CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181130_p7_t0 (96807)

Formula C₂₀H₂₃N₃O₂

MW 337.42

InChIKey OLEMIURMTKKFSE-WMONHNPLNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 0.5633

PSA 71.2

MR 103.791

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 365.7928

PM7_Total_Energy_ev -3899.03462

PM7_Electronic_Energy_ev -30822.8291

PM7_Dipole_Debye 15.54246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.465

PM7_LUMO_Energy_ev -9.162

PM7_COSMO_Area_square_ang 369.69

PM7_COSMO_Volue_cubic_ang 414.24

PM7_Electron_Affinity_ev 9.162

PM7_Ionization_Energy_ev 13.465

PM7_Energy_Gap_ev 4.303

PM7_Global_Hardness_ev 2.1515

PM7_Global_Softness_ev 0.46479200557750405

PM7_Chemical_Potential_ev -11.3135

PM7_Electronigativity_ev 11.3135

PM7_Back_Donation_Energy_ev -0.537875

PM7_Electrophilicity_ev 29.745591970718102

OPENEYE_Name (2,7-dimethyl-11-oxo-2-aza-7-azoniatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,7,9-tetraen-10-yl)-[2-(4-hydroxyphenyl)ethyl]ammonium

SMILES c1cc(ccc1CC[NH2+]C2=CC3=[N+](CCc4c3c(n(c4)C)C2=O)C)O

Canonical_SMILES Oc1ccc(cc1)CC[NH2+]C1=CC2=[N](C)CCc3c2c(C1=O)n(C)c3

InChI 1/C20H21N3O2/c1-22-10-8-14-12-23(2)19-18(14)17(22)11-16(20(19)25)21-9-7-13-3-5-15(24)6-4-13/h3-6,11-12,24H,7-10H2,1-2H3/p+2/fC20H23N3O2/h21H2/q+2

InChI_3D 1S/C20H22N3O2/c1-22-10-8-14-12-23(2)19-18(14)17(22)11-16(20(19)25)21-9-7-13-3-5-15(24)6-4-13/h3-6,11-12,21,24H,7-10H2,1-2H3/p+1

AuxInfo 1/5/N:18,17,1,2,3,4,19,15,20,16,11,5,8,7,9,14,12,6,10,13,23,22,21,25,24/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;d6;;s6s11;s10;d11s13;s7;s15;;;s8;s19;s5s10s17;d12s16s18;s14s20;d13;s9;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s25;s23;/rC:-3.4568,-3.0051,0;-4.3265,-1.5038,0;-4.3266,-3.509,0;-5.1963,-2.0077,0;2.6262,2.5061,0;1.7393,1.0052,0;2.6132,1.498,0;-3.4612,-2.0051,0;-5.2007,-3.0128,0;.8707,1.5184,0;.8707,-.4993,0;1.7371,0,0;0,1.0089,0;;3.4848,1.0014,0;3.4805,-.0074,0;.1746,3.2372,0;2.5983,-1.5053,0;-2.5959,-1.5038,0;-1.7306,-1.0025,0;.8761,2.5245,0;2.6039,-.5053,0;-.8653,-.5013,0;-.8675,1.5064,0;-6.066,-3.5141,0;-3.0231,-3.2538,0;-4.3265,-1.0038,0;-4.3244,-4.009,0;-5.6289,-1.7571,0;2.9839,2.8555,0;.8712,-.9993,0;3.6547,1.4717,0;3.9771,.9141,0;3.9733,.0769,0;3.6486,-.4783,0;-.1817,2.8865,0;.531,3.5879,0;-.1761,3.5935,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;-2.8465,-1.0712,0;-2.3452,-1.9365,0;-1.9812,-.5699,0;-1.4799,-1.4352,0;-.6147,-.9339,0;-6.0653,-4.0141,0;-1.1159,-.0686,0;

Duplicates ChEBI181130_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p7_t0.sdf

Formula	C₂₀H₂₃N₃O₂
MW	337.42
InChIKey	OLEMIURMTKKFSE-WMONHNPLNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	0.5633
PSA	71.2
MR	103.791
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	365.7928
PM7_Total_Energy_ev	-3899.03462
PM7_Electronic_Energy_ev	-30822.8291
PM7_Dipole_Debye	15.54246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.465
PM7_LUMO_Energy_ev	-9.162
PM7_COSMO_Area_square_ang	369.69
PM7_COSMO_Volue_cubic_ang	414.24
PM7_Electron_Affinity_ev	9.162
PM7_Ionization_Energy_ev	13.465
PM7_Energy_Gap_ev	4.303
PM7_Global_Hardness_ev	2.1515
PM7_Global_Softness_ev	0.46479200557750405
PM7_Chemical_Potential_ev	-11.3135
PM7_Electronigativity_ev	11.3135
PM7_Back_Donation_Energy_ev	-0.537875
PM7_Electrophilicity_ev	29.745591970718102
OPENEYE_Name	(2,7-dimethyl-11-oxo-2-aza-7-azoniatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,7,9-tetraen-10-yl)-[2-(4-hydroxyphenyl)ethyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]C2=CC3=[N+](CCc4c3c(n(c4)C)C2=O)C)O
Canonical_SMILES	Oc1ccc(cc1)CC[NH2+]C1=CC2=[N](C)CCc3c2c(C1=O)n(C)c3
InChI	1/C20H21N3O2/c1-22-10-8-14-12-23(2)19-18(14)17(22)11-16(20(19)25)21-9-7-13-3-5-15(24)6-4-13/h3-6,11-12,24H,7-10H2,1-2H3/p+2/fC20H23N3O2/h21H2/q+2
InChI_3D	1S/C20H22N3O2/c1-22-10-8-14-12-23(2)19-18(14)17(22)11-16(20(19)25)21-9-7-13-3-5-15(24)6-4-13/h3-6,11-12,21,24H,7-10H2,1-2H3/p+1
AuxInfo	1/5/N:18,17,1,2,3,4,19,15,20,16,11,5,8,7,9,14,12,6,10,13,23,22,21,25,24/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;d6;;s6s11;s10;d11s13;s7;s15;;;s8;s19;s5s10s17;d12s16s18;s14s20;d13;s9;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s25;s23;/rC:-3.4568,-3.0051,0;-4.3265,-1.5038,0;-4.3266,-3.509,0;-5.1963,-2.0077,0;2.6262,2.5061,0;1.7393,1.0052,0;2.6132,1.498,0;-3.4612,-2.0051,0;-5.2007,-3.0128,0;.8707,1.5184,0;.8707,-.4993,0;1.7371,0,0;0,1.0089,0;;3.4848,1.0014,0;3.4805,-.0074,0;.1746,3.2372,0;2.5983,-1.5053,0;-2.5959,-1.5038,0;-1.7306,-1.0025,0;.8761,2.5245,0;2.6039,-.5053,0;-.8653,-.5013,0;-.8675,1.5064,0;-6.066,-3.5141,0;-3.0231,-3.2538,0;-4.3265,-1.0038,0;-4.3244,-4.009,0;-5.6289,-1.7571,0;2.9839,2.8555,0;.8712,-.9993,0;3.6547,1.4717,0;3.9771,.9141,0;3.9733,.0769,0;3.6486,-.4783,0;-.1817,2.8865,0;.531,3.5879,0;-.1761,3.5935,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;-2.8465,-1.0712,0;-2.3452,-1.9365,0;-1.9812,-.5699,0;-1.4799,-1.4352,0;-.6147,-.9339,0;-6.0653,-4.0141,0;-1.1159,-.0686,0;
Duplicates	ChEBI181130_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181130_p7_t0.sdf