CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101814_p7 (1949)

Formula C₁₉H₃₂NO₃

MW 322.47

InChIKey RYYJCPQBMBOQBN-FFHZFDGWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 2.1277

PSA 85.17

MR 95.9992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.6774

PM7_Total_Energy_ev -3832.10909

PM7_Electronic_Energy_ev -28657.19424

PM7_Dipole_Debye 29.40348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.975

PM7_LUMO_Energy_ev -3.789

PM7_COSMO_Area_square_ang 398.61

PM7_COSMO_Volue_cubic_ang 440.36

PM7_Electron_Affinity_ev 3.789

PM7_Ionization_Energy_ev 11.975

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -7.882

PM7_Electronigativity_ev 7.882

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 7.589289518690447

OPENEYE_Name [1,1-bis(hydroxymethyl)-3-(4-octanoylphenyl)propyl]ammonium

SMILES c1cc(ccc1C(=O)CCCCCCC)CCC(CO)(CO)[NH3+]

Canonical_SMILES CCCCCCCC(=O)c1ccc(cc1)CCC(CO)(CO)[NH3+]

InChI 1/C19H31NO3/c1-2-3-4-5-6-7-18(23)17-10-8-16(9-11-17)12-13-19(20,14-21)15-22/h8-11,21-22H,2-7,12-15,20H2,1H3/p+1/fC19H32NO3/h20H/q+1

InChI_3D 1S/C19H31NO3/c1-2-3-4-5-6-7-18(23)17-10-8-16(9-11-17)12-13-19(20,14-21)15-22/h8-11,21-22H,2-7,12-15,20H2,1H3/p+1

AuxInfo 1/1/N:8,11,14,16,15,13,10,3,4,1,2,9,12,17,18,6,5,7,19,20,22,23,21/E:(8,9)(10,11)(14,15)(21,22)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;s7;s8;s9;s10;s11;s13;s14s15;;;s12s17s18;s19;d7;s17;s18;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s22;s23;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;6.0622,-4.5,0;0,3.0104,0;.866,-1.5,0;5.1962,-4,0;0,4.0104,0;1.7321,-2,0;4.3301,-3.5,0;2.5981,-2.5,0;3.4641,-3,0;-1,5.0104,0;1,5.0104,0;0,5.0104,0;0,6.0104,0;-.866,-1.5,0;-2,5.0104,0;2,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8122,-4.933,0;6.3122,-4.067,0;6.4952,-4.75,0;-.5,3.0104,0;.5,3.0104,0;.616,-1.933,0;1.116,-1.067,0;4.9462,-4.433,0;5.4462,-3.567,0;-.5,4.0104,0;.5,4.0104,0;1.9821,-1.567,0;1.4821,-2.433,0;4.0801,-3.933,0;4.5801,-3.067,0;2.8481,-2.067,0;2.3481,-2.933,0;3.2141,-3.433,0;3.7141,-2.567,0;-1,4.5104,0;-1,5.5104,0;1,5.5104,0;1,4.5104,0;-.5,6.0104,0;.5,6.0104,0;-2.25,4.5774,0;2.25,5.4434,0;0,6.5104,0;

Duplicates CHEMBL101814_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101814_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101814_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101814_p7.sdf

Formula	C₁₉H₃₂NO₃
MW	322.47
InChIKey	RYYJCPQBMBOQBN-FFHZFDGWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	2.1277
PSA	85.17
MR	95.9992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.6774
PM7_Total_Energy_ev	-3832.10909
PM7_Electronic_Energy_ev	-28657.19424
PM7_Dipole_Debye	29.40348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.975
PM7_LUMO_Energy_ev	-3.789
PM7_COSMO_Area_square_ang	398.61
PM7_COSMO_Volue_cubic_ang	440.36
PM7_Electron_Affinity_ev	3.789
PM7_Ionization_Energy_ev	11.975
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-7.882
PM7_Electronigativity_ev	7.882
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	7.589289518690447
OPENEYE_Name	[1,1-bis(hydroxymethyl)-3-(4-octanoylphenyl)propyl]ammonium
SMILES	c1cc(ccc1C(=O)CCCCCCC)CCC(CO)(CO)[NH3+]
Canonical_SMILES	CCCCCCCC(=O)c1ccc(cc1)CCC(CO)(CO)[NH3+]
InChI	1/C19H31NO3/c1-2-3-4-5-6-7-18(23)17-10-8-16(9-11-17)12-13-19(20,14-21)15-22/h8-11,21-22H,2-7,12-15,20H2,1H3/p+1/fC19H32NO3/h20H/q+1
InChI_3D	1S/C19H31NO3/c1-2-3-4-5-6-7-18(23)17-10-8-16(9-11-17)12-13-19(20,14-21)15-22/h8-11,21-22H,2-7,12-15,20H2,1H3/p+1
AuxInfo	1/1/N:8,11,14,16,15,13,10,3,4,1,2,9,12,17,18,6,5,7,19,20,22,23,21/E:(8,9)(10,11)(14,15)(21,22)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6;s7;s8;s9;s10;s11;s13;s14s15;;;s12s17s18;s19;d7;s17;s18;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s22;s23;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;6.0622,-4.5,0;0,3.0104,0;.866,-1.5,0;5.1962,-4,0;0,4.0104,0;1.7321,-2,0;4.3301,-3.5,0;2.5981,-2.5,0;3.4641,-3,0;-1,5.0104,0;1,5.0104,0;0,5.0104,0;0,6.0104,0;-.866,-1.5,0;-2,5.0104,0;2,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8122,-4.933,0;6.3122,-4.067,0;6.4952,-4.75,0;-.5,3.0104,0;.5,3.0104,0;.616,-1.933,0;1.116,-1.067,0;4.9462,-4.433,0;5.4462,-3.567,0;-.5,4.0104,0;.5,4.0104,0;1.9821,-1.567,0;1.4821,-2.433,0;4.0801,-3.933,0;4.5801,-3.067,0;2.8481,-2.067,0;2.3481,-2.933,0;3.2141,-3.433,0;3.7141,-2.567,0;-1,4.5104,0;-1,5.5104,0;1,5.5104,0;1,4.5104,0;-.5,6.0104,0;.5,6.0104,0;-2.25,4.5774,0;2.25,5.4434,0;0,6.5104,0;
Duplicates	CHEMBL101814_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101814_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101814_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101814_p7.sdf