CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105650_p0 (5858)

Formula C₂₀H₂₂N₂O₂

MW 322.41

InChIKey RNWQHCBXIKLSBU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 2.3931

PSA 42.31

MR 99.181

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.6547

PM7_Total_Energy_ev -3717.09823

PM7_Electronic_Energy_ev -29993.00344

PM7_Dipole_Debye 4.99825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -1.595

PM7_COSMO_Area_square_ang 339.14

PM7_COSMO_Volue_cubic_ang 389.11

PM7_Electron_Affinity_ev 1.595

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 7.026

PM7_Global_Hardness_ev 3.513

PM7_Global_Softness_ev 0.2846569883290635

PM7_Chemical_Potential_ev -5.108

PM7_Electronigativity_ev 5.108

PM7_Back_Donation_Energy_ev -0.87825

PM7_Electrophilicity_ev 3.713587247366923

OPENEYE_Name 15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),8,10,12-pentaene-14,16-dione

SMILES c1cc2cc3c(c4c2c(c1)C(=O)N(C4=O)CCN(C)C)CCCC3

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5786,6.5296,0;4.3105,6.5437,0;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;2.3321,6.0946,0;2.825,6.9647,0;2.1435,6.7761,0;4.057,6.9747,0;4.5641,6.1128,0;4.7415,6.7972,0;3.9649,4.0408,0;2.9649,4.0327,0;2.9568,5.0327,0;3.9567,5.0408,0;

Duplicates CHEMBL105650_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105650_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105650_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105650_p0.sdf

Formula	C₂₀H₂₂N₂O₂
MW	322.41
InChIKey	RNWQHCBXIKLSBU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	2.3931
PSA	42.31
MR	99.181
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.6547
PM7_Total_Energy_ev	-3717.09823
PM7_Electronic_Energy_ev	-29993.00344
PM7_Dipole_Debye	4.99825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-1.595
PM7_COSMO_Area_square_ang	339.14
PM7_COSMO_Volue_cubic_ang	389.11
PM7_Electron_Affinity_ev	1.595
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	7.026
PM7_Global_Hardness_ev	3.513
PM7_Global_Softness_ev	0.2846569883290635
PM7_Chemical_Potential_ev	-5.108
PM7_Electronigativity_ev	5.108
PM7_Back_Donation_Energy_ev	-0.87825
PM7_Electrophilicity_ev	3.713587247366923
OPENEYE_Name	15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),8,10,12-pentaene-14,16-dione
SMILES	c1cc2cc3c(c4c2c(c1)C(=O)N(C4=O)CCN(C)C)CCCC3
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5786,6.5296,0;4.3105,6.5437,0;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;2.3321,6.0946,0;2.825,6.9647,0;2.1435,6.7761,0;4.057,6.9747,0;4.5641,6.1128,0;4.7415,6.7972,0;3.9649,4.0408,0;2.9649,4.0327,0;2.9568,5.0327,0;3.9567,5.0408,0;
Duplicates	CHEMBL105650_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105650_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105650_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105650_p0.sdf