CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183989_s0 (98726)

Formula C₂₇H₃₉NO₇

MW 489.61

InChIKey SLGMSTJSVRGVPB-OTIVJZDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 74

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 3.9892

PSA 130

MR 139.228

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.34277

PM7_Total_Energy_ev -6096.89295

PM7_Electronic_Energy_ev -61154.83545

PM7_Dipole_Debye 4.22772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 461.78

PM7_COSMO_Volue_cubic_ang 661.77

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 9.285

PM7_Global_Hardness_ev 4.6425

PM7_Global_Softness_ev 0.2154011847065159

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -1.160625

PM7_Electrophilicity_ev 2.6683366989768444

OPENEYE_Name (2~{E},6~{E},8~{S},9~{R},10~{S},11~{E},13~{E})-18-(2,6-dioxo-4-piperidyl)-9-hydroxy-8-methoxy-10,12,14-trimethyl-15-oxo-octadeca-2,6,11,13-tetraenoic acid

SMILES C1(=O)CC(CC(=O)N1)CCCC(=O)C(=CC(=CC(C)C(C(C=CCCC=CC(=O)O)OC)O)C)C

Canonical_SMILES CO[C@H]([C@@H]([C@H](/C=C(/C=C(/C(=O)CCCC1CC(=O)NC(=O)C1)C)C)C)O)/C=C/CC/C=C/C(=O)O

InChI 1/C27H39NO7/c1-18(14-19(2)22(29)11-9-10-21-16-24(30)28-25(31)17-21)15-20(3)27(34)23(35-4)12-7-5-6-8-13-26(32)33/h7-8,12-15,20-21,23,27,34H,5-6,9-11,16-17H2,1-4H3,(H,32,33)(H,28,30,31)/f/h28,32H

InChI_3D 1S/C27H39NO7/c1-18(14-19(2)22(29)11-9-10-21-16-24(30)28-25(31)17-21)15-20(3)27(34)23(35-4)12-7-5-6-8-13-26(32)33/h7-8,12-15,20-21,23,27,34H,5-6,9-11,16-17H2,1-4H3,(H,32,33)(H,28,30,31)/b12-7+,13-8+,18-15+,19-14+/t20-,23-,27+/m0/s1

AuxInfo 1/1/N:17,16,18,19,21,20,6,5,24,23,22,7,3,4,8,13,14,10,9,25,15,11,26,1,2,12,27,28,31,29,30,32,33,34,35/E:(16,17)(24,25)(30,31)(32,33)/F:17,16,18,19,21,20,6,5,24,23,22,7,3,4,8,13,14,10,9,25,15,11,26,1,2,12,27,28,31,29,30,33,32,34,35/E:(16,17)(24,25)(30,31)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w3;;w6;;w4;s4w8;s9;s3;s1;s2;s13s14;s9;s10;;;s5;s6s20;s11;s15;s22s23;s8s18;s7;s25s26;s1s2;d1;d2;d11;d12;s12;s27;s19s26;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s33;s34;/rC:-.8675,1.5027,0;.8675,1.5027,0;.0203,-9.3693,0;3.9295,-1.5771,0;-.1524,-8.3843,0;2.1476,-6.4582,0;1.9749,-5.4732,0;5.0415,-2.905,0;3.7568,-.5922,0;4.8688,-1.9201,0;2.8174,-.2492,0;-.7464,-10.0114,0;-.8675,.4975,0;.8675,.4975,0;;4.5235,.0499,0;5.6355,-1.278,0;4.9169,-4.3138,0;4.0256,-6.3645,0;.6142,-7.7423,0;1.3809,-7.1003,0;2.0508,-.8913,0;.642,-.7667,0;1.2841,-1.5333,0;4.2749,-3.5471,0;2.7415,-4.8312,0;3.5082,-4.1891,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;2.6447,.7357,0;-1.6858,-9.6684,0;-.5737,-10.9963,0;2.8662,-3.4225,0;3.3836,-5.5979,0;.4899,-9.5408,0;3.5461,-1.8982,0;-.6221,-8.2129,0;2.6172,-6.6297,0;1.5052,-5.3018,0;5.5112,-3.0765,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;4.2024,.4332,0;4.8445,-.3335,0;4.9068,.3709,0;5.3145,-.8947,0;5.9565,-1.6614,0;6.0188,-.957,0;4.5336,-4.6348,0;5.2379,-4.6971,0;5.3003,-3.9927,0;3.6423,-6.6855,0;4.409,-6.0435,0;4.3467,-6.7479,0;.9353,-8.1256,0;.2932,-7.359,0;1.0599,-6.7169,0;1.7019,-7.4836,0;1.7297,-.508,0;2.3718,-1.2746,0;1.0254,-.4456,0;.2587,-1.0877,0;.9008,-1.8544,0;1.6051,-1.9167,0;3.9538,-3.1638,0;2.4205,-4.4479,0;3.8292,-4.5725,0;0,2.5104,0;-.957,-11.3174,0;3.0376,-2.9528,0;

Duplicates ChEBI183989_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183989_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183989_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183989_s0.sdf

