CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110683 (11559)

Formula C₂₇H₃₅NO₅

MW 453.58

InChIKey UFVCJFSEGYZIQT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 70

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 6.05

logP 6.5052

PSA 73.86

MR 131.476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.63799

PM7_Total_Energy_ev -5451.71883

PM7_Electronic_Energy_ev -45349.13334

PM7_Dipole_Debye 4.95219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 519.02

PM7_COSMO_Volue_cubic_ang 566.36

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.7367570904341334

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

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)c3ccc(cc3)OCCCCCCCCCC)OC

Canonical_SMILES CCCCCCCCCCOc1ccc(cc1)C(=O)Nc1c(OC)ccc2c1OCCC2=O

InChI 1/C27H35NO5/c1-3-4-5-6-7-8-9-10-18-32-21-13-11-20(12-14-21)27(30)28-25-24(31-2)16-15-22-23(29)17-19-33-26(22)25/h11-16H,3-10,17-19H2,1-2H3,(H,28,30)/f/h28H

InChI_3D 1S/C27H35NO5/c1-3-4-5-6-7-8-9-10-18-32-21-13-11-20(12-14-21)27(30)28-25-24(31-2)16-15-22-23(29)17-19-33-26(22)25/h11-16H,3-10,17-19H2,1-2H3,(H,28,30)

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,25,26,2,3,5,6,1,4,15,27,16,8,11,7,13,12,9,10,14,28,29,30,32,33,31/E:(11,12)(13,14)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;d7s9;s5d6;s4d9;s7;s8;s13;s15;;;s17;s19;s20;s21;s22;s23;s24;s25;s26;s9s14;d13;d14;s10s16;s12s18;s11s27;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:.868,-.4978,0;.8684,4.5113,0;-.8666,4.5107,0;;.8681,5.5165,0;-.8669,5.5159,0;1.736,-.0012,0;.0011,4.0135,0;.868,1.5138,0;1.7374,1.0057,0;.0004,6.0239,0;0,1.0057,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;8.6585,12.0269,0;-1.732,1.0005,0;7.7927,11.5266,0;6.9268,11.0263,0;6.061,10.526,0;5.1951,10.0257,0;4.3293,9.5254,0;3.4634,9.0251,0;2.5976,8.5248,0;1.7317,8.0245,0;.8659,7.5242,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;-.8675,1.5031,0;0,7.0239,0;.8677,-.9978,0;1.3012,4.2608,0;-1.2991,4.2599,0;-.4327,-.2506,0;1.3017,5.7654,0;-1.3008,5.7645,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;8.9087,11.594,0;8.4084,12.4599,0;9.0915,12.2771,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.5425,11.9596,0;8.0428,11.0937,0;6.6767,11.4593,0;7.177,10.5934,0;5.8108,10.959,0;6.3111,10.0931,0;4.945,10.4586,0;5.4453,9.5928,0;4.0791,9.9583,0;4.5794,9.0925,0;3.2133,9.458,0;3.7136,8.5922,0;2.3474,8.9577,0;2.8477,8.0919,0;1.4816,8.4574,0;1.9819,7.5916,0;.6157,7.9571,0;1.116,7.0913,0;1.3006,2.764,0;

Duplicates CHEMBL110683

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110683.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110683.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110683.sdf

Formula	C₂₇H₃₅NO₅
MW	453.58
InChIKey	UFVCJFSEGYZIQT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	70
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	6.05
logP	6.5052
PSA	73.86
MR	131.476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.63799
PM7_Total_Energy_ev	-5451.71883
PM7_Electronic_Energy_ev	-45349.13334
PM7_Dipole_Debye	4.95219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	519.02
PM7_COSMO_Volue_cubic_ang	566.36
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.7367570904341334
OPENEYE_Name	4-decoxy-~{N}-(7-methoxy-4-oxo-chroman-8-yl)benzamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)c3ccc(cc3)OCCCCCCCCCC)OC
Canonical_SMILES	CCCCCCCCCCOc1ccc(cc1)C(=O)Nc1c(OC)ccc2c1OCCC2=O
InChI	1/C27H35NO5/c1-3-4-5-6-7-8-9-10-18-32-21-13-11-20(12-14-21)27(30)28-25-24(31-2)16-15-22-23(29)17-19-33-26(22)25/h11-16H,3-10,17-19H2,1-2H3,(H,28,30)/f/h28H
InChI_3D	1S/C27H35NO5/c1-3-4-5-6-7-8-9-10-18-32-21-13-11-20(12-14-21)27(30)28-25-24(31-2)16-15-22-23(29)17-19-33-26(22)25/h11-16H,3-10,17-19H2,1-2H3,(H,28,30)
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,25,26,2,3,5,6,1,4,15,27,16,8,11,7,13,12,9,10,14,28,29,30,32,33,31/E:(11,12)(13,14)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;d7s9;s5d6;s4d9;s7;s8;s13;s15;;;s17;s19;s20;s21;s22;s23;s24;s25;s26;s9s14;d13;d14;s10s16;s12s18;s11s27;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:.868,-.4978,0;.8684,4.5113,0;-.8666,4.5107,0;;.8681,5.5165,0;-.8669,5.5159,0;1.736,-.0012,0;.0011,4.0135,0;.868,1.5138,0;1.7374,1.0057,0;.0004,6.0239,0;0,1.0057,0;2.6026,-.5032,0;.0014,3.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;8.6585,12.0269,0;-1.732,1.0005,0;7.7927,11.5266,0;6.9268,11.0263,0;6.061,10.526,0;5.1951,10.0257,0;4.3293,9.5254,0;3.4634,9.0251,0;2.5976,8.5248,0;1.7317,8.0245,0;.8659,7.5242,0;.8676,2.5138,0;2.5999,-1.5032,0;-.8644,2.5132,0;2.6052,1.5109,0;-.8675,1.5031,0;0,7.0239,0;.8677,-.9978,0;1.3012,4.2608,0;-1.2991,4.2599,0;-.4327,-.2506,0;1.3017,5.7654,0;-1.3008,5.7645,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;8.9087,11.594,0;8.4084,12.4599,0;9.0915,12.2771,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.5425,11.9596,0;8.0428,11.0937,0;6.6767,11.4593,0;7.177,10.5934,0;5.8108,10.959,0;6.3111,10.0931,0;4.945,10.4586,0;5.4453,9.5928,0;4.0791,9.9583,0;4.5794,9.0925,0;3.2133,9.458,0;3.7136,8.5922,0;2.3474,8.9577,0;2.8477,8.0919,0;1.4816,8.4574,0;1.9819,7.5916,0;.6157,7.9571,0;1.116,7.0913,0;1.3006,2.764,0;
Duplicates	CHEMBL110683
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110683.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110683.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110683.sdf