CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104849_s0_p7 (5049)

Formula C₁₉H₂₆NO₂

MW 300.42

InChIKey RIMALCCAIWDBDE-YUYFKFMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 1.6103

PSA 53.91

MR 90.4442

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.71351

PM7_Total_Energy_ev -3453.3272

PM7_Electronic_Energy_ev -28432.54624

PM7_Dipole_Debye 13.76136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.346

PM7_LUMO_Energy_ev -3.724

PM7_COSMO_Area_square_ang 322.7

PM7_COSMO_Volue_cubic_ang 406.26

PM7_Electron_Affinity_ev 3.724

PM7_Ionization_Energy_ev 12.346

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -8.035

PM7_Electronigativity_ev 8.035

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 7.487963929482719

OPENEYE_Name [(7~{R})-7-cyclobutyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-ethyl-ammonium

SMILES C(#CC[NH2+]CC)CCC(=O)C(c1ccccc1)(C2CCC2)O

Canonical_SMILES CC[NH2+]CC#CCCC(=O)[C@](c1ccccc1)(C1CCC1)O

InChI 1/C19H25NO2/c1-2-20-15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,20,22H,2,7,9,12-15H2,1H3/p+1/fC19H26NO2/h20H/q+1

InChI_3D 1S/C19H25NO2/c1-2-20-15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,20,22H,2,7,9,12-15H2,1H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:14,18,3,1,4,5,15,2,10,6,7,11,12,17,16,8,13,9,19,20,21,22/E:(5,6)(10,11)(12,13)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11s12;;s1;s2;s9s15;s14;s8s9s13;s16s18;d9;s19;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;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;-1,6.5104,0;-1,5.5104,0;0,6.5104,0;0,5.5104,0;5,10.6886,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.5,9.8226,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,7.0104,0;-1.5,6.5104,0;-1.5,5.5104,0;-1,5.0104,0;.5,6.5104,0;0,7.0104,0;.5,5.5104,0;5.433,10.4386,0;4.567,10.9386,0;5.25,11.1216,0;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;4.067,10.0726,0;4.933,9.5726,0;4.433,8.7066,0;-1.25,3.3274,0;3.567,9.2066,0;

Duplicates CHEMBL104849_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104849_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104849_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104849_s0_p7.sdf

Formula	C₁₉H₂₆NO₂
MW	300.42
InChIKey	RIMALCCAIWDBDE-YUYFKFMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	1.6103
PSA	53.91
MR	90.4442
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.71351
PM7_Total_Energy_ev	-3453.3272
PM7_Electronic_Energy_ev	-28432.54624
PM7_Dipole_Debye	13.76136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.346
PM7_LUMO_Energy_ev	-3.724
PM7_COSMO_Area_square_ang	322.7
PM7_COSMO_Volue_cubic_ang	406.26
PM7_Electron_Affinity_ev	3.724
PM7_Ionization_Energy_ev	12.346
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-8.035
PM7_Electronigativity_ev	8.035
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	7.487963929482719
OPENEYE_Name	[(7~{R})-7-cyclobutyl-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-ethyl-ammonium
SMILES	C(#CC[NH2+]CC)CCC(=O)C(c1ccccc1)(C2CCC2)O
Canonical_SMILES	CC[NH2+]CC#CCCC(=O)[C@](c1ccccc1)(C1CCC1)O
InChI	1/C19H25NO2/c1-2-20-15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,20,22H,2,7,9,12-15H2,1H3/p+1/fC19H26NO2/h20H/q+1
InChI_3D	1S/C19H25NO2/c1-2-20-15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,20,22H,2,7,9,12-15H2,1H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:14,18,3,1,4,5,15,2,10,6,7,11,12,17,16,8,13,9,19,20,21,22/E:(5,6)(10,11)(12,13)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11s12;;s1;s2;s9s15;s14;s8s9s13;s16s18;d9;s19;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;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;-1,6.5104,0;-1,5.5104,0;0,6.5104,0;0,5.5104,0;5,10.6886,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;4.5,9.8226,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,7.0104,0;-1.5,6.5104,0;-1.5,5.5104,0;-1,5.0104,0;.5,6.5104,0;0,7.0104,0;.5,5.5104,0;5.433,10.4386,0;4.567,10.9386,0;5.25,11.1216,0;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;4.067,10.0726,0;4.933,9.5726,0;4.433,8.7066,0;-1.25,3.3274,0;3.567,9.2066,0;
Duplicates	CHEMBL104849_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104849_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104849_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104849_s0_p7.sdf