CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI235 (53)

Formula C₂₂H₁₇N₃O₂

MW 355.4

InChIKey AKCPGFVZRKPWCP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 4.454

PSA 57.01

MR 107.014

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.21625

PM7_Total_Energy_ev -4078.81072

PM7_Electronic_Energy_ev -32266.5435

PM7_Dipole_Debye 2.68287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.188

PM7_LUMO_Energy_ev -1.896

PM7_COSMO_Area_square_ang 370.03

PM7_COSMO_Volue_cubic_ang 410.74

PM7_Electron_Affinity_ev 1.896

PM7_Ionization_Energy_ev 8.188

PM7_Energy_Gap_ev 6.292

PM7_Global_Hardness_ev 3.146

PM7_Global_Softness_ev 0.3178639542275906

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -0.7865

PM7_Electrophilicity_ev 4.040331214240305

OPENEYE_Name ethyl 2-(2,10,12-triazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetate

SMILES c1ccc2cc3c(cc2c1)nc4c5ccccc5n(c4n3)CC(=O)OCC

Canonical_SMILES CCOC(=O)Cn1c2ccccc2c2c1nc1cc3ccccc3cc1n2

InChI 1/C22H17N3O2/c1-2-27-20(26)13-25-19-10-6-5-9-16(19)21-22(25)24-18-12-15-8-4-3-7-14(15)11-17(18)23-21/h3-12H,2,13H2,1H3

InChI_3D 1S/C22H17N3O2/c1-2-27-20(26)13-25-19-10-6-5-9-16(19)21-22(25)24-18-12-15-8-4-3-7-14(15)11-17(18)23-21/h3-12H,2,13H2,1H3

AuxInfo 1/0/N:20,22,1,2,3,4,5,6,7,8,9,10,21,11,12,13,14,15,17,19,16,18,23,24,25,26,27/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5s9;d6s10s11;d7;d9;d10s14;s13;d8s13;s16;;;s19;s20;s14d16;s15d18;s17s18s21;d19;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;/rC:-.0014,-1.006,0;;8.6956,-.9655,0;8.6896,.0444,0;.8679,-1.5081,0;.8657,.502,0;7.8257,-1.4704,0;7.8183,.5398,0;2.6063,-1.5007,0;2.5995,.508,0;1.7365,-1.001,0;1.7355,.0045,0;6.9552,-.9706,0;3.4744,-.9959,0;3.47,.0129,0;5.215,-.9827,0;6.954,.0355,0;5.2101,.0274,0;6.0648,2.5421,0;5.1837,5.0368,0;6.0709,1.5421,0;5.1898,4.0368,0;4.3488,-1.4943,0;4.3351,.5212,0;6.0769,.5421,0;6.9278,3.0473,0;5.1958,3.0368,0;-.4346,-1.2557,0;-.4331,.2499,0;9.1296,-1.2137,0;9.121,.2971,0;.8691,-2.0081,0;.8642,1.002,0;7.8269,-1.9704,0;7.8155,1.0398,0;2.6076,-2.0007,0;2.5969,1.008,0;4.6838,5.0338,0;5.6837,5.0398,0;5.1807,5.5368,0;6.5709,1.5451,0;5.5709,1.5391,0;5.6898,4.0398,0;4.6898,4.0338,0;

Duplicates ChEBI235

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI235.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI235.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI235.sdf

Formula	C₂₂H₁₇N₃O₂
MW	355.4
InChIKey	AKCPGFVZRKPWCP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	4.454
PSA	57.01
MR	107.014
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.21625
PM7_Total_Energy_ev	-4078.81072
PM7_Electronic_Energy_ev	-32266.5435
PM7_Dipole_Debye	2.68287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.188
PM7_LUMO_Energy_ev	-1.896
PM7_COSMO_Area_square_ang	370.03
PM7_COSMO_Volue_cubic_ang	410.74
PM7_Electron_Affinity_ev	1.896
PM7_Ionization_Energy_ev	8.188
PM7_Energy_Gap_ev	6.292
PM7_Global_Hardness_ev	3.146
PM7_Global_Softness_ev	0.3178639542275906
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-0.7865
PM7_Electrophilicity_ev	4.040331214240305
OPENEYE_Name	ethyl 2-(2,10,12-triazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-10-yl)acetate
SMILES	c1ccc2cc3c(cc2c1)nc4c5ccccc5n(c4n3)CC(=O)OCC
Canonical_SMILES	CCOC(=O)Cn1c2ccccc2c2c1nc1cc3ccccc3cc1n2
InChI	1/C22H17N3O2/c1-2-27-20(26)13-25-19-10-6-5-9-16(19)21-22(25)24-18-12-15-8-4-3-7-14(15)11-17(18)23-21/h3-12H,2,13H2,1H3
InChI_3D	1S/C22H17N3O2/c1-2-27-20(26)13-25-19-10-6-5-9-16(19)21-22(25)24-18-12-15-8-4-3-7-14(15)11-17(18)23-21/h3-12H,2,13H2,1H3
AuxInfo	1/0/N:20,22,1,2,3,4,5,6,7,8,9,10,21,11,12,13,14,15,17,19,16,18,23,24,25,26,27/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5s9;d6s10s11;d7;d9;d10s14;s13;d8s13;s16;;;s19;s20;s14d16;s15d18;s17s18s21;d19;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;/rC:-.0014,-1.006,0;;8.6956,-.9655,0;8.6896,.0444,0;.8679,-1.5081,0;.8657,.502,0;7.8257,-1.4704,0;7.8183,.5398,0;2.6063,-1.5007,0;2.5995,.508,0;1.7365,-1.001,0;1.7355,.0045,0;6.9552,-.9706,0;3.4744,-.9959,0;3.47,.0129,0;5.215,-.9827,0;6.954,.0355,0;5.2101,.0274,0;6.0648,2.5421,0;5.1837,5.0368,0;6.0709,1.5421,0;5.1898,4.0368,0;4.3488,-1.4943,0;4.3351,.5212,0;6.0769,.5421,0;6.9278,3.0473,0;5.1958,3.0368,0;-.4346,-1.2557,0;-.4331,.2499,0;9.1296,-1.2137,0;9.121,.2971,0;.8691,-2.0081,0;.8642,1.002,0;7.8269,-1.9704,0;7.8155,1.0398,0;2.6076,-2.0007,0;2.5969,1.008,0;4.6838,5.0338,0;5.6837,5.0398,0;5.1807,5.5368,0;6.5709,1.5451,0;5.5709,1.5391,0;5.6898,4.0398,0;4.6898,4.0338,0;
Duplicates	ChEBI235
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI235.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI235.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI235.sdf