CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105650_p7 (5859)

Formula C₂₀H₂₃N₂O₂

MW 323.41

InChIKey RNWQHCBXIKLSBU-KXIJRUNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 0.976

PSA 43.51

MR 100.439

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.44237

PM7_Total_Energy_ev -3724.43105

PM7_Electronic_Energy_ev -30391.93367

PM7_Dipole_Debye 15.44264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.451

PM7_LUMO_Energy_ev -3.877

PM7_COSMO_Area_square_ang 341.57

PM7_COSMO_Volue_cubic_ang 392.63

PM7_Electron_Affinity_ev 3.877

PM7_Ionization_Energy_ev 11.451

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -7.664

PM7_Electronigativity_ev 7.664

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 7.755069448111962

OPENEYE_Name 2-(14,16-dioxo-15-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),8,10,12-pentaen-15-yl)ethyl-dimethyl-ammonium

SMILES c1cc2cc3c(c4c2c(c1)C(=O)N(C4=O)CC[NH+](C)C)CCCC3

Canonical_SMILES C[NH+](CCn1c(=O)c2c3CCCCc3cc3c2c(c1=O)ccc3)C

InChI 1/C20H22N2O2/c1-21(2)10-11-22-19(23)16-9-5-7-14-12-13-6-3-4-8-15(13)18(17(14)16)20(22)24/h5,7,9,12H,3-4,6,8,10-11H2,1-2H3/p+1/fC20H23N2O2/h21H/q+1

InChI_3D 1S/C20H22N2O2/c1-21(2)10-11-22-19(23)16-9-5-7-14-12-13-6-3-4-8-15(13)18(17(14)16)20(22)24/h5,7,9,12H,3-4,6,8,10-11H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,15,16,1,13,2,14,3,20,19,4,9,5,10,7,6,8,11,12,22,21,23,24/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;d3s6;d6;s4;s8d9;s7;s8;s9;s10;s13;s14s15;;;;s19;s11s12s19;s17s18s20;d11;d12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:5.2552,.0208,0;4.3788,-.4915,0;5.2458,1.0402,0;2.6248,-.4979,0;3.4985,.0102,0;3.4933,1.0293,0;4.3547,1.5371,0;2.6179,1.524,0;1.7493,.005,0;1.7483,1.0172,0;4.3484,2.5419,0;2.604,2.5267,0;.8749,-.5054,0;.8727,1.5179,0;;.0014,1.0126,0;2.4486,6.0286,0;3.4405,7.0367,0;3.4649,4.0368,0;3.4567,5.0367,0;3.473,3.0368,0;3.4486,6.0367,0;5.2106,3.0485,0;1.7328,3.0176,0;5.69,-.226,0;4.3815,-.9915,0;5.6758,1.2954,0;2.6261,-.9979,0;1.1975,-.8874,0;.5541,-.8889,0;.5503,1.9001,0;1.1928,1.902,0;-.1713,-.4697,0;-.4923,.0873,0;-.491,.9259,0;-.17,1.4823,0;2.4527,5.5286,0;2.4446,6.5286,0;1.9487,6.0245,0;2.9405,7.0326,0;3.9405,7.0407,0;3.4364,7.5366,0;3.9649,4.0408,0;2.9649,4.0327,0;3.9567,5.0408,0;2.9568,5.0327,0;3.9486,6.0408,0;

Duplicates CHEMBL105650_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105650_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105650_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105650_p7.sdf

Formula	C₂₀H₂₃N₂O₂
MW	323.41
InChIKey	RNWQHCBXIKLSBU-KXIJRUNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	0.976
PSA	43.51
MR	100.439
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.44237
PM7_Total_Energy_ev	-3724.43105
PM7_Electronic_Energy_ev	-30391.93367
PM7_Dipole_Debye	15.44264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.451
PM7_LUMO_Energy_ev	-3.877
PM7_COSMO_Area_square_ang	341.57
PM7_COSMO_Volue_cubic_ang	392.63
PM7_Electron_Affinity_ev	3.877
PM7_Ionization_Energy_ev	11.451
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-7.664
PM7_Electronigativity_ev	7.664
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	7.755069448111962
OPENEYE_Name	2-(14,16-dioxo-15-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),8,10,12-pentaen-15-yl)ethyl-dimethyl-ammonium
SMILES	c1cc2cc3c(c4c2c(c1)C(=O)N(C4=O)CC[NH+](C)C)CCCC3
Canonical_SMILES	C[NH+](CCn1c(=O)c2c3CCCCc3cc3c2c(c1=O)ccc3)C
InChI	1/C20H22N2O2/c1-21(2)10-11-22-19(23)16-9-5-7-14-12-13-6-3-4-8-15(13)18(17(14)16)20(22)24/h5,7,9,12H,3-4,6,8,10-11H2,1-2H3/p+1/fC20H23N2O2/h21H/q+1
InChI_3D	1S/C20H22N2O2/c1-21(2)10-11-22-19(23)16-9-5-7-14-12-13-6-3-4-8-15(13)18(17(14)16)20(22)24/h5,7,9,12H,3-4,6,8,10-11H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,15,16,1,13,2,14,3,20,19,4,9,5,10,7,6,8,11,12,22,21,23,24/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;d3s6;d6;s4;s8d9;s7;s8;s9;s10;s13;s14s15;;;;s19;s11s12s19;s17s18s20;d11;d12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:5.2552,.0208,0;4.3788,-.4915,0;5.2458,1.0402,0;2.6248,-.4979,0;3.4985,.0102,0;3.4933,1.0293,0;4.3547,1.5371,0;2.6179,1.524,0;1.7493,.005,0;1.7483,1.0172,0;4.3484,2.5419,0;2.604,2.5267,0;.8749,-.5054,0;.8727,1.5179,0;;.0014,1.0126,0;2.4486,6.0286,0;3.4405,7.0367,0;3.4649,4.0368,0;3.4567,5.0367,0;3.473,3.0368,0;3.4486,6.0367,0;5.2106,3.0485,0;1.7328,3.0176,0;5.69,-.226,0;4.3815,-.9915,0;5.6758,1.2954,0;2.6261,-.9979,0;1.1975,-.8874,0;.5541,-.8889,0;.5503,1.9001,0;1.1928,1.902,0;-.1713,-.4697,0;-.4923,.0873,0;-.491,.9259,0;-.17,1.4823,0;2.4527,5.5286,0;2.4446,6.5286,0;1.9487,6.0245,0;2.9405,7.0326,0;3.9405,7.0407,0;3.4364,7.5366,0;3.9649,4.0408,0;2.9649,4.0327,0;3.9567,5.0408,0;2.9568,5.0327,0;3.9486,6.0408,0;
Duplicates	CHEMBL105650_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105650_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105650_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105650_p7.sdf