CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199243_p0 (2542200)

Formula C₃₄H₄₄N₂O₆

MW 576.73

InChIKey NMBOMKADCOWQNF-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.72

logP 6.5068

PSA 113.1

MR 165.578

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.20422

PM7_Total_Energy_ev -6913.47898

PM7_Electronic_Energy_ev -79439.09682

PM7_Dipole_Debye 9.13222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 498.76

PM7_COSMO_Volue_cubic_ang 765.2

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 2.800415284851356

OPENEYE_Name ~{N}-[(2~{E},6~{E},8~{E},11~{R})-11-[4-[(2~{R})-2-[(3~{R},4~{S})-4,8-dihydroxy-7-methyl-1-oxo-isochroman-3-yl]propyl]oxazol-2-yl]dodeca-2,6,8-trienyl]-~{N},3-dimethyl-but-2-enamide

SMILES c1cc(c(c2c1C(C(OC2=O)C(C)Cc3coc(n3)C(C)CC=CC=CCCC=CCN(C(=O)C=C(C)C)C)O)O)C

Canonical_SMILES CC(=CC(=O)N(C/C=C/CC/C=C/C=C/C[C@H](c1occ(n1)C[C@H]([C@H]1OC(=O)c2c([C@@H]1O)ccc(c2O)C)C)C)C)C

InChI 1/C34H44N2O6/c1-22(2)19-28(37)36(6)18-14-12-10-8-7-9-11-13-15-24(4)33-35-26(21-41-33)20-25(5)32-31(39)27-17-16-23(3)30(38)29(27)34(40)42-32/h7,9,11-14,16-17,19,21,24-25,31-32,38-39H,8,10,15,18,20H2,1-6H3

InChI_3D 1S/C34H44N2O6/c1-22(2)19-28(37)36(6)18-14-12-10-8-7-9-11-13-15-24(4)33-35-26(21-41-33)20-25(5)32-31(39)27-17-16-23(3)30(38)29(27)34(40)42-32/h7,9,11-14,16-17,19,21,24-25,31-32,38-39H,8,10,15,18,20H2,1-6H3/b9-7+,13-11+,14-12+/t24-,25-,31+,32-/m1/s1

AuxInfo 1/0/N:23,24,22,25,26,27,14,29,11,31,12,16,15,17,30,2,1,32,13,28,3,18,6,33,34,8,5,19,4,7,20,21,9,10,35,36,38,41,42,37,39,40/E:(1,2)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;s2;s4d6;d3;;s4;;s11;;w11;w12;;w16;d13;s13;s5;s20;s6;s18;s18;;;;s8;s14;s15;s16s29;s17;s9s25s30;s21s26s28;s8d9;s19s27s32;d10;d19;s3s9;s10s21;s7;s20;s1;s2;s3;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s41;s42;/rC:-3.3616,-4.5466,0;-3.2982,-5.5452,0;-.3065,.9519,0;-1.6287,-4.4304,0;-2.5328,-3.987,0;-2.3959,-5.9892,0;-1.5567,-5.4348,0;;1.3131,.9519,0;-.7923,-3.8748,0;4.1657,-1.804,0;3.8579,-.8525,0;7.0993,-2.4316,0;3.4956,-2.5462,0;2.8801,-.6433,0;4.4188,-5.4006,0;5.3967,-5.6098,0;6.7916,-1.4801,0;6.4292,-3.1738,0;-2.6005,-2.9878,0;-1.7666,-2.4247,0;-2.3326,-6.9872,0;7.4617,-.7379,0;5.8137,-1.2709,0;1.9568,2.2111,0;-1.986,-1.0276,0;7.7148,-4.3345,0;-.5889,-.8082,0;3.8033,-3.4977,0;2.5723,.3082,0;4.1111,-4.4491,0;6.0668,-4.8676,0;2.2646,1.2597,0;-1.1777,-1.6165,0;1.0014,0,0;6.737,-4.1253,0;.1049,-4.3165,0;5.4513,-2.9646,0;.5007,1.5426,0;-.8625,-2.8682,0;-.6596,-5.8767,0;-3.3118,-1.3889,0;-3.8103,-4.326,0;-3.7141,-5.8227,0;-.7821,1.1062,0;4.6546,-1.9086,0;4.193,-.4814,0;7.5882,-2.5362,0;3.0066,-2.4416,0;2.545,-1.0144,0;4.0838,-5.7717,0;5.5506,-6.0855,0;-3.0858,-3.1082,0;-2.1138,-2.0649,0;-1.8336,-6.9556,0;-2.8316,-7.0189,0;-2.301,-7.4862,0;7.8328,-1.0729,0;7.0905,-.4028,0;7.7967,-.3667,0;5.9183,-.782,0;5.7091,-1.7598,0;5.3248,-1.1663,0;1.4811,2.0572,0;2.4325,2.365,0;1.8029,2.6869,0;-1.6915,-.6235,0;-2.2804,-1.4317,0;-2.3901,-.7332,0;7.8194,-3.8456,0;7.6102,-4.8234,0;8.2038,-4.4391,0;-.1847,-1.1027,0;-.993,-.5138,0;3.3276,-3.6516,0;4.2791,-3.3438,0;2.0966,.1543,0;3.0481,.4621,0;3.6354,-4.603,0;4.5868,-4.2953,0;5.6957,-4.5325,0;6.438,-5.2026,0;2.7403,1.4135,0;-.7736,-1.9109,0;-.6267,-6.3756,0;-3.809,-1.3364,0;

Duplicates CHEMBL5199243_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199243_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199243_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199243_p0.sdf

