CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110918 (11823)

Formula C₂₈H₄₄N₂O₄

MW 472.67

InChIKey JEYSOKXXFUQNRL-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.72

logP 6.8291

PSA 67.87

MR 140.95

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.62904

PM7_Total_Energy_ev -5587.44709

PM7_Electronic_Energy_ev -55218.82343

PM7_Dipole_Debye 3.51843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.654

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 526.48

PM7_COSMO_Volue_cubic_ang 621.17

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 7.654

PM7_Energy_Gap_ev 7.149

PM7_Global_Hardness_ev 3.5745

PM7_Global_Softness_ev 0.27975940691005735

PM7_Chemical_Potential_ev -4.0795

PM7_Electronigativity_ev 4.0795

PM7_Back_Donation_Energy_ev -0.893625

PM7_Electrophilicity_ev 2.3279228213736185

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

SMILES c1c2c(c(c(c1N(C)C)OC)NC(=O)C3(CCCC3)CCCCCCCCCC)OCCC2=O

Canonical_SMILES CCCCCCCCCCC1(CCCC1)C(=O)Nc1c(OC)c(cc2c1OCCC2=O)N(C)C

InChI 1/C28H44N2O4/c1-5-6-7-8-9-10-11-12-16-28(17-13-14-18-28)27(32)29-24-25-21(23(31)15-19-34-25)20-22(30(2)3)26(24)33-4/h20H,5-19H2,1-4H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H44N2O4/c1-5-6-7-8-9-10-11-12-16-28(17-13-14-18-28)27(32)29-24-25-21(23(31)15-19-34-25)20-22(30(2)3)26(24)33-4/h20H,5-19H2,1-4H3,(H,29,32)

AuxInfo 1/1/N:16,17,18,19,21,23,25,27,28,26,24,22,10,11,9,20,12,13,14,1,2,3,7,4,5,6,8,15,29,30,31,32,34,33/E:(2,3)(13,14)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s2;;s7;;s10;s10;s11;s9;s8s12s13;;;;;s15;s16;s20;s21;s22;s23;s24;s25;s26s27;s4s8;s3s17s18;d7;d8;s5s14;s6s19;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;/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;-1.5128,-1.8772,0;-2.381,-.3784,0;-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;-1.5143,-.8772,0;2.5998,-1.5032,0;-.8647,3.2632,0;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;-1.0128,-1.8765,0;-2.0128,-1.8779,0;-1.5121,-2.3772,0;-2.6304,-.8118,0;-2.1317,.0549,0;-2.8144,-.1291,0;-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 CHEMBL110918

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110918.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110918.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110918.sdf

Formula	C₂₈H₄₄N₂O₄
MW	472.67
InChIKey	JEYSOKXXFUQNRL-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.72
logP	6.8291
PSA	67.87
MR	140.95
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.62904
PM7_Total_Energy_ev	-5587.44709
PM7_Electronic_Energy_ev	-55218.82343
PM7_Dipole_Debye	3.51843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.654
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	526.48
PM7_COSMO_Volue_cubic_ang	621.17
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	7.654
PM7_Energy_Gap_ev	7.149
PM7_Global_Hardness_ev	3.5745
PM7_Global_Softness_ev	0.27975940691005735
PM7_Chemical_Potential_ev	-4.0795
PM7_Electronigativity_ev	4.0795
PM7_Back_Donation_Energy_ev	-0.893625
PM7_Electrophilicity_ev	2.3279228213736185
OPENEYE_Name	1-decyl-~{N}-[6-(dimethylamino)-7-methoxy-4-oxo-chroman-8-yl]cyclopentanecarboxamide
SMILES	c1c2c(c(c(c1N(C)C)OC)NC(=O)C3(CCCC3)CCCCCCCCCC)OCCC2=O
Canonical_SMILES	CCCCCCCCCCC1(CCCC1)C(=O)Nc1c(OC)c(cc2c1OCCC2=O)N(C)C
InChI	1/C28H44N2O4/c1-5-6-7-8-9-10-11-12-16-28(17-13-14-18-28)27(32)29-24-25-21(23(31)15-19-34-25)20-22(30(2)3)26(24)33-4/h20H,5-19H2,1-4H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H44N2O4/c1-5-6-7-8-9-10-11-12-16-28(17-13-14-18-28)27(32)29-24-25-21(23(31)15-19-34-25)20-22(30(2)3)26(24)33-4/h20H,5-19H2,1-4H3,(H,29,32)
AuxInfo	1/1/N:16,17,18,19,21,23,25,27,28,26,24,22,10,11,9,20,12,13,14,1,2,3,7,4,5,6,8,15,29,30,31,32,34,33/E:(2,3)(13,14)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s2;;s7;;s10;s10;s11;s9;s8s12s13;;;;;s15;s16;s20;s21;s22;s23;s24;s25;s26s27;s4s8;s3s17s18;d7;d8;s5s14;s6s19;s1;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;/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;-1.5128,-1.8772,0;-2.381,-.3784,0;-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;-1.5143,-.8772,0;2.5998,-1.5032,0;-.8647,3.2632,0;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;-1.0128,-1.8765,0;-2.0128,-1.8779,0;-1.5121,-2.3772,0;-2.6304,-.8118,0;-2.1317,.0549,0;-2.8144,-.1291,0;-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	CHEMBL110918
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110918.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110918.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110918.sdf