CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190911 (2533174)

Formula C₁₇H₁₈N₂O₂

MW 282.34

InChIKey FZOLTHLJBKTFPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

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 3.65

logP 3.976

PSA 54.98

MR 84.2257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.6521

PM7_Total_Energy_ev -3294.17167

PM7_Electronic_Energy_ev -23461.83713

PM7_Dipole_Debye 4.24616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 314.58

PM7_COSMO_Volue_cubic_ang 346.81

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -4.614

PM7_Electronigativity_ev 4.614

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 2.6866476527006564

OPENEYE_Name (1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl) 2,2-dimethylpropanoate

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)C)OC(=O)C(C)(C)C

Canonical_SMILES O=C(C(C)(C)C)Oc1ccc2c(c1)[nH]c1c2ccnc1C

InChI 1/C17H18N2O2/c1-10-15-13(7-8-18-10)12-6-5-11(9-14(12)19-15)21-16(20)17(2,3)4/h5-9,19H,1-4H3

InChI_3D 1S/C17H18N2O2/c1-10-15-13(7-8-18-10)12-6-5-11(9-14(12)19-15)21-16(20)17(2,3)4/h5-9,19H,1-4H3

AuxInfo 1/0/N:13,14,15,16,2,1,3,5,4,11,10,6,7,8,9,12,17,18,19,20,21/E:(2,3,4)/rA:39nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3s6;s4d6;d7;s2d4;s9;;s11;;;;s12s14s15s16;s5d11;s8s9;d12;s10s12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/rC:.9816,-.2059,0;;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;-.3143,.9606,0;3.9487,1.7045,0;-2.6951,.5809,0;4.2571,2.6558,0;-3.881,-.1896,0;-3.4656,1.7668,0;-4.6515,.9963,0;-3.6733,.7886,0;4.6201,.9615,0;2.1552,2.0893,0;-2.3859,-.3701,0;-2.0261,1.3241,0;1.1369,-.6812,0;-.3337,-.3724,0;3.1701,-.6803,0;.2068,2.1833,0;4.6438,-.3705,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-3.3919,-.2935,0;-4.3701,-.0857,0;-3.9849,-.6787,0;-3.9547,1.8707,0;-2.9765,1.6629,0;-3.3617,2.2559,0;-4.7554,.5072,0;-4.5476,1.4854,0;-5.1406,1.1002,0;2.1548,2.5893,0;

Duplicates CHEMBL5190911

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190911.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190911.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190911.sdf

Formula	C₁₇H₁₈N₂O₂
MW	282.34
InChIKey	FZOLTHLJBKTFPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
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	3.65
logP	3.976
PSA	54.98
MR	84.2257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.6521
PM7_Total_Energy_ev	-3294.17167
PM7_Electronic_Energy_ev	-23461.83713
PM7_Dipole_Debye	4.24616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	314.58
PM7_COSMO_Volue_cubic_ang	346.81
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-4.614
PM7_Electronigativity_ev	4.614
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	2.6866476527006564
OPENEYE_Name	(1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl) 2,2-dimethylpropanoate
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)C)OC(=O)C(C)(C)C
Canonical_SMILES	O=C(C(C)(C)C)Oc1ccc2c(c1)[nH]c1c2ccnc1C
InChI	1/C17H18N2O2/c1-10-15-13(7-8-18-10)12-6-5-11(9-14(12)19-15)21-16(20)17(2,3)4/h5-9,19H,1-4H3
InChI_3D	1S/C17H18N2O2/c1-10-15-13(7-8-18-10)12-6-5-11(9-14(12)19-15)21-16(20)17(2,3)4/h5-9,19H,1-4H3
AuxInfo	1/0/N:13,14,15,16,2,1,3,5,4,11,10,6,7,8,9,12,17,18,19,20,21/E:(2,3,4)/rA:39nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3s6;s4d6;d7;s2d4;s9;;s11;;;;s12s14s15s16;s5d11;s8s9;d12;s10s12;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/rC:.9816,-.2059,0;;3.3258,-.2052,0;.3605,1.7075,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;-.3143,.9606,0;3.9487,1.7045,0;-2.6951,.5809,0;4.2571,2.6558,0;-3.881,-.1896,0;-3.4656,1.7668,0;-4.6515,.9963,0;-3.6733,.7886,0;4.6201,.9615,0;2.1552,2.0893,0;-2.3859,-.3701,0;-2.0261,1.3241,0;1.1369,-.6812,0;-.3337,-.3724,0;3.1701,-.6803,0;.2068,2.1833,0;4.6438,-.3705,0;3.7814,2.81,0;4.7327,2.5016,0;4.4113,3.1314,0;-3.3919,-.2935,0;-4.3701,-.0857,0;-3.9849,-.6787,0;-3.9547,1.8707,0;-2.9765,1.6629,0;-3.3617,2.2559,0;-4.7554,.5072,0;-4.5476,1.4854,0;-5.1406,1.1002,0;2.1548,2.5893,0;
Duplicates	CHEMBL5190911
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190911.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190911.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190911.sdf