CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187715_s0 (102119)

Formula C₂₉H₄₃NO₂

MW 437.66

InChIKey CDKAMGZLXLOSQF-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 19

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.78

logP 7.7613

PSA 49.33

MR 139.43

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.74898

PM7_Total_Energy_ev -4919.03011

PM7_Electronic_Energy_ev -51605.96287

PM7_Dipole_Debye 3.21065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev 0.219

PM7_COSMO_Area_square_ang 439.61

PM7_COSMO_Volue_cubic_ang 628.73

PM7_Electron_Affinity_ev -0.219

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 9.595

PM7_Global_Hardness_ev 4.7975

PM7_Global_Softness_ev 0.20844189682126107

PM7_Chemical_Potential_ev -4.5785

PM7_Electronigativity_ev 4.5785

PM7_Back_Donation_Energy_ev -1.199375

PM7_Electrophilicity_ev 2.1847485409067224

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-[(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]icosa-5,8,11,14-tetraenamide

SMILES c1ccc(cc1)C(C(C)NC(=O)CCCC=CCC=CCC=CCC=CCCCCC)O

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N[C@H]([C@@H](c1ccccc1)O)C

InChI 1/C29H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(31)30-26(2)29(32)27-23-20-19-21-24-27/h7-8,10-11,13-14,16-17,19-21,23-24,26,29,32H,3-6,9,12,15,18,22,25H2,1-2H3,(H,30,31)/f/h30H

InChI_3D 1S/C29H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(31)30-26(2)29(32)27-23-20-19-21-24-27/h7-8,10-11,13-14,16-17,19-21,23-24,26,29,32H,3-6,9,12,15,18,22,25H2,1-2H3,(H,30,31)/b8-7-,11-10-,14-13-,17-16-/t26-,29-/m0/s1

AuxInfo 1/1/N:16,17,24,27,26,22,14,12,20,10,8,18,7,9,19,11,13,21,1,2,3,25,4,5,23,29,6,15,28,30,31,32/E:(20,21)(23,24)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;w11;w12;;;;s7s8;s9s11;s10s12;s13;s14;s15;s16;s21s23;s22;s24s26;s6;s17s28;s15s29;d15;s28;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;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;s27;s28;s29;s30;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;8.5,6.6085,0;10.5,6.6085,0;8,5.7425,0;11,7.4745,0;6,5.7425,0;13,7.4745,0;5.5,4.8764,0;13.5,8.3405,0;1.5,4.8764,0;18.5,8.3405,0;0,5.0104,0;9.5,6.6085,0;7,5.7425,0;12,7.4745,0;4.5,4.8764,0;14.5,8.3405,0;2.5,4.8764,0;17.5,8.3405,0;3.5,4.8764,0;15.5,8.3405,0;16.5,8.3405,0;0,3.0104,0;0,4.0104,0;1,4.0104,0;1,5.7425,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.25,7.0415,0;10.75,6.1755,0;8.25,5.3094,0;10.75,7.9075,0;5.75,6.1755,0;13.25,7.0415,0;5.75,4.4434,0;13.25,8.7735,0;18.5,7.8405,0;18.5,8.8405,0;19,8.3405,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;9.5,6.1085,0;9.5,7.1085,0;7,6.2425,0;7,5.2425,0;12,6.9745,0;12,7.9745,0;4.5,4.3764,0;4.5,5.3764,0;14.5,7.8405,0;14.5,8.8405,0;2.5,5.3764,0;2.5,4.3764,0;17.5,8.8405,0;17.5,7.8405,0;3.5,4.3764,0;3.5,5.3764,0;15.5,7.8405,0;15.5,8.8405,0;16.5,8.8405,0;16.5,7.8405,0;.5,3.0104,0;-.5,4.0104,0;1.25,3.5774,0;-1.25,3.4434,0;

Duplicates ChEBI187715_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187715_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187715_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187715_s0.sdf

