CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109186 (9847)

Formula C₂₆H₃₉NO₄

MW 429.6

InChIKey DYRANSXLAKFTAH-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 10

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 6.87

logP 6.9325

PSA 68.54

MR 130.486

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.34121

PM7_Total_Energy_ev -5088.29728

PM7_Electronic_Energy_ev -47184.34468

PM7_Dipole_Debye 6.66053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.829

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 486.8

PM7_COSMO_Volue_cubic_ang 580.46

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.829

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 2.8065052994823763

OPENEYE_Name ~{N}-(2-ethyl-7-methoxy-4-oxo-chromen-8-yl)-2,2-dimethyl-dodecanamide

SMILES c1cc(c(c2c1c(=O)cc(o2)CC)NC(=O)C(C)(C)CCCCCCCCCC)OC

Canonical_SMILES CCCCCCCCCCC(C(=O)Nc1c(OC)ccc2c1oc(CC)cc2=O)(C)C

InChI 1/C26H39NO4/c1-6-8-9-10-11-12-13-14-17-26(3,4)25(29)27-23-22(30-5)16-15-20-21(28)18-19(7-2)31-24(20)23/h15-16,18H,6-14,17H2,1-5H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H39NO4/c1-6-8-9-10-11-12-13-14-17-26(3,4)25(29)27-23-22(30-5)16-15-20-21(28)18-19(7-2)31-24(20)23/h15-16,18H,6-14,17H2,1-5H3,(H,27,29)

AuxInfo 1/1/N:12,11,13,14,15,17,16,18,19,20,21,22,23,24,1,2,25,7,9,3,8,6,4,5,10,26,27,28,29,31,30/E:(3,4)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;;s3s7;d7;;;;;;;s9s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s10s13s14s25;s4s10;d8;d10;s5s9;s6s15;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;.0014,3.0135,0;5.2118,1.9994,0;-.0024,14.0135,0;-.9989,4.0131,0;1.0011,4.0138,0;-1.732,1.0005,0;4.3446,1.5014,0;-.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;3.9084,-.2548,0;4.9628,2.4329,0;5.4608,1.5658,0;5.6454,2.2483,0;-.5024,14.0133,0;.4976,14.0137,0;-.0026,14.5135,0;-.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;4.0956,1.935,0;4.5936,1.0678,0;.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 CHEMBL109186

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109186.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109186.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109186.sdf

Formula	C₂₆H₃₉NO₄
MW	429.6
InChIKey	DYRANSXLAKFTAH-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	10
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	6.87
logP	6.9325
PSA	68.54
MR	130.486
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.34121
PM7_Total_Energy_ev	-5088.29728
PM7_Electronic_Energy_ev	-47184.34468
PM7_Dipole_Debye	6.66053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.829
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	486.8
PM7_COSMO_Volue_cubic_ang	580.46
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.829
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	2.8065052994823763
OPENEYE_Name	~{N}-(2-ethyl-7-methoxy-4-oxo-chromen-8-yl)-2,2-dimethyl-dodecanamide
SMILES	c1cc(c(c2c1c(=O)cc(o2)CC)NC(=O)C(C)(C)CCCCCCCCCC)OC
Canonical_SMILES	CCCCCCCCCCC(C(=O)Nc1c(OC)ccc2c1oc(CC)cc2=O)(C)C
InChI	1/C26H39NO4/c1-6-8-9-10-11-12-13-14-17-26(3,4)25(29)27-23-22(30-5)16-15-20-21(28)18-19(7-2)31-24(20)23/h15-16,18H,6-14,17H2,1-5H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H39NO4/c1-6-8-9-10-11-12-13-14-17-26(3,4)25(29)27-23-22(30-5)16-15-20-21(28)18-19(7-2)31-24(20)23/h15-16,18H,6-14,17H2,1-5H3,(H,27,29)
AuxInfo	1/1/N:12,11,13,14,15,17,16,18,19,20,21,22,23,24,1,2,25,7,9,3,8,6,4,5,10,26,27,28,29,31,30/E:(3,4)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;;s3s7;d7;;;;;;;s9s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s10s13s14s25;s4s10;d8;d10;s5s9;s6s15;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;.0014,3.0135,0;5.2118,1.9994,0;-.0024,14.0135,0;-.9989,4.0131,0;1.0011,4.0138,0;-1.732,1.0005,0;4.3446,1.5014,0;-.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;3.9084,-.2548,0;4.9628,2.4329,0;5.4608,1.5658,0;5.6454,2.2483,0;-.5024,14.0133,0;.4976,14.0137,0;-.0026,14.5135,0;-.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;4.0956,1.935,0;4.5936,1.0678,0;.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	CHEMBL109186
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109186.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109186.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109186.sdf