CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108464 (9058)

Formula C₂₄H₃₅NO₄

MW 401.54

InChIKey WBJBFHGKIINNGU-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 13

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 6.27

logP 6.3701

PSA 68.54

MR 120.713

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.29419

PM7_Total_Energy_ev -4788.35391

PM7_Electronic_Energy_ev -41710.48728

PM7_Dipole_Debye 4.36709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 464.62

PM7_COSMO_Volue_cubic_ang 528.23

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.8446223101657186

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

SMILES c1cc(c(c2c1c(=O)cco2)NC(=O)C(C)(C)CCCCCCCCCC)OC

Canonical_SMILES CCCCCCCCCCC(C(=O)Nc1c(OC)ccc2c1occc2=O)(C)C

InChI 1/C24H35NO4/c1-5-6-7-8-9-10-11-12-16-24(2,3)23(27)25-21-20(28-4)14-13-18-19(26)15-17-29-22(18)21/h13-15,17H,5-12,16H2,1-4H3,(H,25,27)/f/h25H

InChI_3D 1S/C24H35NO4/c1-5-6-7-8-9-10-11-12-16-24(2,3)23(27)25-21-20(28-4)14-13-18-19(26)15-17-29-22(18)21/h13-15,17H,5-12,16H2,1-4H3,(H,25,27)

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,19,20,21,22,1,2,7,23,8,3,9,6,4,5,10,24,25,26,27,29,28/E:(2,3)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;;d7;s3s7;;;;;;s11;s15;s16;s17;s18;s19;s20;s21;s22;s10s12s13s23;s4s10;d9;d10;s5s8;s6s14;s1;s2;s7;s8;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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.0014,3.0135,0;-.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;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;3.911,1.2524,0;-.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 CHEMBL108464

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108464.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108464.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108464.sdf

Formula	C₂₄H₃₅NO₄
MW	401.54
InChIKey	WBJBFHGKIINNGU-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	13
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	6.27
logP	6.3701
PSA	68.54
MR	120.713
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.29419
PM7_Total_Energy_ev	-4788.35391
PM7_Electronic_Energy_ev	-41710.48728
PM7_Dipole_Debye	4.36709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	464.62
PM7_COSMO_Volue_cubic_ang	528.23
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.8446223101657186
OPENEYE_Name	~{N}-(7-methoxy-4-oxo-chromen-8-yl)-2,2-dimethyl-dodecanamide
SMILES	c1cc(c(c2c1c(=O)cco2)NC(=O)C(C)(C)CCCCCCCCCC)OC
Canonical_SMILES	CCCCCCCCCCC(C(=O)Nc1c(OC)ccc2c1occc2=O)(C)C
InChI	1/C24H35NO4/c1-5-6-7-8-9-10-11-12-16-24(2,3)23(27)25-21-20(28-4)14-13-18-19(26)15-17-29-22(18)21/h13-15,17H,5-12,16H2,1-4H3,(H,25,27)/f/h25H
InChI_3D	1S/C24H35NO4/c1-5-6-7-8-9-10-11-12-16-24(2,3)23(27)25-21-20(28-4)14-13-18-19(26)15-17-29-22(18)21/h13-15,17H,5-12,16H2,1-4H3,(H,25,27)
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,19,20,21,22,1,2,7,23,8,3,9,6,4,5,10,24,25,26,27,29,28/E:(2,3)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3s4;s2d4;;d7;s3s7;;;;;;s11;s15;s16;s17;s18;s19;s20;s21;s22;s10s12s13s23;s4s10;d9;d10;s5s8;s6s14;s1;s2;s7;s8;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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.0014,3.0135,0;-.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;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;3.911,1.2524,0;-.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	CHEMBL108464
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108464.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108464.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108464.sdf