Formula	C₂₉H₄₃NO₂
MW	437.66
InChIKey	CDKAMGZLXLOSQF-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	19
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.78
logP	7.7613
PSA	49.33
MR	139.43
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.74898
PM7_Total_Energy_ev	-4919.03011
PM7_Electronic_Energy_ev	-51605.96287
PM7_Dipole_Debye	3.21065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	0.219
PM7_COSMO_Area_square_ang	439.61
PM7_COSMO_Volue_cubic_ang	628.73
PM7_Electron_Affinity_ev	-0.219
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	9.595
PM7_Global_Hardness_ev	4.7975
PM7_Global_Softness_ev	0.20844189682126107
PM7_Chemical_Potential_ev	-4.5785
PM7_Electronigativity_ev	4.5785
PM7_Back_Donation_Energy_ev	-1.199375
PM7_Electrophilicity_ev	2.1847485409067224
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-[(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]icosa-5,8,11,14-tetraenamide
SMILES	c1ccc(cc1)C(C(C)NC(=O)CCCC=CCC=CCC=CCC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N[C@H]([C@@H](c1ccccc1)O)C
InChI	1/C29H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(31)30-26(2)29(32)27-23-20-19-21-24-27/h7-8,10-11,13-14,16-17,19-21,23-24,26,29,32H,3-6,9,12,15,18,22,25H2,1-2H3,(H,30,31)/f/h30H
InChI_3D	1S/C29H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(31)30-26(2)29(32)27-23-20-19-21-24-27/h7-8,10-11,13-14,16-17,19-21,23-24,26,29,32H,3-6,9,12,15,18,22,25H2,1-2H3,(H,30,31)/b8-7-,11-10-,14-13-,17-16-/t26-,29-/m0/s1
AuxInfo	1/1/N:16,17,24,27,26,22,14,12,20,10,8,18,7,9,19,11,13,21,1,2,3,25,4,5,23,29,6,15,28,30,31,32/E:(20,21)(23,24)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;w11;w12;;;;s7s8;s9s11;s10s12;s13;s14;s15;s16;s21s23;s22;s24s26;s6;s17s28;s15s29;d15;s28;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;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;s27;s28;s29;s30;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;8.5,6.6085,0;10.5,6.6085,0;8,5.7425,0;11,7.4745,0;6,5.7425,0;13,7.4745,0;5.5,4.8764,0;13.5,8.3405,0;1.5,4.8764,0;18.5,8.3405,0;0,5.0104,0;9.5,6.6085,0;7,5.7425,0;12,7.4745,0;4.5,4.8764,0;14.5,8.3405,0;2.5,4.8764,0;17.5,8.3405,0;3.5,4.8764,0;15.5,8.3405,0;16.5,8.3405,0;0,3.0104,0;0,4.0104,0;1,4.0104,0;1,5.7425,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.25,7.0415,0;10.75,6.1755,0;8.25,5.3094,0;10.75,7.9075,0;5.75,6.1755,0;13.25,7.0415,0;5.75,4.4434,0;13.25,8.7735,0;18.5,7.8405,0;18.5,8.8405,0;19,8.3405,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;9.5,6.1085,0;9.5,7.1085,0;7,6.2425,0;7,5.2425,0;12,6.9745,0;12,7.9745,0;4.5,4.3764,0;4.5,5.3764,0;14.5,7.8405,0;14.5,8.8405,0;2.5,5.3764,0;2.5,4.3764,0;17.5,8.8405,0;17.5,7.8405,0;3.5,4.3764,0;3.5,5.3764,0;15.5,7.8405,0;15.5,8.8405,0;16.5,8.8405,0;16.5,7.8405,0;.5,3.0104,0;-.5,4.0104,0;1.25,3.5774,0;-1.25,3.4434,0;
Duplicates	ChEBI187715_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187715_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187715_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187715_s0.sdf