CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186035_s0 (100606)

Formula C₃₅H₅₂N₂O₆

MW 596.81

InChIKey MCIFNOLGPRTLRK-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 96

Rotat_Bonds 22

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.26

logP 8.4189

PSA 124.79

MR 174.358

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.98853

PM7_Total_Energy_ev -7147.42827

PM7_Electronic_Energy_ev -82954.97639

PM7_Dipole_Debye 7.97631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 569.45

PM7_COSMO_Volue_cubic_ang 808.4

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 2.7499365930396813

OPENEYE_Name [(2~{R})-2-acetamido-4-(5-amino-2,2-dimethyl-4-oxo-chroman-6-yl)-4-oxo-butyl] (10~{E},12~{E})-octadeca-10,12-dienoate

SMILES c1cc2c(c(c1C(=O)CC(COC(=O)CCCCCCCCC=CC=CCCCCC)NC(=O)C)N)C(=O)CC(O2)(C)C

Canonical_SMILES CCCCC/C=C/C=C/CCCCCCCCC(=O)OC[C@@H](CC(=O)c1ccc2c(c1N)C(=O)CC(O2)(C)C)NC(=O)C

InChI 1/C35H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(41)42-25-27(37-26(2)38)23-29(39)28-21-22-31-33(34(28)36)30(40)24-35(3,4)43-31/h9-12,21-22,27H,5-8,13-20,23-25,36H2,1-4H3,(H,37,38)/f/h37H

InChI_3D 1S/C35H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(41)42-25-27(37-26(2)38)23-29(39)28-21-22-31-33(34(28)36)30(40)24-35(3,4)43-31/h9-12,21-22,27H,5-8,13-20,23-25,36H2,1-4H3,(H,37,38)/b10-9+,12-11+/t27-/m1/s1

AuxInfo 1/1/N:20,17,18,19,25,29,26,21,10,8,9,11,22,27,30,32,33,31,28,24,1,2,23,15,34,13,35,4,12,7,6,14,3,5,16,36,37,40,39,38,41,43,42/E:(3,4)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s3;;s8;w8;w9;s4;;;s7;s15;s13;s16;s16;;s10;s11;s12;s14;s20;s21;s22;s24;s25s26;s27;s28;s30;s31s32;;s23s34;s5;s13s35;d7;d12;d13;d14;s6s16;s14s34;s1;s2;s8;s9;s10;s11;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s36;s37;/rC:0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;;.868,-.4978,0;1.7374,1.0057,0;2.6026,-.5032,0;-3.2246,-15.8797,0;-3.2261,-14.8797,0;-4.0899,-16.3809,0;-2.3608,-14.3784,0;-1.5143,-.8772,0;-3.0126,-2.0133,0;-2.3738,-5.3784,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.0126,-2.0148,0;3.8219,1.9422,0;5.2002,.6961,0;-4.0827,-21.3809,0;-4.0885,-17.3809,0;-2.3622,-13.3784,0;-1.5128,-1.8772,0;-2.3724,-6.3784,0;-4.0842,-20.3809,0;-4.087,-18.3809,0;-2.3637,-12.3784,0;-2.3709,-7.3784,0;-4.0856,-19.3809,0;-2.3651,-11.3784,0;-2.3695,-8.3784,0;-2.3666,-10.3784,0;-2.368,-9.3784,0;-1.5099,-3.8772,0;-1.5114,-2.8772,0;.8675,-1.4978,0;-2.5114,-2.8786,0;2.5998,-1.5032,0;-2.381,-.3784,0;-2.5139,-1.1466,0;-3.2405,-4.8797,0;2.6052,1.5109,0;-1.5085,-4.8772,0;-.4338,1.2544,0;.8678,2.0138,0;-2.7913,-16.1291,0;-3.6595,-14.6303,0;-4.5233,-16.1316,0;-1.9274,-14.6278,0;3.9687,.0821,0;3.6456,-.474,0;-4.0134,-1.5148,0;-4.0119,-2.5148,0;-4.5126,-2.0155,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-4.5827,-21.3816,0;-3.5827,-21.3802,0;-4.082,-21.8809,0;-4.5885,-17.3817,0;-3.5885,-17.3802,0;-1.8622,-13.3777,0;-2.8622,-13.3792,0;-2.0128,-1.8779,0;-1.0128,-1.8765,0;-2.8724,-6.3792,0;-1.8724,-6.3777,0;-3.5842,-20.3802,0;-4.5842,-20.3816,0;-4.587,-18.3816,0;-3.5871,-18.3802,0;-1.8637,-12.3777,0;-2.8637,-12.3792,0;-2.8709,-7.3792,0;-1.8709,-7.3777,0;-3.5856,-19.3802,0;-4.5856,-19.3816,0;-1.8651,-11.3777,0;-2.8651,-11.3792,0;-2.8695,-8.3792,0;-1.8695,-8.3777,0;-1.8666,-10.3777,0;-2.8666,-10.3792,0;-2.868,-9.3792,0;-1.868,-9.3777,0;-2.0099,-3.8779,0;-1.0099,-3.8765,0;-1.0114,-2.8765,0;1.3004,-1.748,0;.4343,-1.7476,0;-2.7608,-3.312,0;

Duplicates ChEBI186035_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186035_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186035_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186035_s0.sdf

