CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188704 (103003)

Formula C₂₂H₃₇NO₇

MW 427.54

InChIKey QJNPASMLTGZAPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 22

Unbranched_Chain 24

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.8515

PSA 76.97

MR 114.793

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.68053

PM7_Total_Energy_ev -5451.6822

PM7_Electronic_Energy_ev -46761.6961

PM7_Dipole_Debye 3.63363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev 0.075

PM7_COSMO_Area_square_ang 482.4

PM7_COSMO_Volue_cubic_ang 569.47

PM7_Electron_Affinity_ev -0.075

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 9.183

PM7_Global_Hardness_ev 4.5915

PM7_Global_Softness_ev 0.21779374931939452

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -1.147875

PM7_Electrophilicity_ev 2.2213625449199608

OPENEYE_Name (~{E})-~{N}-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-phenyl-methanimine

SMILES c1ccc(cc1)C=NCCOCCOCCOCCOCCOCCOCCOC

Canonical_SMILES COCCOCCOCCOCCOCCOCCOCC/N=C/c1ccccc1

InChI 1/C22H37NO7/c1-24-9-10-26-13-14-28-17-18-30-20-19-29-16-15-27-12-11-25-8-7-23-21-22-5-3-2-4-6-22/h2-6,21H,7-20H2,1H3

InChI_3D 1S/C22H37NO7/c1-24-9-10-26-13-14-28-17-18-30-20-19-29-16-15-27-12-11-25-8-7-23-21-22-5-3-2-4-6-22/h2-6,21H,7-20H2,1H3/b23-21+

AuxInfo 1/0/N:8,1,2,3,4,5,9,10,11,12,13,14,15,16,17,18,19,20,21,22,7,6,23,24,25,26,27,28,29,30/E:(3,4)(5,6)/rA:67nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;;s11;;s13;;s15;;s17;;s19;;s21;w7s9;s8s11;s10s13;s12s15;s14s17;s16s19;s18s21;s20s22;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,25.5104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,23.5104,0;-.866,22.5104,0;-.866,7.5104,0;-.866,8.5104,0;-.866,20.5104,0;-.866,19.5104,0;-.866,10.5104,0;-.866,11.5104,0;-.866,17.5104,0;-.866,16.5104,0;-.866,13.5104,0;-.866,14.5104,0;-.866,3.5104,0;-.866,24.5104,0;-.866,6.5104,0;-.866,21.5104,0;-.866,9.5104,0;-.866,18.5104,0;-.866,12.5104,0;-.866,15.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.366,25.5104,0;-.366,25.5104,0;-.866,26.0104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,23.5104,0;-.366,23.5104,0;-.366,22.5104,0;-1.366,22.5104,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-1.366,20.5104,0;-.366,20.5104,0;-.366,19.5104,0;-1.366,19.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-1.366,11.5104,0;-.366,11.5104,0;-1.366,17.5104,0;-.366,17.5104,0;-.366,16.5104,0;-1.366,16.5104,0;-.366,13.5104,0;-1.366,13.5104,0;-1.366,14.5104,0;-.366,14.5104,0;

Duplicates ChEBI188704

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188704.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188704.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188704.sdf

Formula	C₂₂H₃₇NO₇
MW	427.54
InChIKey	QJNPASMLTGZAPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	22
Unbranched_Chain	24
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.8515
PSA	76.97
MR	114.793
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.68053
PM7_Total_Energy_ev	-5451.6822
PM7_Electronic_Energy_ev	-46761.6961
PM7_Dipole_Debye	3.63363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	0.075
PM7_COSMO_Area_square_ang	482.4
PM7_COSMO_Volue_cubic_ang	569.47
PM7_Electron_Affinity_ev	-0.075
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	9.183
PM7_Global_Hardness_ev	4.5915
PM7_Global_Softness_ev	0.21779374931939452
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-1.147875
PM7_Electrophilicity_ev	2.2213625449199608
OPENEYE_Name	(~{E})-~{N}-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-phenyl-methanimine
SMILES	c1ccc(cc1)C=NCCOCCOCCOCCOCCOCCOCCOC
Canonical_SMILES	COCCOCCOCCOCCOCCOCCOCC/N=C/c1ccccc1
InChI	1/C22H37NO7/c1-24-9-10-26-13-14-28-17-18-30-20-19-29-16-15-27-12-11-25-8-7-23-21-22-5-3-2-4-6-22/h2-6,21H,7-20H2,1H3
InChI_3D	1S/C22H37NO7/c1-24-9-10-26-13-14-28-17-18-30-20-19-29-16-15-27-12-11-25-8-7-23-21-22-5-3-2-4-6-22/h2-6,21H,7-20H2,1H3/b23-21+
AuxInfo	1/0/N:8,1,2,3,4,5,9,10,11,12,13,14,15,16,17,18,19,20,21,22,7,6,23,24,25,26,27,28,29,30/E:(3,4)(5,6)/rA:67nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;;s11;;s13;;s15;;s17;;s19;;s21;w7s9;s8s11;s10s13;s12s15;s14s17;s16s19;s18s21;s20s22;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,25.5104,0;-.866,4.5104,0;-.866,5.5104,0;-.866,23.5104,0;-.866,22.5104,0;-.866,7.5104,0;-.866,8.5104,0;-.866,20.5104,0;-.866,19.5104,0;-.866,10.5104,0;-.866,11.5104,0;-.866,17.5104,0;-.866,16.5104,0;-.866,13.5104,0;-.866,14.5104,0;-.866,3.5104,0;-.866,24.5104,0;-.866,6.5104,0;-.866,21.5104,0;-.866,9.5104,0;-.866,18.5104,0;-.866,12.5104,0;-.866,15.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.366,25.5104,0;-.366,25.5104,0;-.866,26.0104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,23.5104,0;-.366,23.5104,0;-.366,22.5104,0;-1.366,22.5104,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-1.366,20.5104,0;-.366,20.5104,0;-.366,19.5104,0;-1.366,19.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-1.366,11.5104,0;-.366,11.5104,0;-1.366,17.5104,0;-.366,17.5104,0;-.366,16.5104,0;-1.366,16.5104,0;-.366,13.5104,0;-1.366,13.5104,0;-1.366,14.5104,0;-.366,14.5104,0;
Duplicates	ChEBI188704
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188704.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188704.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188704.sdf