CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189077_p7 (2531109)

Formula C₁₉H₃₃N₂O

MW 305.48

InChIKey IBNTYEPEBCIFHD-KUQMBKJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 3.4874

PSA 56.74

MR 96.0588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.50858

PM7_Total_Energy_ev -3441.91096

PM7_Electronic_Energy_ev -28174.36323

PM7_Dipole_Debye 21.21321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.628

PM7_LUMO_Energy_ev -3.844

PM7_COSMO_Area_square_ang 373.34

PM7_COSMO_Volue_cubic_ang 440.41

PM7_Electron_Affinity_ev 3.844

PM7_Ionization_Energy_ev 12.628

PM7_Energy_Gap_ev 8.784

PM7_Global_Hardness_ev 4.392

PM7_Global_Softness_ev 0.22768670309653916

PM7_Chemical_Potential_ev -8.236

PM7_Electronigativity_ev 8.236

PM7_Back_Donation_Energy_ev -1.098

PM7_Electrophilicity_ev 7.722187613843351

OPENEYE_Name [(1~{S})-1-benzyl-2-(decylamino)-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCCCCCCCCCC)[NH3+]

Canonical_SMILES CCCCCCCCCCNC(=O)[C@H](Cc1ccccc1)[NH3+]

InChI 1/C19H32N2O/c1-2-3-4-5-6-7-8-12-15-21-19(22)18(20)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16,20H2,1H3,(H,21,22)/p+1/fC19H33N2O/h20-21H/q+1

InChI_3D 1S/C19H32N2O/c1-2-3-4-5-6-7-8-12-15-21-19(22)18(20)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16,20H2,1H3,(H,21,22)/p+1/t18-/m0/s1

AuxInfo 1/1/N:8,10,11,12,13,14,15,16,1,2,3,17,4,5,18,9,6,19,7,20,21,22/E:(10,11)(13,14)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s7s9;s19;s7s18;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;-11.5,4.8764,0;0,3.0104,0;-10.5,4.8764,0;-9.5,4.8764,0;-8.5,4.8764,0;-7.5,4.8764,0;-6.5,4.8764,0;-5.5,4.8764,0;-4.5,4.8764,0;-3.5,4.8764,0;-2.5,4.8764,0;0,4.0104,0;0,5.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-11.5,5.3764,0;-11.5,4.3764,0;-12,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-10.5,4.3764,0;-10.5,5.3764,0;-9.5,4.3764,0;-9.5,5.3764,0;-8.5,4.3764,0;-8.5,5.3764,0;-7.5,4.3764,0;-7.5,5.3764,0;-6.5,4.3764,0;-6.5,5.3764,0;-5.5,4.3764,0;-5.5,5.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-3.5,4.3764,0;-3.5,5.3764,0;-2.5,4.3764,0;-2.5,5.3764,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-1.25,5.3094,0;0,5.5104,0;

Duplicates CHEMBL5189077_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189077_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189077_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189077_p7.sdf

Formula	C₁₉H₃₃N₂O
MW	305.48
InChIKey	IBNTYEPEBCIFHD-KUQMBKJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	3.4874
PSA	56.74
MR	96.0588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.50858
PM7_Total_Energy_ev	-3441.91096
PM7_Electronic_Energy_ev	-28174.36323
PM7_Dipole_Debye	21.21321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.628
PM7_LUMO_Energy_ev	-3.844
PM7_COSMO_Area_square_ang	373.34
PM7_COSMO_Volue_cubic_ang	440.41
PM7_Electron_Affinity_ev	3.844
PM7_Ionization_Energy_ev	12.628
PM7_Energy_Gap_ev	8.784
PM7_Global_Hardness_ev	4.392
PM7_Global_Softness_ev	0.22768670309653916
PM7_Chemical_Potential_ev	-8.236
PM7_Electronigativity_ev	8.236
PM7_Back_Donation_Energy_ev	-1.098
PM7_Electrophilicity_ev	7.722187613843351
OPENEYE_Name	[(1~{S})-1-benzyl-2-(decylamino)-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCCCCCCCCCC)[NH3+]
Canonical_SMILES	CCCCCCCCCCNC(=O)[C@H](Cc1ccccc1)[NH3+]
InChI	1/C19H32N2O/c1-2-3-4-5-6-7-8-12-15-21-19(22)18(20)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16,20H2,1H3,(H,21,22)/p+1/fC19H33N2O/h20-21H/q+1
InChI_3D	1S/C19H32N2O/c1-2-3-4-5-6-7-8-12-15-21-19(22)18(20)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16,20H2,1H3,(H,21,22)/p+1/t18-/m0/s1
AuxInfo	1/1/N:8,10,11,12,13,14,15,16,1,2,3,17,4,5,18,9,6,19,7,20,21,22/E:(10,11)(13,14)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s7s9;s19;s7s18;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;-11.5,4.8764,0;0,3.0104,0;-10.5,4.8764,0;-9.5,4.8764,0;-8.5,4.8764,0;-7.5,4.8764,0;-6.5,4.8764,0;-5.5,4.8764,0;-4.5,4.8764,0;-3.5,4.8764,0;-2.5,4.8764,0;0,4.0104,0;0,5.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-11.5,5.3764,0;-11.5,4.3764,0;-12,4.8764,0;.5,3.0104,0;-.5,3.0104,0;-10.5,4.3764,0;-10.5,5.3764,0;-9.5,4.3764,0;-9.5,5.3764,0;-8.5,4.3764,0;-8.5,5.3764,0;-7.5,4.3764,0;-7.5,5.3764,0;-6.5,4.3764,0;-6.5,5.3764,0;-5.5,4.3764,0;-5.5,5.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-3.5,4.3764,0;-3.5,5.3764,0;-2.5,4.3764,0;-2.5,5.3764,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-1.25,5.3094,0;0,5.5104,0;
Duplicates	CHEMBL5189077_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189077_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189077_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189077_p7.sdf