CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108557_s0_p7 (9168)

Formula C₁₃H₂₃N₂O

MW 223.34

InChIKey CIIJPJHDTOIAHZ-XXMXWZBENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP -0.1367

PSA 24.75

MR 71.8177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.03519

PM7_Total_Energy_ev -2567.57034

PM7_Electronic_Energy_ev -17927.97537

PM7_Dipole_Debye 19.51143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.813

PM7_LUMO_Energy_ev -4.241

PM7_COSMO_Area_square_ang 280.79

PM7_COSMO_Volue_cubic_ang 311.93

PM7_Electron_Affinity_ev 4.241

PM7_Ionization_Energy_ev 11.813

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -8.027

PM7_Electronigativity_ev 8.027

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 8.50934086106709

OPENEYE_Name 3-[(2~{S})-1-acetylazepan-2-yl]prop-2-ynyl-dimethyl-ammonium

SMILES C(#CC[NH+](C)C)C1CCCCCN1C(=O)C

Canonical_SMILES C[NH+](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/p+1/fC13H23N2O/h14H/q+1

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/p+1/t13-/m0/s1

AuxInfo 1/1/N:10,11,12,4,5,6,2,7,1,13,8,3,9,15,14,16/E:(2,3)/F:m/E:m/rA:39cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s15;/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;5.4171,.7186,0;6.4245,1.7112,0;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;4.9171,.7222,0;5.9171,.7149,0;5.4134,.2186,0;6.4208,1.2112,0;6.4281,2.2112,0;6.9245,1.7075,0;4.4208,1.2259,0;4.4282,2.2259,0;5.4282,2.2185,0;

Duplicates CHEMBL108557_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108557_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108557_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108557_s0_p7.sdf

Formula	C₁₃H₂₃N₂O
MW	223.34
InChIKey	CIIJPJHDTOIAHZ-XXMXWZBENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	-0.1367
PSA	24.75
MR	71.8177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.03519
PM7_Total_Energy_ev	-2567.57034
PM7_Electronic_Energy_ev	-17927.97537
PM7_Dipole_Debye	19.51143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.813
PM7_LUMO_Energy_ev	-4.241
PM7_COSMO_Area_square_ang	280.79
PM7_COSMO_Volue_cubic_ang	311.93
PM7_Electron_Affinity_ev	4.241
PM7_Ionization_Energy_ev	11.813
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-8.027
PM7_Electronigativity_ev	8.027
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	8.50934086106709
OPENEYE_Name	3-[(2~{S})-1-acetylazepan-2-yl]prop-2-ynyl-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)C1CCCCCN1C(=O)C
Canonical_SMILES	C[NH+](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/p+1/fC13H23N2O/h14H/q+1
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/p+1/t13-/m0/s1
AuxInfo	1/1/N:10,11,12,4,5,6,2,7,1,13,8,3,9,15,14,16/E:(2,3)/F:m/E:m/rA:39cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s15;/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;5.4171,.7186,0;6.4245,1.7112,0;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;4.9171,.7222,0;5.9171,.7149,0;5.4134,.2186,0;6.4208,1.2112,0;6.4281,2.2112,0;6.9245,1.7075,0;4.4208,1.2259,0;4.4282,2.2259,0;5.4282,2.2185,0;
Duplicates	CHEMBL108557_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108557_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108557_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108557_s0_p7.sdf