Formula	C₃₅H₅₂N₂O₆
MW	596.81
InChIKey	MCIFNOLGPRTLRK-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	96
Rotat_Bonds	22
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.26
logP	8.4189
PSA	124.79
MR	174.358
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.98853
PM7_Total_Energy_ev	-7147.42827
PM7_Electronic_Energy_ev	-82954.97639
PM7_Dipole_Debye	7.97631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	569.45
PM7_COSMO_Volue_cubic_ang	808.4
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	2.7499365930396813
OPENEYE_Name	[(2~{R})-2-acetamido-4-(5-amino-2,2-dimethyl-4-oxo-chroman-6-yl)-4-oxo-butyl] (10~{E},12~{E})-octadeca-10,12-dienoate
SMILES	c1cc2c(c(c1C(=O)CC(COC(=O)CCCCCCCCC=CC=CCCCCC)NC(=O)C)N)C(=O)CC(O2)(C)C
Canonical_SMILES	CCCCC/C=C/C=C/CCCCCCCCC(=O)OC[C@@H](CC(=O)c1ccc2c(c1N)C(=O)CC(O2)(C)C)NC(=O)C
InChI	1/C35H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(41)42-25-27(37-26(2)38)23-29(39)28-21-22-31-33(34(28)36)30(40)24-35(3,4)43-31/h9-12,21-22,27H,5-8,13-20,23-25,36H2,1-4H3,(H,37,38)/f/h37H
InChI_3D	1S/C35H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(41)42-25-27(37-26(2)38)23-29(39)28-21-22-31-33(34(28)36)30(40)24-35(3,4)43-31/h9-12,21-22,27H,5-8,13-20,23-25,36H2,1-4H3,(H,37,38)/b10-9+,12-11+/t27-/m1/s1
AuxInfo	1/1/N:20,17,18,19,25,29,26,21,10,8,9,11,22,27,30,32,33,31,28,24,1,2,23,15,34,13,35,4,12,7,6,14,3,5,16,36,37,40,39,38,41,43,42/E:(3,4)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s3;;s8;w8;w9;s4;;;s7;s15;s13;s16;s16;;s10;s11;s12;s14;s20;s21;s22;s24;s25s26;s27;s28;s30;s31s32;;s23s34;s5;s13s35;d7;d12;d13;d14;s6s16;s14s34;s1;s2;s8;s9;s10;s11;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s36;s37;/rC:0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;;.868,-.4978,0;1.7374,1.0057,0;2.6026,-.5032,0;-3.2246,-15.8797,0;-3.2261,-14.8797,0;-4.0899,-16.3809,0;-2.3608,-14.3784,0;-1.5143,-.8772,0;-3.0126,-2.0133,0;-2.3738,-5.3784,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.0126,-2.0148,0;3.8219,1.9422,0;5.2002,.6961,0;-4.0827,-21.3809,0;-4.0885,-17.3809,0;-2.3622,-13.3784,0;-1.5128,-1.8772,0;-2.3724,-6.3784,0;-4.0842,-20.3809,0;-4.087,-18.3809,0;-2.3637,-12.3784,0;-2.3709,-7.3784,0;-4.0856,-19.3809,0;-2.3651,-11.3784,0;-2.3695,-8.3784,0;-2.3666,-10.3784,0;-2.368,-9.3784,0;-1.5099,-3.8772,0;-1.5114,-2.8772,0;.8675,-1.4978,0;-2.5114,-2.8786,0;2.5998,-1.5032,0;-2.381,-.3784,0;-2.5139,-1.1466,0;-3.2405,-4.8797,0;2.6052,1.5109,0;-1.5085,-4.8772,0;-.4338,1.2544,0;.8678,2.0138,0;-2.7913,-16.1291,0;-3.6595,-14.6303,0;-4.5233,-16.1316,0;-1.9274,-14.6278,0;3.9687,.0821,0;3.6456,-.474,0;-4.0134,-1.5148,0;-4.0119,-2.5148,0;-4.5126,-2.0155,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-4.5827,-21.3816,0;-3.5827,-21.3802,0;-4.082,-21.8809,0;-4.5885,-17.3817,0;-3.5885,-17.3802,0;-1.8622,-13.3777,0;-2.8622,-13.3792,0;-2.0128,-1.8779,0;-1.0128,-1.8765,0;-2.8724,-6.3792,0;-1.8724,-6.3777,0;-3.5842,-20.3802,0;-4.5842,-20.3816,0;-4.587,-18.3816,0;-3.5871,-18.3802,0;-1.8637,-12.3777,0;-2.8637,-12.3792,0;-2.8709,-7.3792,0;-1.8709,-7.3777,0;-3.5856,-19.3802,0;-4.5856,-19.3816,0;-1.8651,-11.3777,0;-2.8651,-11.3792,0;-2.8695,-8.3792,0;-1.8695,-8.3777,0;-1.8666,-10.3777,0;-2.8666,-10.3792,0;-2.868,-9.3792,0;-1.868,-9.3777,0;-2.0099,-3.8779,0;-1.0099,-3.8765,0;-1.0114,-2.8765,0;1.3004,-1.748,0;.4343,-1.7476,0;-2.7608,-3.312,0;
Duplicates	ChEBI186035_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186035_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186035_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186035_s0.sdf