CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110515_t0 (11367)

Formula C₂₆H₃₈N₂O₆

MW 474.6

InChIKey FDCCGJMMZOSSDI-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 7.0859

PSA 114.29

MR 133.985

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.79434

PM7_Total_Energy_ev -5848.62066

PM7_Electronic_Energy_ev -54782.0473

PM7_Dipole_Debye 10.27489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 509.84

PM7_COSMO_Volue_cubic_ang 595.74

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -5.293

PM7_Electronigativity_ev 5.293

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 3.541826675094817

OPENEYE_Name 1-decyl-~{N}-(7-methoxy-6-nitro-4-oxo-chroman-8-yl)cyclopentanecarboxamide

SMILES c1c2c(c(c(c1[N+](=O)[O-])OC)NC(=O)C3(CCCC3)CCCCCCCCCC)OCCC2=O

Canonical_SMILES CCCCCCCCCCC1(CCCC1)C(=O)Nc1c2OCCC(=O)c2cc(c1OC)[N](=O)O

InChI 1/C26H38N2O6/c1-3-4-5-6-7-8-9-10-14-26(15-11-12-16-26)25(30)27-22-23-19(21(29)13-17-34-23)18-20(28(31)32)24(22)33-2/h18H,3-17H2,1-2H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H39N2O6/c1-3-4-5-6-7-8-9-10-14-26(15-11-12-16-26)25(30)27-22-23-19(21(29)13-17-34-23)18-20(28(31)32)24(22)33-2/h18H,3-17H2,1-2H3,(H,27,30)(H,31,32)

AuxInfo 1/1/N:16,17,19,21,23,25,26,24,22,20,10,11,9,18,12,13,14,1,2,4,7,3,5,6,8,15,27,28,30,31,29,32,34,33/E:(11,12)(15,16)(31,32)/F:m/E:m/CRV:28.5/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s2;;s7;;s10;s10;s11;s9;s8s12s13;;;s15;s16;s18;s19;s20;s21;s22;s23;s24s25;s3s8;s4;s28;d7;d8;d28;s5s14;s6s17;s1;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;.868,1.5138,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;.0012,3.7635,0;3.4761,-.0036,0;1.4014,6.3225,0;.6579,6.9937,0;.9949,5.4073,0;-.2117,6.491,0;3.4774,1.0034,0;.0006,5.5135,0;-10.6878,4.3644,0;-2.3827,1.3736,0;-1.7394,5.3264,0;-9.6936,4.4713,0;-2.7337,5.2195,0;-8.6993,4.5782,0;-3.7279,5.1126,0;-7.705,4.6851,0;-4.7222,5.0058,0;-6.7108,4.792,0;-5.7165,4.8989,0;.8674,3.2638,0;-.8653,-.5013,0;-.8639,-1.5013,0;2.5998,-1.5032,0;-.8647,3.2632,0;-1.732,-.0025,0;2.6052,1.5109,0;-1.5182,1.8762,0;.8677,-.9978,0;3.9687,.0821,0;3.6456,-.474,0;1.6955,6.7269,0;1.8344,6.0726,0;.364,7.3982,0;1.0297,7.328,0;1.4705,5.2528,0;.8906,4.9183,0;-.6867,6.335,0;-.4159,6.9474,0;3.6497,1.4728,0;3.9696,.9156,0;-10.6344,3.8673,0;-10.7413,4.8615,0;-11.185,4.3109,0;-2.1314,.9413,0;-2.634,1.8058,0;-2.8149,1.1223,0;-1.686,4.8293,0;-1.7929,5.8236,0;-9.747,4.9684,0;-9.6401,3.9742,0;-2.6802,4.7224,0;-2.7871,5.7167,0;-8.7527,5.0753,0;-8.6459,4.081,0;-3.6745,4.6155,0;-3.7814,5.6098,0;-7.7585,5.1822,0;-7.6516,4.1879,0;-4.6688,4.5086,0;-4.7757,5.5029,0;-6.7642,5.2891,0;-6.6573,4.2948,0;-5.663,4.4017,0;-5.7699,5.396,0;1.3003,3.514,0;

Duplicates CHEMBL110515_t0;CHEMBL110515_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110515_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110515_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110515_t0.sdf