Formula	C₂₇H₃₉NO₇
MW	489.61
InChIKey	SLGMSTJSVRGVPB-OTIVJZDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	74
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	3.9892
PSA	130
MR	139.228
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.34277
PM7_Total_Energy_ev	-6096.89295
PM7_Electronic_Energy_ev	-61154.83545
PM7_Dipole_Debye	4.22772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	461.78
PM7_COSMO_Volue_cubic_ang	661.77
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	9.285
PM7_Global_Hardness_ev	4.6425
PM7_Global_Softness_ev	0.2154011847065159
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-1.160625
PM7_Electrophilicity_ev	2.6683366989768444
OPENEYE_Name	(2~{E},6~{E},8~{S},9~{R},10~{S},11~{E},13~{E})-18-(2,6-dioxo-4-piperidyl)-9-hydroxy-8-methoxy-10,12,14-trimethyl-15-oxo-octadeca-2,6,11,13-tetraenoic acid
SMILES	C1(=O)CC(CC(=O)N1)CCCC(=O)C(=CC(=CC(C)C(C(C=CCCC=CC(=O)O)OC)O)C)C
Canonical_SMILES	CO[C@H]([C@@H]([C@H](/C=C(/C=C(/C(=O)CCCC1CC(=O)NC(=O)C1)C)C)C)O)/C=C/CC/C=C/C(=O)O
InChI	1/C27H39NO7/c1-18(14-19(2)22(29)11-9-10-21-16-24(30)28-25(31)17-21)15-20(3)27(34)23(35-4)12-7-5-6-8-13-26(32)33/h7-8,12-15,20-21,23,27,34H,5-6,9-11,16-17H2,1-4H3,(H,32,33)(H,28,30,31)/f/h28,32H
InChI_3D	1S/C27H39NO7/c1-18(14-19(2)22(29)11-9-10-21-16-24(30)28-25(31)17-21)15-20(3)27(34)23(35-4)12-7-5-6-8-13-26(32)33/h7-8,12-15,20-21,23,27,34H,5-6,9-11,16-17H2,1-4H3,(H,32,33)(H,28,30,31)/b12-7+,13-8+,18-15+,19-14+/t20-,23-,27+/m0/s1
AuxInfo	1/1/N:17,16,18,19,21,20,6,5,24,23,22,7,3,4,8,13,14,10,9,25,15,11,26,1,2,12,27,28,31,29,30,32,33,34,35/E:(16,17)(24,25)(30,31)(32,33)/F:17,16,18,19,21,20,6,5,24,23,22,7,3,4,8,13,14,10,9,25,15,11,26,1,2,12,27,28,31,29,30,33,32,34,35/E:(16,17)(24,25)(30,31)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w3;;w6;;w4;s4w8;s9;s3;s1;s2;s13s14;s9;s10;;;s5;s6s20;s11;s15;s22s23;s8s18;s7;s25s26;s1s2;d1;d2;d11;d12;s12;s27;s19s26;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s33;s34;/rC:-.8675,1.5027,0;.8675,1.5027,0;.0203,-9.3693,0;3.9295,-1.5771,0;-.1524,-8.3843,0;2.1476,-6.4582,0;1.9749,-5.4732,0;5.0415,-2.905,0;3.7568,-.5922,0;4.8688,-1.9201,0;2.8174,-.2492,0;-.7464,-10.0114,0;-.8675,.4975,0;.8675,.4975,0;;4.5235,.0499,0;5.6355,-1.278,0;4.9169,-4.3138,0;4.0256,-6.3645,0;.6142,-7.7423,0;1.3809,-7.1003,0;2.0508,-.8913,0;.642,-.7667,0;1.2841,-1.5333,0;4.2749,-3.5471,0;2.7415,-4.8312,0;3.5082,-4.1891,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;2.6447,.7357,0;-1.6858,-9.6684,0;-.5737,-10.9963,0;2.8662,-3.4225,0;3.3836,-5.5979,0;.4899,-9.5408,0;3.5461,-1.8982,0;-.6221,-8.2129,0;2.6172,-6.6297,0;1.5052,-5.3018,0;5.5112,-3.0765,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;4.2024,.4332,0;4.8445,-.3335,0;4.9068,.3709,0;5.3145,-.8947,0;5.9565,-1.6614,0;6.0188,-.957,0;4.5336,-4.6348,0;5.2379,-4.6971,0;5.3003,-3.9927,0;3.6423,-6.6855,0;4.409,-6.0435,0;4.3467,-6.7479,0;.9353,-8.1256,0;.2932,-7.359,0;1.0599,-6.7169,0;1.7019,-7.4836,0;1.7297,-.508,0;2.3718,-1.2746,0;1.0254,-.4456,0;.2587,-1.0877,0;.9008,-1.8544,0;1.6051,-1.9167,0;3.9538,-3.1638,0;2.4205,-4.4479,0;3.8292,-4.5725,0;0,2.5104,0;-.957,-11.3174,0;3.0376,-2.9528,0;
Duplicates	ChEBI183989_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183989_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183989_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183989_s0.sdf