CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194555_p7 (107728)

Formula C₂₁H₂₅N₂O₃

MW 353.44

InChIKey DSIOBDCLSMIECF-BXULJDQUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.4872

PSA 43.21

MR 105.255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.45857

PM7_Total_Energy_ev -4167.65444

PM7_Electronic_Energy_ev -38801.75822

PM7_Dipole_Debye 9.16962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.374

PM7_LUMO_Energy_ev -3.471

PM7_COSMO_Area_square_ang 325.4

PM7_COSMO_Volue_cubic_ang 417.06

PM7_Electron_Affinity_ev 3.471

PM7_Ionization_Energy_ev 11.374

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -7.4225

PM7_Electronigativity_ev 7.4225

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 6.971214254080729

OPENEYE_Name methyl (1~{R},2~{R},9~{R},11~{S},12~{S},14~{E},15~{R},17~{S},19~{R})-14-ethylidene-2-methyl-18-oxa-2-aza-12-azoniahexacyclo[9.6.1.1^{9,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3,5,7-triene-19-carboxylate

SMILES c1ccc2c(c1)C34CC5[NH+]6CC(=CC)C(C3C(=O)OC)CC6C4(N2C)O5

Canonical_SMILES COC(=O)[C@@H]1[C@H]2C[C@H]3[C@@]45[C@@]1(C[C@H](O4)[N@H+]3C/C/2=C/C)c1ccccc1N5C

InChI 1/C21H24N2O3/c1-4-12-11-23-16-9-13(12)18(19(24)25-3)20-10-17(23)26-21(16,20)22(2)15-8-6-5-7-14(15)20/h4-8,13,16-18H,9-11H2,1-3H3/p+1/fC21H25N2O3/h23H/q+1

InChI_3D 1S/C21H24N2O3/c1-4-12-11-23-16-9-13(12)18(19(24)25-3)20-10-17(23)26-21(16,20)22(2)15-8-6-5-7-14(15)20/h4-8,13,16-18H,9-11H2,1-3H3/p+1/b12-4-/t13-,16-,17-,18-,20-,21-/m0/s1

AuxInfo 1/1/N:19,20,21,8,1,2,3,4,11,12,10,7,13,5,6,15,16,14,9,17,18,22,23,24,26,25/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s7;;;s7s11;s9s13;s11;s12;s5s12s14;s15s17;s8;;;s6s18s20;s10s15s16;d9;s16s18;s9s21;s1;s2;s3;s4;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;6.7615,-1.4372,0;7.5706,-.8494,0;9.5253,-2.9605,0;5.848,-1.0305,0;6.057,-3.0195,0;3.3917,-.6672,0;6.8661,-2.4317,0;7.7796,-2.8385,0;6.1616,-4.014,0;4.0608,-1.4103,0;2.4781,-1.0739,0;7.0751,-4.4208,0;8.4841,-1.2562,0;4.6018,-4.3738,0;10.9613,-3.9291,0;6.2661,-3.833,0;5.039,-1.6183,0;10.0845,-2.1315,0;7.3841,-5.3718,0;9.9637,-3.8593,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;7.5183,-.3522,0;5.4883,-.6831,0;6.1276,-.616,0;5.5764,-3.1573,0;5.8379,-2.5701,0;3.1417,-.2342,0;3.7962,-.3733,0;6.9183,-2.929,0;7.9006,-2.3533,0;6.2655,-4.5031,0;3.5636,-1.4626,0;8.6875,-.7994,0;8.2807,-1.7129,0;8.9409,-1.4595,0;4.7563,-4.8493,0;4.4472,-3.8982,0;4.1262,-4.5283,0;10.9264,-4.4279,0;10.9962,-3.4303,0;11.4601,-3.964,0;4.6674,-1.9528,0;

Duplicates ChEBI194555_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194555_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194555_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194555_p7.sdf

Formula	C₂₁H₂₅N₂O₃
MW	353.44
InChIKey	DSIOBDCLSMIECF-BXULJDQUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.4872
PSA	43.21
MR	105.255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.45857
PM7_Total_Energy_ev	-4167.65444
PM7_Electronic_Energy_ev	-38801.75822
PM7_Dipole_Debye	9.16962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.374
PM7_LUMO_Energy_ev	-3.471
PM7_COSMO_Area_square_ang	325.4
PM7_COSMO_Volue_cubic_ang	417.06
PM7_Electron_Affinity_ev	3.471
PM7_Ionization_Energy_ev	11.374
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-7.4225
PM7_Electronigativity_ev	7.4225
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	6.971214254080729
OPENEYE_Name	methyl (1~{R},2~{R},9~{R},11~{S},12~{S},14~{E},15~{R},17~{S},19~{R})-14-ethylidene-2-methyl-18-oxa-2-aza-12-azoniahexacyclo[9.6.1.1^{9,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3,5,7-triene-19-carboxylate
SMILES	c1ccc2c(c1)C34CC5[NH+]6CC(=CC)C(C3C(=O)OC)CC6C4(N2C)O5
Canonical_SMILES	COC(=O)[C@@H]1[C@H]2C[C@H]3[C@@]45[C@@]1(C[C@H](O4)[N@H+]3C/C/2=C/C)c1ccccc1N5C
InChI	1/C21H24N2O3/c1-4-12-11-23-16-9-13(12)18(19(24)25-3)20-10-17(23)26-21(16,20)22(2)15-8-6-5-7-14(15)20/h4-8,13,16-18H,9-11H2,1-3H3/p+1/fC21H25N2O3/h23H/q+1
InChI_3D	1S/C21H24N2O3/c1-4-12-11-23-16-9-13(12)18(19(24)25-3)20-10-17(23)26-21(16,20)22(2)15-8-6-5-7-14(15)20/h4-8,13,16-18H,9-11H2,1-3H3/p+1/b12-4-/t13-,16-,17-,18-,20-,21-/m0/s1
AuxInfo	1/1/N:19,20,21,8,1,2,3,4,11,12,10,7,13,5,6,15,16,14,9,17,18,22,23,24,26,25/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s7;;;s7s11;s9s13;s11;s12;s5s12s14;s15s17;s8;;;s6s18s20;s10s15s16;d9;s16s18;s9s21;s1;s2;s3;s4;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;6.7615,-1.4372,0;7.5706,-.8494,0;9.5253,-2.9605,0;5.848,-1.0305,0;6.057,-3.0195,0;3.3917,-.6672,0;6.8661,-2.4317,0;7.7796,-2.8385,0;6.1616,-4.014,0;4.0608,-1.4103,0;2.4781,-1.0739,0;7.0751,-4.4208,0;8.4841,-1.2562,0;4.6018,-4.3738,0;10.9613,-3.9291,0;6.2661,-3.833,0;5.039,-1.6183,0;10.0845,-2.1315,0;7.3841,-5.3718,0;9.9637,-3.8593,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;7.5183,-.3522,0;5.4883,-.6831,0;6.1276,-.616,0;5.5764,-3.1573,0;5.8379,-2.5701,0;3.1417,-.2342,0;3.7962,-.3733,0;6.9183,-2.929,0;7.9006,-2.3533,0;6.2655,-4.5031,0;3.5636,-1.4626,0;8.6875,-.7994,0;8.2807,-1.7129,0;8.9409,-1.4595,0;4.7563,-4.8493,0;4.4472,-3.8982,0;4.1262,-4.5283,0;10.9264,-4.4279,0;10.9962,-3.4303,0;11.4601,-3.964,0;4.6674,-1.9528,0;
Duplicates	ChEBI194555_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194555_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194555_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194555_p7.sdf