CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104080_s0_p7 (4216)

Formula C₁₉H₂₈NO₂

MW 302.44

InChIKey RPANYBHEWYYJOE-QAKCVMMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 1.4175

PSA 41.74

MR 92.6525

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.28504

PM7_Total_Energy_ev -3480.95413

PM7_Electronic_Energy_ev -29000.82081

PM7_Dipole_Debye 10.2058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.398

PM7_LUMO_Energy_ev -3.458

PM7_COSMO_Area_square_ang 338.47

PM7_COSMO_Volue_cubic_ang 418.49

PM7_Electron_Affinity_ev 3.458

PM7_Ionization_Energy_ev 12.398

PM7_Energy_Gap_ev 8.94

PM7_Global_Hardness_ev 4.47

PM7_Global_Softness_ev 0.22371364653243847

PM7_Chemical_Potential_ev -7.928

PM7_Electronigativity_ev 7.928

PM7_Back_Donation_Energy_ev -1.1175

PM7_Electrophilicity_ev 7.030557494407159

OPENEYE_Name [(7~{S})-7-hydroxy-9-methyl-6-oxo-7-phenyl-dec-2-ynyl]-dimethyl-ammonium

SMILES C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(CC(C)C)O

Canonical_SMILES CC(C[C@](c1ccccc1)(C(=O)CCC#CC[NH+](C)C)O)C

InChI 1/C19H27NO2/c1-16(2)15-19(22,17-11-7-5-8-12-17)18(21)13-9-6-10-14-20(3)4/h5,7-8,11-12,16,22H,9,13-15H2,1-4H3/p+1/fC19H28NO2/h20H/q+1

InChI_3D 1S/C19H27NO2/c1-16(2)15-19(22,17-11-7-5-8-12-17)18(21)13-9-6-10-14-20(3)4/h5,7-8,11-12,16,22H,9,13-15H2,1-4H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:10,11,12,13,3,1,4,5,14,2,6,7,16,15,17,18,8,9,19,20,21,22/E:(1,2)(3,4)(7,8)(11,12)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;;s1;s2;s9s14;;s10s11s17;s8s9s17;s12s13s15;d9;s19;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s20;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;2,4.7604,0;3,3.7604,0;-4.866,8.4566,0;-4.5,9.8226,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;1,3.7604,0;2,3.7604,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5,4.7604,0;2.5,4.7604,0;2,5.2604,0;3,4.2604,0;3,3.2604,0;3.5,3.7604,0;-4.616,8.0235,0;-5.116,8.8896,0;-5.299,8.2066,0;-4.933,9.5726,0;-4.067,10.0726,0;-4.75,10.2556,0;-1.567,5.7425,0;-2.433,5.2425,0;-3.933,7.8405,0;-3.067,8.3405,0;-1.933,4.3764,0;-1.067,4.8764,0;1,3.2604,0;1,4.2604,0;2,3.2604,0;.433,5.0104,0;-3.567,9.2066,0;

Duplicates CHEMBL104080_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104080_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104080_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104080_s0_p7.sdf

Formula	C₁₉H₂₈NO₂
MW	302.44
InChIKey	RPANYBHEWYYJOE-QAKCVMMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	1.4175
PSA	41.74
MR	92.6525
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.28504
PM7_Total_Energy_ev	-3480.95413
PM7_Electronic_Energy_ev	-29000.82081
PM7_Dipole_Debye	10.2058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.398
PM7_LUMO_Energy_ev	-3.458
PM7_COSMO_Area_square_ang	338.47
PM7_COSMO_Volue_cubic_ang	418.49
PM7_Electron_Affinity_ev	3.458
PM7_Ionization_Energy_ev	12.398
PM7_Energy_Gap_ev	8.94
PM7_Global_Hardness_ev	4.47
PM7_Global_Softness_ev	0.22371364653243847
PM7_Chemical_Potential_ev	-7.928
PM7_Electronigativity_ev	7.928
PM7_Back_Donation_Energy_ev	-1.1175
PM7_Electrophilicity_ev	7.030557494407159
OPENEYE_Name	[(7~{S})-7-hydroxy-9-methyl-6-oxo-7-phenyl-dec-2-ynyl]-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(CC(C)C)O
Canonical_SMILES	CC(C[C@](c1ccccc1)(C(=O)CCC#CC[NH+](C)C)O)C
InChI	1/C19H27NO2/c1-16(2)15-19(22,17-11-7-5-8-12-17)18(21)13-9-6-10-14-20(3)4/h5,7-8,11-12,16,22H,9,13-15H2,1-4H3/p+1/fC19H28NO2/h20H/q+1
InChI_3D	1S/C19H27NO2/c1-16(2)15-19(22,17-11-7-5-8-12-17)18(21)13-9-6-10-14-20(3)4/h5,7-8,11-12,16,22H,9,13-15H2,1-4H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:10,11,12,13,3,1,4,5,14,2,6,7,16,15,17,18,8,9,19,20,21,22/E:(1,2)(3,4)(7,8)(11,12)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;;s1;s2;s9s14;;s10s11s17;s8s9s17;s12s13s15;d9;s19;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s20;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;2,4.7604,0;3,3.7604,0;-4.866,8.4566,0;-4.5,9.8226,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;1,3.7604,0;2,3.7604,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5,4.7604,0;2.5,4.7604,0;2,5.2604,0;3,4.2604,0;3,3.2604,0;3.5,3.7604,0;-4.616,8.0235,0;-5.116,8.8896,0;-5.299,8.2066,0;-4.933,9.5726,0;-4.067,10.0726,0;-4.75,10.2556,0;-1.567,5.7425,0;-2.433,5.2425,0;-3.933,7.8405,0;-3.067,8.3405,0;-1.933,4.3764,0;-1.067,4.8764,0;1,3.2604,0;1,4.2604,0;2,3.2604,0;.433,5.0104,0;-3.567,9.2066,0;
Duplicates	CHEMBL104080_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104080_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104080_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104080_s0_p7.sdf