Formula	C₃₄H₄₄N₂O₆
MW	576.73
InChIKey	NMBOMKADCOWQNF-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.72
logP	6.5068
PSA	113.1
MR	165.578
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.20422
PM7_Total_Energy_ev	-6913.47898
PM7_Electronic_Energy_ev	-79439.09682
PM7_Dipole_Debye	9.13222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	498.76
PM7_COSMO_Volue_cubic_ang	765.2
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	2.800415284851356
OPENEYE_Name	~{N}-[(2~{E},6~{E},8~{E},11~{R})-11-[4-[(2~{R})-2-[(3~{R},4~{S})-4,8-dihydroxy-7-methyl-1-oxo-isochroman-3-yl]propyl]oxazol-2-yl]dodeca-2,6,8-trienyl]-~{N},3-dimethyl-but-2-enamide
SMILES	c1cc(c(c2c1C(C(OC2=O)C(C)Cc3coc(n3)C(C)CC=CC=CCCC=CCN(C(=O)C=C(C)C)C)O)O)C
Canonical_SMILES	CC(=CC(=O)N(C/C=C/CC/C=C/C=C/C[C@H](c1occ(n1)C[C@H]([C@H]1OC(=O)c2c([C@@H]1O)ccc(c2O)C)C)C)C)C
InChI	1/C34H44N2O6/c1-22(2)19-28(37)36(6)18-14-12-10-8-7-9-11-13-15-24(4)33-35-26(21-41-33)20-25(5)32-31(39)27-17-16-23(3)30(38)29(27)34(40)42-32/h7,9,11-14,16-17,19,21,24-25,31-32,38-39H,8,10,15,18,20H2,1-6H3
InChI_3D	1S/C34H44N2O6/c1-22(2)19-28(37)36(6)18-14-12-10-8-7-9-11-13-15-24(4)33-35-26(21-41-33)20-25(5)32-31(39)27-17-16-23(3)30(38)29(27)34(40)42-32/h7,9,11-14,16-17,19,21,24-25,31-32,38-39H,8,10,15,18,20H2,1-6H3/b9-7+,13-11+,14-12+/t24-,25-,31+,32-/m1/s1
AuxInfo	1/0/N:23,24,22,25,26,27,14,29,11,31,12,16,15,17,30,2,1,32,13,28,3,18,6,33,34,8,5,19,4,7,20,21,9,10,35,36,38,41,42,37,39,40/E:(1,2)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;s2;s4d6;d3;;s4;;s11;;w11;w12;;w16;d13;s13;s5;s20;s6;s18;s18;;;;s8;s14;s15;s16s29;s17;s9s25s30;s21s26s28;s8d9;s19s27s32;d10;d19;s3s9;s10s21;s7;s20;s1;s2;s3;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s41;s42;/rC:-3.3616,-4.5466,0;-3.2982,-5.5452,0;-.3065,.9519,0;-1.6287,-4.4304,0;-2.5328,-3.987,0;-2.3959,-5.9892,0;-1.5567,-5.4348,0;;1.3131,.9519,0;-.7923,-3.8748,0;4.1657,-1.804,0;3.8579,-.8525,0;7.0993,-2.4316,0;3.4956,-2.5462,0;2.8801,-.6433,0;4.4188,-5.4006,0;5.3967,-5.6098,0;6.7916,-1.4801,0;6.4292,-3.1738,0;-2.6005,-2.9878,0;-1.7666,-2.4247,0;-2.3326,-6.9872,0;7.4617,-.7379,0;5.8137,-1.2709,0;1.9568,2.2111,0;-1.986,-1.0276,0;7.7148,-4.3345,0;-.5889,-.8082,0;3.8033,-3.4977,0;2.5723,.3082,0;4.1111,-4.4491,0;6.0668,-4.8676,0;2.2646,1.2597,0;-1.1777,-1.6165,0;1.0014,0,0;6.737,-4.1253,0;.1049,-4.3165,0;5.4513,-2.9646,0;.5007,1.5426,0;-.8625,-2.8682,0;-.6596,-5.8767,0;-3.3118,-1.3889,0;-3.8103,-4.326,0;-3.7141,-5.8227,0;-.7821,1.1062,0;4.6546,-1.9086,0;4.193,-.4814,0;7.5882,-2.5362,0;3.0066,-2.4416,0;2.545,-1.0144,0;4.0838,-5.7717,0;5.5506,-6.0855,0;-3.0858,-3.1082,0;-2.1138,-2.0649,0;-1.8336,-6.9556,0;-2.8316,-7.0189,0;-2.301,-7.4862,0;7.8328,-1.0729,0;7.0905,-.4028,0;7.7967,-.3667,0;5.9183,-.782,0;5.7091,-1.7598,0;5.3248,-1.1663,0;1.4811,2.0572,0;2.4325,2.365,0;1.8029,2.6869,0;-1.6915,-.6235,0;-2.2804,-1.4317,0;-2.3901,-.7332,0;7.8194,-3.8456,0;7.6102,-4.8234,0;8.2038,-4.4391,0;-.1847,-1.1027,0;-.993,-.5138,0;3.3276,-3.6516,0;4.2791,-3.3438,0;2.0966,.1543,0;3.0481,.4621,0;3.6354,-4.603,0;4.5868,-4.2953,0;5.6957,-4.5325,0;6.438,-5.2026,0;2.7403,1.4135,0;-.7736,-1.9109,0;-.6267,-6.3756,0;-3.809,-1.3364,0;
Duplicates	CHEMBL5199243_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199243_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199243_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199243_p0.sdf