Formula	C₂₆H₃₈N₂O₆
MW	474.6
InChIKey	FDCCGJMMZOSSDI-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	7.0859
PSA	114.29
MR	133.985
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.79434
PM7_Total_Energy_ev	-5848.62066
PM7_Electronic_Energy_ev	-54782.0473
PM7_Dipole_Debye	10.27489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	509.84
PM7_COSMO_Volue_cubic_ang	595.74
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-5.293
PM7_Electronigativity_ev	5.293
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	3.541826675094817
OPENEYE_Name	1-decyl-~{N}-(7-methoxy-6-nitro-4-oxo-chroman-8-yl)cyclopentanecarboxamide
SMILES	c1c2c(c(c(c1[N+](=O)[O-])OC)NC(=O)C3(CCCC3)CCCCCCCCCC)OCCC2=O
Canonical_SMILES	CCCCCCCCCCC1(CCCC1)C(=O)Nc1c2OCCC(=O)c2cc(c1OC)[N](=O)O
InChI	1/C26H38N2O6/c1-3-4-5-6-7-8-9-10-14-26(15-11-12-16-26)25(30)27-22-23-19(21(29)13-17-34-23)18-20(28(31)32)24(22)33-2/h18H,3-17H2,1-2H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H39N2O6/c1-3-4-5-6-7-8-9-10-14-26(15-11-12-16-26)25(30)27-22-23-19(21(29)13-17-34-23)18-20(28(31)32)24(22)33-2/h18H,3-17H2,1-2H3,(H,27,30)(H,31,32)
AuxInfo	1/1/N:16,17,19,21,23,25,26,24,22,20,10,11,9,18,12,13,14,1,2,4,7,3,5,6,8,15,27,28,30,31,29,32,34,33/E:(11,12)(15,16)(31,32)/F:m/E:m/CRV:28.5/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s2;;s7;;s10;s10;s11;s9;s8s12s13;;;s15;s16;s18;s19;s20;s21;s22;s23;s24s25;s3s8;s4;s28;d7;d8;d28;s5s14;s6s17;s1;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;.868,1.5138,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;.0012,3.7635,0;3.4761,-.0036,0;1.4014,6.3225,0;.6579,6.9937,0;.9949,5.4073,0;-.2117,6.491,0;3.4774,1.0034,0;.0006,5.5135,0;-10.6878,4.3644,0;-2.3827,1.3736,0;-1.7394,5.3264,0;-9.6936,4.4713,0;-2.7337,5.2195,0;-8.6993,4.5782,0;-3.7279,5.1126,0;-7.705,4.6851,0;-4.7222,5.0058,0;-6.7108,4.792,0;-5.7165,4.8989,0;.8674,3.2638,0;-.8653,-.5013,0;-.8639,-1.5013,0;2.5998,-1.5032,0;-.8647,3.2632,0;-1.732,-.0025,0;2.6052,1.5109,0;-1.5182,1.8762,0;.8677,-.9978,0;3.9687,.0821,0;3.6456,-.474,0;1.6955,6.7269,0;1.8344,6.0726,0;.364,7.3982,0;1.0297,7.328,0;1.4705,5.2528,0;.8906,4.9183,0;-.6867,6.335,0;-.4159,6.9474,0;3.6497,1.4728,0;3.9696,.9156,0;-10.6344,3.8673,0;-10.7413,4.8615,0;-11.185,4.3109,0;-2.1314,.9413,0;-2.634,1.8058,0;-2.8149,1.1223,0;-1.686,4.8293,0;-1.7929,5.8236,0;-9.747,4.9684,0;-9.6401,3.9742,0;-2.6802,4.7224,0;-2.7871,5.7167,0;-8.7527,5.0753,0;-8.6459,4.081,0;-3.6745,4.6155,0;-3.7814,5.6098,0;-7.7585,5.1822,0;-7.6516,4.1879,0;-4.6688,4.5086,0;-4.7757,5.5029,0;-6.7642,5.2891,0;-6.6573,4.2948,0;-5.663,4.4017,0;-5.7699,5.396,0;1.3003,3.514,0;
Duplicates	CHEMBL110515_t0;CHEMBL110515_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110515_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110515_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110515_t0.sdf