CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108557_s0_p0 (9167)

Formula C₁₃H₂₂N₂O

MW 222.33

InChIKey CIIJPJHDTOIAHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 1.2804

PSA 23.55

MR 70.56

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.57546

PM7_Total_Energy_ev -2560.55898

PM7_Electronic_Energy_ev -17638.97481

PM7_Dipole_Debye 4.18798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev 1.134

PM7_COSMO_Area_square_ang 277.54

PM7_COSMO_Volue_cubic_ang 307.94

PM7_Electron_Affinity_ev -1.134

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 10.141

PM7_Global_Hardness_ev 5.0705

PM7_Global_Softness_ev 0.1972192091509713

PM7_Chemical_Potential_ev -3.9365

PM7_Electronigativity_ev 3.9365

PM7_Back_Donation_Energy_ev -1.267625

PM7_Electrophilicity_ev 1.5280576126614733

OPENEYE_Name 1-[(2~{S})-2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone

SMILES C(#CCN(C)C)C1CCCCCN1C(=O)C

Canonical_SMILES CN(CC#C[C@@H]1CCCCCN1C(=O)C)C

InChI 1/C13H22N2O/c1-12(16)15-11-6-4-5-8-13(15)9-7-10-14(2)3/h13H,4-6,8,10-11H2,1-3H3

InChI_3D 1S/C13H22N2O/c1-12(16)15-11-6-4-5-8-13(15)9-7-10-14(2)3/h13H,4-6,8,10-11H2,1-3H3/t13-/m0/s1

AuxInfo 1/0/N:10,11,12,4,5,6,2,7,1,13,8,3,9,15,14,16/E:(2,3)/rA:38cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;s6;s1s7;s3;;;s2;s3s8s9;s11s12s13;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:2.4246,1.7406,0;3.4245,1.7333,0;.5335,3.1939,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.3266,3.704,0;5.9181,.8489,0;5.9309,2.5809,0;4.4245,1.7259,0;.5218,2.194,0;5.4245,1.7185,0;1.4053,3.6838,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;-.0715,4.1341,0;-.5817,3.274,0;-.7567,3.9591,0;6.3529,1.0957,0;5.4833,.602,0;6.1649,.414,0;6.362,2.3277,0;5.4997,2.834,0;6.184,3.012,0;4.4282,2.2259,0;4.4208,1.2259,0;

Duplicates CHEMBL108557_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108557_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108557_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108557_s0_p0.sdf

Formula	C₁₃H₂₂N₂O
MW	222.33
InChIKey	CIIJPJHDTOIAHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	1.2804
PSA	23.55
MR	70.56
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.57546
PM7_Total_Energy_ev	-2560.55898
PM7_Electronic_Energy_ev	-17638.97481
PM7_Dipole_Debye	4.18798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	1.134
PM7_COSMO_Area_square_ang	277.54
PM7_COSMO_Volue_cubic_ang	307.94
PM7_Electron_Affinity_ev	-1.134
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	10.141
PM7_Global_Hardness_ev	5.0705
PM7_Global_Softness_ev	0.1972192091509713
PM7_Chemical_Potential_ev	-3.9365
PM7_Electronigativity_ev	3.9365
PM7_Back_Donation_Energy_ev	-1.267625
PM7_Electrophilicity_ev	1.5280576126614733
OPENEYE_Name	1-[(2~{S})-2-[3-(dimethylamino)prop-1-ynyl]azepan-1-yl]ethanone
SMILES	C(#CCN(C)C)C1CCCCCN1C(=O)C
Canonical_SMILES	CN(CC#C[C@@H]1CCCCCN1C(=O)C)C
InChI	1/C13H22N2O/c1-12(16)15-11-6-4-5-8-13(15)9-7-10-14(2)3/h13H,4-6,8,10-11H2,1-3H3
InChI_3D	1S/C13H22N2O/c1-12(16)15-11-6-4-5-8-13(15)9-7-10-14(2)3/h13H,4-6,8,10-11H2,1-3H3/t13-/m0/s1
AuxInfo	1/0/N:10,11,12,4,5,6,2,7,1,13,8,3,9,15,14,16/E:(2,3)/rA:38cCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s5;s6;s1s7;s3;;;s2;s3s8s9;s11s12s13;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:2.4246,1.7406,0;3.4245,1.7333,0;.5335,3.1939,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-.3266,3.704,0;5.9181,.8489,0;5.9309,2.5809,0;4.4245,1.7259,0;.5218,2.194,0;5.4245,1.7185,0;1.4053,3.6838,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;-.0715,4.1341,0;-.5817,3.274,0;-.7567,3.9591,0;6.3529,1.0957,0;5.4833,.602,0;6.1649,.414,0;6.362,2.3277,0;5.4997,2.834,0;6.184,3.012,0;4.4282,2.2259,0;4.4208,1.2259,0;
Duplicates	CHEMBL108557_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108557_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108557_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108557_s0_p0.sdf