CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108410 (8992)

Formula C₂₆H₃₉NO₃

MW 413.6

InChIKey FPVAONXMTAGWGU-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.05

logP 7.0629

PSA 55.4

MR 125.217

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.42524

PM7_Total_Energy_ev -4793.92171

PM7_Electronic_Energy_ev -43948.84011

PM7_Dipole_Debye 5.30381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 474.4

PM7_COSMO_Volue_cubic_ang 555.63

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.6335

PM7_Electronigativity_ev 4.6335

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.6378329340213784

OPENEYE_Name 1-decyl-~{N}-(7-methyl-4-oxo-chroman-8-yl)cyclopentanecarboxamide

SMILES c1cc(c(c2c1C(=O)CCO2)NC(=O)C3(CCCC3)CCCCCCCCCC)C

Canonical_SMILES CCCCCCCCCCC1(CCCC1)C(=O)Nc1c(C)ccc2c1OCCC2=O

InChI 1/C26H39NO3/c1-3-4-5-6-7-8-9-10-16-26(17-11-12-18-26)25(29)27-23-20(2)13-14-21-22(28)15-19-30-24(21)23/h13-14H,3-12,15-19H2,1-2H3,(H,27,29)/f/h27H

InChI_3D 1S/C26H39NO3/c1-3-4-5-6-7-8-9-10-16-26(17-11-12-18-26)25(29)27-23-20(2)13-14-21-22(28)15-19-30-24(21)23/h13-14H,3-12,15-19H2,1-2H3,(H,27,29)

AuxInfo 1/1/N:17,16,19,21,23,25,26,24,22,20,10,11,2,1,9,18,12,13,14,4,3,7,5,6,8,15,27,28,29,30/E:(11,12)(17,18)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s3;;s7;;s10;s10;s11;s9;s8s12s13;s4;;s15;s17;s18;s19;s20;s21;s22;s23;s24s25;s5s8;d7;d8;s6s14;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:.868,-.4978,0;;1.736,-.0012,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;.3315,5.5721,0;1.0745,6.2439,0;.7386,4.6572,0;1.9445,5.7417,0;3.4774,1.0034,0;1.7329,4.7641,0;-.8675,1.5031,0;12.4221,3.6225,0;3.473,4.5783,0;11.4278,3.7287,0;4.4673,4.4721,0;10.4334,3.8349,0;5.4617,4.3659,0;9.4391,3.9411,0;6.456,4.2597,0;8.4447,4.0473,0;7.4504,4.1535,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;.0371,5.9763,0;-.1014,5.3219,0;1.3681,6.6486,0;.7025,6.5779,0;.2632,4.5024,0;.8433,4.1683,0;2.4196,5.5861,0;2.1484,6.1983,0;3.6497,1.4728,0;3.9696,.9156,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;12.369,3.1253,0;12.4752,4.1197,0;12.9193,3.5694,0;3.4199,4.0811,0;3.5261,5.0754,0;11.4808,4.2259,0;11.3747,3.2315,0;4.4142,3.9749,0;4.5204,4.9692,0;10.4865,4.3321,0;10.3803,3.3377,0;5.4086,3.8687,0;5.5148,4.863,0;9.4922,4.4383,0;9.386,3.4439,0;6.4029,3.7625,0;6.5091,4.7569,0;8.4978,4.5445,0;8.3916,3.5501,0;7.3973,3.6563,0;7.5035,4.6507,0;.4345,2.7636,0;

Duplicates CHEMBL108410

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108410.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108410.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108410.sdf

Formula	C₂₆H₃₉NO₃
MW	413.6
InChIKey	FPVAONXMTAGWGU-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.05
logP	7.0629
PSA	55.4
MR	125.217
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.42524
PM7_Total_Energy_ev	-4793.92171
PM7_Electronic_Energy_ev	-43948.84011
PM7_Dipole_Debye	5.30381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	474.4
PM7_COSMO_Volue_cubic_ang	555.63
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.6335
PM7_Electronigativity_ev	4.6335
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.6378329340213784
OPENEYE_Name	1-decyl-~{N}-(7-methyl-4-oxo-chroman-8-yl)cyclopentanecarboxamide
SMILES	c1cc(c(c2c1C(=O)CCO2)NC(=O)C3(CCCC3)CCCCCCCCCC)C
Canonical_SMILES	CCCCCCCCCCC1(CCCC1)C(=O)Nc1c(C)ccc2c1OCCC2=O
InChI	1/C26H39NO3/c1-3-4-5-6-7-8-9-10-16-26(17-11-12-18-26)25(29)27-23-20(2)13-14-21-22(28)15-19-30-24(21)23/h13-14H,3-12,15-19H2,1-2H3,(H,27,29)/f/h27H
InChI_3D	1S/C26H39NO3/c1-3-4-5-6-7-8-9-10-16-26(17-11-12-18-26)25(29)27-23-20(2)13-14-21-22(28)15-19-30-24(21)23/h13-14H,3-12,15-19H2,1-2H3,(H,27,29)
AuxInfo	1/1/N:17,16,19,21,23,25,26,24,22,20,10,11,2,1,9,18,12,13,14,4,3,7,5,6,8,15,27,28,29,30/E:(11,12)(17,18)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s3;;s7;;s10;s10;s11;s9;s8s12s13;s4;;s15;s17;s18;s19;s20;s21;s22;s23;s24s25;s5s8;d7;d8;s6s14;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:.868,-.4978,0;;1.736,-.0012,0;0,1.0057,0;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;1.7335,3.0141,0;3.4761,-.0036,0;.3315,5.5721,0;1.0745,6.2439,0;.7386,4.6572,0;1.9445,5.7417,0;3.4774,1.0034,0;1.7329,4.7641,0;-.8675,1.5031,0;12.4221,3.6225,0;3.473,4.5783,0;11.4278,3.7287,0;4.4673,4.4721,0;10.4334,3.8349,0;5.4617,4.3659,0;9.4391,3.9411,0;6.456,4.2597,0;8.4447,4.0473,0;7.4504,4.1535,0;.8676,2.5138,0;2.5999,-1.5032,0;2.5997,2.5144,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;.0371,5.9763,0;-.1014,5.3219,0;1.3681,6.6486,0;.7025,6.5779,0;.2632,4.5024,0;.8433,4.1683,0;2.4196,5.5861,0;2.1484,6.1983,0;3.6497,1.4728,0;3.9696,.9156,0;-1.1162,1.0693,0;-1.3013,1.7518,0;-.6188,1.9369,0;12.369,3.1253,0;12.4752,4.1197,0;12.9193,3.5694,0;3.4199,4.0811,0;3.5261,5.0754,0;11.4808,4.2259,0;11.3747,3.2315,0;4.4142,3.9749,0;4.5204,4.9692,0;10.4865,4.3321,0;10.3803,3.3377,0;5.4086,3.8687,0;5.5148,4.863,0;9.4922,4.4383,0;9.386,3.4439,0;6.4029,3.7625,0;6.5091,4.7569,0;8.4978,4.5445,0;8.3916,3.5501,0;7.3973,3.6563,0;7.5035,4.6507,0;.4345,2.7636,0;
Duplicates	CHEMBL108410
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108410.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108410.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108410.sdf