CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181709_p0 (97154)

Formula C₂₀H₂₂N₂O₂

MW 322.41

InChIKey LITYYRLWHAQJQS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.2273

PSA 41.9

MR 100.676

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.23014

PM7_Total_Energy_ev -3715.31059

PM7_Electronic_Energy_ev -32401.64048

PM7_Dipole_Debye 4.02294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 307.2

PM7_COSMO_Volue_cubic_ang 384.45

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 2.531595843859016

OPENEYE_Name methyl (1~{R},10~{S},12~{R},13~{E},15~{S},18~{R})-13-ethylidene-8,15-diazapentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{10,15}]octadeca-2,4,6,8-tetraene-18-carboxylate

SMILES c1ccc2c(c1)C34C(=N2)C5CC(C3C(=O)OC)C(=CC)CN5CC4

Canonical_SMILES COC(=O)[C@@H]1[C@H]2C[C@H]3C4=Nc5c([C@@]14CCN3C/C/2=C/C)cccc5

InChI 1/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3

InChI_3D 1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3-/t13-,16-,17-,20-/m0/s1

AuxInfo 1/0/N:19,20,9,1,2,3,4,12,14,13,11,7,15,5,6,16,17,8,10,18,21,22,23,24/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;;s7;;;s12;s7s13;s8s13;s10s15;s5s8s12s17;s9;;s6d8;s11s14s16;d10;s10s20;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;5.3233,-3.2887,0;2.5827,-2.0685,0;6.922,-4.0005,0;5.386,-6.4439,0;5.2188,-2.2941,0;3.2872,-.4862,0;3.6007,-3.4697,0;4.2007,-.8929,0;4.5143,-3.8765,0;3.4962,-2.4752,0;4.6188,-4.871,0;2.4781,-1.0739,0;7.0265,-4.995,0;3.8292,-7.2031,0;1.6691,-2.4752,0;4.3052,-1.8874,0;6.3835,-6.5136,0;4.8268,-7.2729,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;7.3265,-3.7066,0;5.3397,-1.809,0;5.7176,-2.329,0;2.9275,-.1388,0;3.5668,-.0716,0;3.4798,-3.9549,0;3.102,-3.4348,0;4.3217,-.4077,0;4.6995,-.9278,0;4.1098,-4.1703,0;3.953,-2.6786,0;5.0995,-4.7332,0;6.5293,-5.0472,0;7.5238,-4.9427,0;7.0788,-5.4922,0;3.7943,-7.7019,0;3.8641,-6.7044,0;3.3304,-7.1683,0;

Duplicates ChEBI181709_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181709_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181709_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181709_p0.sdf

Formula	C₂₀H₂₂N₂O₂
MW	322.41
InChIKey	LITYYRLWHAQJQS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.2273
PSA	41.9
MR	100.676
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.23014
PM7_Total_Energy_ev	-3715.31059
PM7_Electronic_Energy_ev	-32401.64048
PM7_Dipole_Debye	4.02294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	307.2
PM7_COSMO_Volue_cubic_ang	384.45
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	2.531595843859016
OPENEYE_Name	methyl (1~{R},10~{S},12~{R},13~{E},15~{S},18~{R})-13-ethylidene-8,15-diazapentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{10,15}]octadeca-2,4,6,8-tetraene-18-carboxylate
SMILES	c1ccc2c(c1)C34C(=N2)C5CC(C3C(=O)OC)C(=CC)CN5CC4
Canonical_SMILES	COC(=O)[C@@H]1[C@H]2C[C@H]3C4=Nc5c([C@@]14CCN3C/C/2=C/C)cccc5
InChI	1/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3
InChI_3D	1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3-/t13-,16-,17-,20-/m0/s1
AuxInfo	1/0/N:19,20,9,1,2,3,4,12,14,13,11,7,15,5,6,16,17,8,10,18,21,22,23,24/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;;s7;;;s12;s7s13;s8s13;s10s15;s5s8s12s17;s9;;s6d8;s11s14s16;d10;s10s20;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;5.3233,-3.2887,0;2.5827,-2.0685,0;6.922,-4.0005,0;5.386,-6.4439,0;5.2188,-2.2941,0;3.2872,-.4862,0;3.6007,-3.4697,0;4.2007,-.8929,0;4.5143,-3.8765,0;3.4962,-2.4752,0;4.6188,-4.871,0;2.4781,-1.0739,0;7.0265,-4.995,0;3.8292,-7.2031,0;1.6691,-2.4752,0;4.3052,-1.8874,0;6.3835,-6.5136,0;4.8268,-7.2729,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;7.3265,-3.7066,0;5.3397,-1.809,0;5.7176,-2.329,0;2.9275,-.1388,0;3.5668,-.0716,0;3.4798,-3.9549,0;3.102,-3.4348,0;4.3217,-.4077,0;4.6995,-.9278,0;4.1098,-4.1703,0;3.953,-2.6786,0;5.0995,-4.7332,0;6.5293,-5.0472,0;7.5238,-4.9427,0;7.0788,-5.4922,0;3.7943,-7.7019,0;3.8641,-6.7044,0;3.3304,-7.1683,0;
Duplicates	ChEBI181709_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181709_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181709_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181709_p0.sdf