2.5966,.4979,0;-1.732,1.0005,0;.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;-9.0895,-3.2768,0;-9.0972,-1.7774,0;-7.7903,-4.0254,0;.8677,-.9978,0;-7.7971,-1.0202,0;-6.4891,-3.2702,0;-.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;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;-6.306,-1.0802,0;-5.8034,-1.9447,0;-5.4414,-.5776,0;-4.9388,-1.4421,0;-4.5769,-.075,0;-4.0743,-.9395,0;-3.7124,.4276,0;-3.2098,-.4369,0;-2.8479,.9302,0;-2.3453,.0657,0;-1.9833,1.4328,0;-1.4807,.5682,0;1.3006,2.764,0;

Duplicates CHEMBL110276

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110276.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110276.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110276.sdf

Formula	C₂₆H₃₃NO₄
MW	423.55
InChIKey	QAMCEORSKKQVMR-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	7
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	5.3
logP	5.8913
PSA	64.63
MR	124.502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.29702
PM7_Total_Energy_ev	-5006.79653
PM7_Electronic_Energy_ev	-43982.76053
PM7_Dipole_Debye	5.75257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	467.96
PM7_COSMO_Volue_cubic_ang	545.84
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	2.7955678816199376
OPENEYE_Name	2,2-dimethyl-~{N}-[4-oxo-7-(6-phenylhexoxy)chroman-8-yl]propanamide
SMILES	c1ccc(cc1)CCCCCCOc2ccc3c(c2NC(=O)C(C)(C)C)OCCC3=O
Canonical_SMILES	O=C(C(C)(C)C)Nc1c(OCCCCCCc2ccccc2)ccc2c1OCCC2=O
InChI	1/C26H33NO4/c1-26(2,3)25(29)27-23-22(15-14-20-21(28)16-18-31-24(20)23)30-17-10-5-4-7-11-19-12-8-6-9-13-19/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(2,3)25(29)27-23-22(15-14-20-21(28)16-18-31-24(20)23)30-17-10-5-4-7-11-19-12-8-6-9-13-19/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:(1,2,3)(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;s14s17s18s19;s10s14;d13;d14;s11s16;s12s25;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:-8.6572,-3.0255,0;-8.6631,-2.0254,0;-7.7911,-3.5254,0;.868,-.4978,0;-7.7941,-1.5202,0;-6.9221,-3.0202,0;;1.736,-.0012,0;-6.9192,-2.015,0;.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;.0007,5.0135,0;-6.0547,-1.5125,0;-5.1901,-1.0099,0;-4.3256,-.5073,0;-3.4611,-.0047,0;-2.5966,.4979,0;-1.732,1.0005,0;.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;-9.0895,-3.2768,0;-9.0972,-1.7774,0;-7.7903,-4.0254,0;.8677,-.9978,0;-7.7971,-1.0202,0;-6.4891,-3.2702,0;-.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;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;-6.306,-1.0802,0;-5.8034,-1.9447,0;-5.4414,-.5776,0;-4.9388,-1.4421,0;-4.5769,-.075,0;-4.0743,-.9395,0;-3.7124,.4276,0;-3.2098,-.4369,0;-2.8479,.9302,0;-2.3453,.0657,0;-1.9833,1.4328,0;-1.4807,.5682,0;1.3006,2.764,0;
Duplicates	CHEMBL110276
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110276.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110276.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110276.sdf