CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188564_t1 (102868)

Formula C₂₁H₃₂N₂O₅

MW 392.49

InChIKey WJHCQUGMFBEQHA-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.0048

PSA 94.06

MR 110.896

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.89297

PM7_Total_Energy_ev -4859.33545

PM7_Electronic_Energy_ev -41969.65985

PM7_Dipole_Debye 1.59301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 432.63

PM7_COSMO_Volue_cubic_ang 534.88

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.8202079450711133

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

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

Canonical_SMILES CCCCCCC/C=CC=C(C(=O)/N=C(C(=O)N/C(=COC)/C(=O)OC)/C)/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,6-11H2,1-5H3,(H,23,25)/f/h23H

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,6-11H2,1-5H3,(H,23,25)/b13-12-,16-14+,18-15-,22-17-

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;s1;w5;s6;s7;s8;s6;;;;s4;s13;s16;s17;s18;s19s20;w7s9;s8s10;d9;d10;d11;s5s14;s11s15;s1;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;s23;/rC:;2.5981,1.5,0;2.5981,2.5,0;3.4641,1,0;-2.5981,2.5,0;1.7321,3,0;0,1,0;-2.5981,1.5,0;.866,2.5,0;-.866,1.5,0;-3.4641,1,0;1.7321,4,0;3.4641,-6,0;-1.7321,4,0;-4.3301,-.5,0;3.4641,0,0;3.4641,-5,0;3.4641,-1,0;3.4641,-4,0;3.4641,-2,0;3.4641,-3,0;.866,1.5,0;-1.7321,1,0;0,3,0;-.866,2.5,0;-4.3301,1.5,0;-1.7321,3,0;-3.4641,0,0;.5,0,0;0,-.5,0;-.5,0,0;2.1651,1.25,0;3.0311,2.75,0;3.8971,1.25,0;-3.0311,2.75,0;1.2321,4,0;2.2321,4,0;1.7321,4.5,0;3.9641,-6,0;2.9641,-6,0;3.4641,-6.5,0;-1.2321,4,0;-2.2321,4,0;-1.7321,4.5,0;-4.5801,-.067,0;-4.0801,-.933,0;-4.7631,-.75,0;3.9641,0,0;2.9641,0,0;2.9641,-5,0;3.9641,-5,0;3.9641,-1,0;2.9641,-1,0;2.9641,-4,0;3.9641,-4,0;3.9641,-2,0;2.9641,-2,0;2.9641,-3,0;3.9641,-3,0;-1.7321,.5,0;

Duplicates ChEBI188564_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188564_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188564_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188564_t1.sdf

Formula	C₂₁H₃₂N₂O₅
MW	392.49
InChIKey	WJHCQUGMFBEQHA-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.0048
PSA	94.06
MR	110.896
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.89297
PM7_Total_Energy_ev	-4859.33545
PM7_Electronic_Energy_ev	-41969.65985
PM7_Dipole_Debye	1.59301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	432.63
PM7_COSMO_Volue_cubic_ang	534.88
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.8202079450711133
OPENEYE_Name	methyl (~{Z})-3-methoxy-2-[[(2~{Z})-2-[(2~{E},4~{Z})-2-methyldodeca-2,4-dienoyl]iminopropanoyl]amino]prop-2-enoate
SMILES	CC(=NC(=O)C(=CC=CCCCCCCC)C)C(=O)NC(=COC)C(=O)OC
Canonical_SMILES	CCCCCCC/C=CC=C(C(=O)/N=C(C(=O)N/C(=COC)/C(=O)OC)/C)/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,6-11H2,1-5H3,(H,23,25)/f/h23H
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,6-11H2,1-5H3,(H,23,25)/b13-12-,16-14+,18-15-,22-17-
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;s1;w5;s6;s7;s8;s6;;;;s4;s13;s16;s17;s18;s19s20;w7s9;s8s10;d9;d10;d11;s5s14;s11s15;s1;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;s23;/rC:;2.5981,1.5,0;2.5981,2.5,0;3.4641,1,0;-2.5981,2.5,0;1.7321,3,0;0,1,0;-2.5981,1.5,0;.866,2.5,0;-.866,1.5,0;-3.4641,1,0;1.7321,4,0;3.4641,-6,0;-1.7321,4,0;-4.3301,-.5,0;3.4641,0,0;3.4641,-5,0;3.4641,-1,0;3.4641,-4,0;3.4641,-2,0;3.4641,-3,0;.866,1.5,0;-1.7321,1,0;0,3,0;-.866,2.5,0;-4.3301,1.5,0;-1.7321,3,0;-3.4641,0,0;.5,0,0;0,-.5,0;-.5,0,0;2.1651,1.25,0;3.0311,2.75,0;3.8971,1.25,0;-3.0311,2.75,0;1.2321,4,0;2.2321,4,0;1.7321,4.5,0;3.9641,-6,0;2.9641,-6,0;3.4641,-6.5,0;-1.2321,4,0;-2.2321,4,0;-1.7321,4.5,0;-4.5801,-.067,0;-4.0801,-.933,0;-4.7631,-.75,0;3.9641,0,0;2.9641,0,0;2.9641,-5,0;3.9641,-5,0;3.9641,-1,0;2.9641,-1,0;2.9641,-4,0;3.9641,-4,0;3.9641,-2,0;2.9641,-2,0;2.9641,-3,0;3.9641,-3,0;-1.7321,.5,0;
Duplicates	ChEBI188564_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188564_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188564_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188564_t1.sdf