CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100953_p7 (1005)

Formula C₁₉H₃₄NO₂

MW 308.48

InChIKey KGIMHJCITNZUIU-PQQNREFGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 2.4875

PSA 68.1

MR 95.5777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.45195

PM7_Total_Energy_ev -3564.19399

PM7_Electronic_Energy_ev -27081.10647

PM7_Dipole_Debye 26.97773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.065

PM7_LUMO_Energy_ev -3.7

PM7_COSMO_Area_square_ang 399.13

PM7_COSMO_Volue_cubic_ang 432.78

PM7_Electron_Affinity_ev 3.7

PM7_Ionization_Energy_ev 11.065

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -7.3825

PM7_Electronigativity_ev 7.3825

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 7.400041581805838

OPENEYE_Name [5-(4-hexylphenyl)-1,1-bis(hydroxymethyl)pentyl]ammonium

SMILES c1cc(ccc1CCCCCC)CCCCC(CO)(CO)[NH3+]

Canonical_SMILES CCCCCCc1ccc(cc1)CCCCC(CO)(CO)[NH3+]

InChI 1/C19H33NO2/c1-2-3-4-5-8-17-10-12-18(13-11-17)9-6-7-14-19(20,15-21)16-22/h10-13,21-22H,2-9,14-16,20H2,1H3/p+1/fC19H34NO2/h20H/q+1

InChI_3D 1S/C19H33NO2/c1-2-3-4-5-8-17-10-12-18(13-11-17)9-6-7-14-19(20,15-21)16-22/h10-13,21-22H,2-9,14-16,20H2,1H3/p+1

AuxInfo 1/1/N:7,10,13,14,11,12,15,8,9,1,2,3,4,16,17,18,5,6,19,20,21,22/E:(10,11)(12,13)(15,16)(21,22)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s8;s9;s10;s11s13;s12;s15;;;s16s17s18;s19;s17;s18;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s22;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-5,-1.75,0;0,-1.75,0;0,3.0104,0;-4,-1.75,0;-1,-1.75,0;0,4.0104,0;-3,-1.75,0;-2,-1.75,0;0,5.0104,0;0,6.0104,0;1,7.0104,0;0,8.0104,0;0,7.0104,0;-1,7.0104,0;2,7.0104,0;0,9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5,-2.25,0;-5,-1.25,0;-5.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-.5,3.0104,0;.5,3.0104,0;-4,-1.25,0;-4,-2.25,0;-1,-2.25,0;-1,-1.25,0;-.5,4.0104,0;.5,4.0104,0;-3,-1.25,0;-3,-2.25,0;-2,-2.25,0;-2,-1.25,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;1,6.5104,0;1,7.5104,0;.5,8.0104,0;-.5,8.0104,0;-1,7.5104,0;-1,6.5104,0;2.25,6.5774,0;.433,9.2604,0;-1.5,7.0104,0;

Duplicates CHEMBL100953_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100953_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100953_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100953_p7.sdf

Formula	C₁₉H₃₄NO₂
MW	308.48
InChIKey	KGIMHJCITNZUIU-PQQNREFGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	2.4875
PSA	68.1
MR	95.5777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.45195
PM7_Total_Energy_ev	-3564.19399
PM7_Electronic_Energy_ev	-27081.10647
PM7_Dipole_Debye	26.97773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.065
PM7_LUMO_Energy_ev	-3.7
PM7_COSMO_Area_square_ang	399.13
PM7_COSMO_Volue_cubic_ang	432.78
PM7_Electron_Affinity_ev	3.7
PM7_Ionization_Energy_ev	11.065
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-7.3825
PM7_Electronigativity_ev	7.3825
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	7.400041581805838
OPENEYE_Name	[5-(4-hexylphenyl)-1,1-bis(hydroxymethyl)pentyl]ammonium
SMILES	c1cc(ccc1CCCCCC)CCCCC(CO)(CO)[NH3+]
Canonical_SMILES	CCCCCCc1ccc(cc1)CCCCC(CO)(CO)[NH3+]
InChI	1/C19H33NO2/c1-2-3-4-5-8-17-10-12-18(13-11-17)9-6-7-14-19(20,15-21)16-22/h10-13,21-22H,2-9,14-16,20H2,1H3/p+1/fC19H34NO2/h20H/q+1
InChI_3D	1S/C19H33NO2/c1-2-3-4-5-8-17-10-12-18(13-11-17)9-6-7-14-19(20,15-21)16-22/h10-13,21-22H,2-9,14-16,20H2,1H3/p+1
AuxInfo	1/1/N:7,10,13,14,11,12,15,8,9,1,2,3,4,16,17,18,5,6,19,20,21,22/E:(10,11)(12,13)(15,16)(21,22)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s6;s7;s8;s9;s10;s11s13;s12;s15;;;s16s17s18;s19;s17;s18;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s22;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-5,-1.75,0;0,-1.75,0;0,3.0104,0;-4,-1.75,0;-1,-1.75,0;0,4.0104,0;-3,-1.75,0;-2,-1.75,0;0,5.0104,0;0,6.0104,0;1,7.0104,0;0,8.0104,0;0,7.0104,0;-1,7.0104,0;2,7.0104,0;0,9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5,-2.25,0;-5,-1.25,0;-5.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-.5,3.0104,0;.5,3.0104,0;-4,-1.25,0;-4,-2.25,0;-1,-2.25,0;-1,-1.25,0;-.5,4.0104,0;.5,4.0104,0;-3,-1.25,0;-3,-2.25,0;-2,-2.25,0;-2,-1.25,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;1,6.5104,0;1,7.5104,0;.5,8.0104,0;-.5,8.0104,0;-1,7.5104,0;-1,6.5104,0;2.25,6.5774,0;.433,9.2604,0;-1.5,7.0104,0;
Duplicates	CHEMBL100953_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100953_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100953_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100953_p7.sdf