CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191506_s0_p0 (2533838)

Formula C₁₇H₁₈N₂O

MW 266.34

InChIKey BIDBTSDAWASQET-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 4.0127

PSA 48.14

MR 81.9044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.12455

PM7_Total_Energy_ev -2998.16327

PM7_Electronic_Energy_ev -22227.29679

PM7_Dipole_Debye 2.80658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.013

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 283.63

PM7_COSMO_Volue_cubic_ang 319.57

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 8.013

PM7_Energy_Gap_ev 7.442

PM7_Global_Hardness_ev 3.721

PM7_Global_Softness_ev 0.26874496103198064

PM7_Chemical_Potential_ev -4.292

PM7_Electronigativity_ev 4.292

PM7_Back_Donation_Energy_ev -0.93025

PM7_Electrophilicity_ev 2.475310937919914

OPENEYE_Name (1~{S},13~{R})-6-methoxy-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

SMILES c1cc(cc2c1nc3c(c2N)C4CC=CC(C3)C4)OC

Canonical_SMILES COc1ccc2c(c1)c(N)c1c(n2)C[C@H]2C[C@@H]1CC=C2

InChI 1/C17H18N2O/c1-20-12-5-6-14-13(9-12)17(18)16-11-4-2-3-10(7-11)8-15(16)19-14/h2-3,5-6,9-11H,4,7-8H2,1H3,(H2,18,19)/f/h18H2

InChI_3D 1S/C17H18N2O/c1-20-12-5-6-14-13(9-12)17(18)16-11-4-2-3-10(7-11)8-15(16)19-14/h2-3,5-6,9-11H,4,7-8H2,1H3,(H2,18,19)/t10-,11+/m1/s1

AuxInfo 1/1/N:17,10,11,13,2,1,14,12,3,16,15,8,4,6,9,5,7,19,18,20/F:m/rA:38cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s4d5;s2d3;s5;;d10;s9;s10;;s5s13s14;s11s12s14;;s6d9;s7;s8s17;s1;s2;s3;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s19;s19;/rC:.5057,.8804,0;;1.5307,-.8746,0;2.0287,.0079,0;3.5434,.8938,0;1.5162,.8854,0;3.0463,.0116,0;.5124,-.8776,0;3.0308,1.7704,0;6.0798,1.7577,0;5.5667,2.6422,0;3.5359,2.6518,0;5.5667,.8788,0;5.0616,1.7653,0;4.5668,.8942,0;4.5564,2.6518,0;-.9842,-1.7495,0;2.0209,1.7647,0;3.5524,-.8509,0;.0158,-1.7456,0;.2542,1.3125,0;-.5,-.0018,0;1.7835,-1.306,0;6.5798,1.757,0;5.8183,3.0743,0;3.0657,2.8218,0;3.6222,3.1443,0;6.0351,.7039,0;5.474,.3875,0;5.4451,2.0861,0;5.4455,1.445,0;4.563,.3942,0;4.5588,3.1518,0;-.9862,-1.2495,0;-.9822,-2.2495,0;-1.4842,-1.7514,0;4.0524,-.8474,0;3.3055,-1.2856,0;

Duplicates CHEMBL5191506_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191506_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191506_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191506_s0_p0.sdf

Formula	C₁₇H₁₈N₂O
MW	266.34
InChIKey	BIDBTSDAWASQET-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	4.0127
PSA	48.14
MR	81.9044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.12455
PM7_Total_Energy_ev	-2998.16327
PM7_Electronic_Energy_ev	-22227.29679
PM7_Dipole_Debye	2.80658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.013
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	283.63
PM7_COSMO_Volue_cubic_ang	319.57
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	8.013
PM7_Energy_Gap_ev	7.442
PM7_Global_Hardness_ev	3.721
PM7_Global_Softness_ev	0.26874496103198064
PM7_Chemical_Potential_ev	-4.292
PM7_Electronigativity_ev	4.292
PM7_Back_Donation_Energy_ev	-0.93025
PM7_Electrophilicity_ev	2.475310937919914
OPENEYE_Name	(1~{S},13~{R})-6-methoxy-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILES	c1cc(cc2c1nc3c(c2N)C4CC=CC(C3)C4)OC
Canonical_SMILES	COc1ccc2c(c1)c(N)c1c(n2)C[C@H]2C[C@@H]1CC=C2
InChI	1/C17H18N2O/c1-20-12-5-6-14-13(9-12)17(18)16-11-4-2-3-10(7-11)8-15(16)19-14/h2-3,5-6,9-11H,4,7-8H2,1H3,(H2,18,19)/f/h18H2
InChI_3D	1S/C17H18N2O/c1-20-12-5-6-14-13(9-12)17(18)16-11-4-2-3-10(7-11)8-15(16)19-14/h2-3,5-6,9-11H,4,7-8H2,1H3,(H2,18,19)/t10-,11+/m1/s1
AuxInfo	1/1/N:17,10,11,13,2,1,14,12,3,16,15,8,4,6,9,5,7,19,18,20/F:m/rA:38cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1d4;s4d5;s2d3;s5;;d10;s9;s10;;s5s13s14;s11s12s14;;s6d9;s7;s8s17;s1;s2;s3;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s19;s19;/rC:.5057,.8804,0;;1.5307,-.8746,0;2.0287,.0079,0;3.5434,.8938,0;1.5162,.8854,0;3.0463,.0116,0;.5124,-.8776,0;3.0308,1.7704,0;6.0798,1.7577,0;5.5667,2.6422,0;3.5359,2.6518,0;5.5667,.8788,0;5.0616,1.7653,0;4.5668,.8942,0;4.5564,2.6518,0;-.9842,-1.7495,0;2.0209,1.7647,0;3.5524,-.8509,0;.0158,-1.7456,0;.2542,1.3125,0;-.5,-.0018,0;1.7835,-1.306,0;6.5798,1.757,0;5.8183,3.0743,0;3.0657,2.8218,0;3.6222,3.1443,0;6.0351,.7039,0;5.474,.3875,0;5.4451,2.0861,0;5.4455,1.445,0;4.563,.3942,0;4.5588,3.1518,0;-.9862,-1.2495,0;-.9822,-2.2495,0;-1.4842,-1.7514,0;4.0524,-.8474,0;3.3055,-1.2856,0;
Duplicates	CHEMBL5191506_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191506_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191506_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191506_s0_p0.sdf