CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188564_t0 (102867)

Formula C₂₁H₃₂N₂O₅

MW 392.49

InChIKey WCQZHMYXJPCKJF-PDJAEHLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.0381

PSA 93.73

MR 109.538

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.93795

PM7_Total_Energy_ev -4859.19842

PM7_Electronic_Energy_ev -42515.30115

PM7_Dipole_Debye 7.35339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 419.27

PM7_COSMO_Volue_cubic_ang 526.75

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 2.7545382025382024

OPENEYE_Name methyl (~{Z})-3-methoxy-2-[2-[[(2~{E},4~{Z})-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]prop-2-enoate

SMILES C=C(C(=O)NC(=COC)C(=O)OC)NC(=O)C(=CC=CCCCCCCC)C

Canonical_SMILES CCCCCCC/C=CC=C(C(=O)NC(=C)C(=O)N/C(=COC)/C(=O)OC)/C

InChI 1/C21H32N2O5/c1-6-7-8-9-10-11-12-13-14-16(2)19(24)22-17(3)20(25)23-18(15-27-4)21(26)28-5/h12-15H,3,6-11H2,1-2,4-5H3,(H,22,24)(H,23,25)/f/h22-23H

InChI_3D 1S/C21H32N2O5/c1-6-7-8-9-10-11-12-13-14-16(2)19(24)22-17(3)20(25)23-18(15-27-4)21(26)28-5/h12-15H,3,6-11H2,1-2,4-5H3,(H,22,24)(H,23,25)/b13-12-,16-14+,18-15-

AuxInfo 1/1/N:13,12,1,14,15,17,19,21,20,18,16,4,2,3,5,6,7,8,9,10,11,22,23,24,25,26,27,28/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;w2;;w3;d1;w5;s6;s7;s8;s6;;;;s4;s13;s16;s17;s18;s19s20;s7s9;s8s10;d9;d10;d11;s5s14;s11s15;s1;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;0,-3.4641,0;1,-3.4641,0;-.5,-4.3301,0;1,3.4641,0;1.5,-2.5981,0;1,0,0;1.5,2.5981,0;1,-1.7321,0;1.5,.866,0;2.5,2.5981,0;2.5,-2.5981,0;3,-10.3923,0;-.5,4.3301,0;4,1.7321,0;0,-5.1962,0;2.5,-9.5263,0;.5,-6.0622,0;2,-8.6603,0;1,-6.9282,0;1.5,-7.7942,0;1.5,-.866,0;1,1.7321,0;0,-1.7321,0;2.5,.866,0;3,3.4641,0;0,3.4641,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;-.25,-3.0311,0;1.25,-3.8971,0;-1,-4.3301,0;1.25,3.8971,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;2.567,-10.6423,0;3.433,-10.1423,0;3.25,-10.8253,0;-.067,4.5801,0;-.75,4.7631,0;-.933,4.0801,0;4,1.2321,0;4,2.2321,0;4.5,1.7321,0;-.433,-5.4462,0;.433,-4.9462,0;2.933,-9.2763,0;2.067,-9.7763,0;.067,-6.3122,0;.933,-5.8122,0;2.433,-8.4103,0;1.567,-8.9103,0;.567,-7.1782,0;1.433,-6.6782,0;1.933,-7.5442,0;1.067,-8.0442,0;2,-.866,0;.5,1.7321,0;

Duplicates ChEBI188564_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188564_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188564_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188564_t0.sdf

Formula	C₂₁H₃₂N₂O₅
MW	392.49
InChIKey	WCQZHMYXJPCKJF-PDJAEHLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.0381
PSA	93.73
MR	109.538
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.93795
PM7_Total_Energy_ev	-4859.19842
PM7_Electronic_Energy_ev	-42515.30115
PM7_Dipole_Debye	7.35339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	419.27
PM7_COSMO_Volue_cubic_ang	526.75
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	2.7545382025382024
OPENEYE_Name	methyl (~{Z})-3-methoxy-2-[2-[[(2~{E},4~{Z})-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]prop-2-enoate
SMILES	C=C(C(=O)NC(=COC)C(=O)OC)NC(=O)C(=CC=CCCCCCCC)C
Canonical_SMILES	CCCCCCC/C=CC=C(C(=O)NC(=C)C(=O)N/C(=COC)/C(=O)OC)/C
InChI	1/C21H32N2O5/c1-6-7-8-9-10-11-12-13-14-16(2)19(24)22-17(3)20(25)23-18(15-27-4)21(26)28-5/h12-15H,3,6-11H2,1-2,4-5H3,(H,22,24)(H,23,25)/f/h22-23H
InChI_3D	1S/C21H32N2O5/c1-6-7-8-9-10-11-12-13-14-16(2)19(24)22-17(3)20(25)23-18(15-27-4)21(26)28-5/h12-15H,3,6-11H2,1-2,4-5H3,(H,22,24)(H,23,25)/b13-12-,16-14+,18-15-
AuxInfo	1/1/N:13,12,1,14,15,17,19,21,20,18,16,4,2,3,5,6,7,8,9,10,11,22,23,24,25,26,27,28/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;w2;;w3;d1;w5;s6;s7;s8;s6;;;;s4;s13;s16;s17;s18;s19s20;s7s9;s8s10;d9;d10;d11;s5s14;s11s15;s1;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;0,-3.4641,0;1,-3.4641,0;-.5,-4.3301,0;1,3.4641,0;1.5,-2.5981,0;1,0,0;1.5,2.5981,0;1,-1.7321,0;1.5,.866,0;2.5,2.5981,0;2.5,-2.5981,0;3,-10.3923,0;-.5,4.3301,0;4,1.7321,0;0,-5.1962,0;2.5,-9.5263,0;.5,-6.0622,0;2,-8.6603,0;1,-6.9282,0;1.5,-7.7942,0;1.5,-.866,0;1,1.7321,0;0,-1.7321,0;2.5,.866,0;3,3.4641,0;0,3.4641,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;-.25,-3.0311,0;1.25,-3.8971,0;-1,-4.3301,0;1.25,3.8971,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;2.567,-10.6423,0;3.433,-10.1423,0;3.25,-10.8253,0;-.067,4.5801,0;-.75,4.7631,0;-.933,4.0801,0;4,1.2321,0;4,2.2321,0;4.5,1.7321,0;-.433,-5.4462,0;.433,-4.9462,0;2.933,-9.2763,0;2.067,-9.7763,0;.067,-6.3122,0;.933,-5.8122,0;2.433,-8.4103,0;1.567,-8.9103,0;.567,-7.1782,0;1.433,-6.6782,0;1.933,-7.5442,0;1.067,-8.0442,0;2,-.866,0;.5,1.7321,0;
Duplicates	ChEBI188564_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188564_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188564_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188564_t0.sdf