CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109011 (9656)

Formula C₂₄H₃₉NO₃

MW 389.58

InChIKey QFHAMWWYOSNBMD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.93

logP 6.5887

PSA 47.56

MR 118.822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.72368

PM7_Total_Energy_ev -4547.82236

PM7_Electronic_Energy_ev -40853.68946

PM7_Dipole_Debye 3.89575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.328

PM7_LUMO_Energy_ev 0.168

PM7_COSMO_Area_square_ang 463.91

PM7_COSMO_Volue_cubic_ang 526.48

PM7_Electron_Affinity_ev -0.168

PM7_Ionization_Energy_ev 8.328

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -4.08

PM7_Electronigativity_ev 4.08

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 1.959322033898305

OPENEYE_Name ~{N}-(7-methoxychroman-8-yl)-2,2-dimethyl-dodecanamide

SMILES c1cc(c(c2c1CCCO2)NC(=O)C(C)(C)CCCCCCCCCC)OC

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

InChI 1/C24H39NO3/c1-5-6-7-8-9-10-11-12-17-24(2,3)23(26)25-21-20(27-4)16-15-19-14-13-18-28-22(19)21/h15-16H,5-14,17-18H2,1-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H39NO3/c1-5-6-7-8-9-10-11-12-17-24(2,3)23(26)25-21-20(27-4)16-15-19-14-13-18-28-22(19)21/h15-16H,5-14,17-18H2,1-4H3,(H,25,26)

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,19,20,21,22,9,8,1,2,23,10,3,6,4,5,7,24,25,26,28,27/E:(2,3)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;;s3;s8;s9;;;;;s11;s15;s16;s17;s18;s19;s20;s21;s22;s7s12s13s23;s4s7;d7;s5s10;s6s14;s1;s2;s8;s8;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;s25;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;.0014,3.0135,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.0024,14.0135,0;-.9989,4.0131,0;1.0011,4.0138,0;-1.732,1.0005,0;-.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;-.8644,2.5132,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-.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;.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 CHEMBL109011

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109011.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109011.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109011.sdf

Formula	C₂₄H₃₉NO₃
MW	389.58
InChIKey	QFHAMWWYOSNBMD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.93
logP	6.5887
PSA	47.56
MR	118.822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.72368
PM7_Total_Energy_ev	-4547.82236
PM7_Electronic_Energy_ev	-40853.68946
PM7_Dipole_Debye	3.89575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.328
PM7_LUMO_Energy_ev	0.168
PM7_COSMO_Area_square_ang	463.91
PM7_COSMO_Volue_cubic_ang	526.48
PM7_Electron_Affinity_ev	-0.168
PM7_Ionization_Energy_ev	8.328
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-4.08
PM7_Electronigativity_ev	4.08
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	1.959322033898305
OPENEYE_Name	~{N}-(7-methoxychroman-8-yl)-2,2-dimethyl-dodecanamide
SMILES	c1cc(c(c2c1CCCO2)NC(=O)C(C)(C)CCCCCCCCCC)OC
Canonical_SMILES	CCCCCCCCCCC(C(=O)Nc1c(OC)ccc2c1OCCC2)(C)C
InChI	1/C24H39NO3/c1-5-6-7-8-9-10-11-12-17-24(2,3)23(26)25-21-20(27-4)16-15-19-14-13-18-28-22(19)21/h15-16H,5-14,17-18H2,1-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H39NO3/c1-5-6-7-8-9-10-11-12-17-24(2,3)23(26)25-21-20(27-4)16-15-19-14-13-18-28-22(19)21/h15-16H,5-14,17-18H2,1-4H3,(H,25,26)
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,19,20,21,22,9,8,1,2,23,10,3,6,4,5,7,24,25,26,28,27/E:(2,3)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;;s3;s8;s9;;;;;s11;s15;s16;s17;s18;s19;s20;s21;s22;s7s12s13s23;s4s7;d7;s5s10;s6s14;s1;s2;s8;s8;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;s25;/rC:.868,-.4978,0;;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;.0014,3.0135,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.0024,14.0135,0;-.9989,4.0131,0;1.0011,4.0138,0;-1.732,1.0005,0;-.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;-.8644,2.5132,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-.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;.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	CHEMBL109011
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109011.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109011.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109011.sdf