CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100888_s0_p7 (931)

Formula C₁₉H₃₄NO₃

MW 324.48

InChIKey UJWZZRMCHWJDLW-OIVMURJVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 2.3238

PSA 77.33

MR 97.1037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.12279

PM7_Total_Energy_ev -3859.1787

PM7_Electronic_Energy_ev -29290.37298

PM7_Dipole_Debye 22.89603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.275

PM7_LUMO_Energy_ev -3.49

PM7_COSMO_Area_square_ang 406.49

PM7_COSMO_Volue_cubic_ang 444.44

PM7_Electron_Affinity_ev 3.49

PM7_Ionization_Energy_ev 11.275

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -7.3825

PM7_Electronigativity_ev 7.3825

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 7.000810051380861

OPENEYE_Name [(1~{R})-1-[2-(4-heptoxyphenyl)ethyl]-3-hydroxy-1-(hydroxymethyl)propyl]ammonium

SMILES c1cc(ccc1CCC(CCO)(CO)[NH3+])OCCCCCCC

Canonical_SMILES CCCCCCCOc1ccc(cc1)CC[C@@](CCO)(CO)[NH3+]

InChI 1/C19H33NO3/c1-2-3-4-5-6-15-23-18-9-7-17(8-10-18)11-12-19(20,16-22)13-14-21/h7-10,21-22H,2-6,11-16,20H2,1H3/p+1/fC19H34NO3/h20H/q+1

InChI_3D 1S/C19H33NO3/c1-2-3-4-5-6-15-23-18-9-7-17(8-10-18)11-12-19(20,16-22)13-14-21/h7-10,21-22H,2-6,11-16,20H2,1H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:7,9,11,12,13,14,1,2,3,4,8,10,15,17,16,18,5,6,19,20,21,22,23/E:(7,8)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s11;s12;s13;;s14;s15;;s10s15s18;s19;s17;s18;s6s16;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;6.0622,6.5104,0;0,-1,0;5.1962,6.0104,0;0,-2,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;-1,-3,0;.866,3.5104,0;-2,-3,0;1,-3,0;0,-3,0;0,-4,0;-3,-3,0;2,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3122,6.0774,0;5.8122,6.9434,0;6.4952,6.7604,0;-.5,-1,0;.5,-1,0;4.9462,6.4434,0;5.4462,5.5774,0;-.5,-2,0;.5,-2,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;-1,-3.5,0;-1,-2.5,0;.616,3.9434,0;1.116,3.0774,0;-2,-2.5,0;-2,-3.5,0;1,-3.5,0;1,-2.5,0;-.5,-4,0;.5,-4,0;-3.25,-2.567,0;2.25,-3.433,0;0,-4.5,0;

Duplicates CHEMBL100888_s0_p7;CHEMBL542681_m2_p7;CHEMBL554884_m2_p7;CHEMBL1191566_p7;CHEMBL1195576_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100888_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100888_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100888_s0_p7.sdf

Formula	C₁₉H₃₄NO₃
MW	324.48
InChIKey	UJWZZRMCHWJDLW-OIVMURJVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	2.3238
PSA	77.33
MR	97.1037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.12279
PM7_Total_Energy_ev	-3859.1787
PM7_Electronic_Energy_ev	-29290.37298
PM7_Dipole_Debye	22.89603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.275
PM7_LUMO_Energy_ev	-3.49
PM7_COSMO_Area_square_ang	406.49
PM7_COSMO_Volue_cubic_ang	444.44
PM7_Electron_Affinity_ev	3.49
PM7_Ionization_Energy_ev	11.275
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-7.3825
PM7_Electronigativity_ev	7.3825
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	7.000810051380861
OPENEYE_Name	[(1~{R})-1-[2-(4-heptoxyphenyl)ethyl]-3-hydroxy-1-(hydroxymethyl)propyl]ammonium
SMILES	c1cc(ccc1CCC(CCO)(CO)[NH3+])OCCCCCCC
Canonical_SMILES	CCCCCCCOc1ccc(cc1)CC[C@@](CCO)(CO)[NH3+]
InChI	1/C19H33NO3/c1-2-3-4-5-6-15-23-18-9-7-17(8-10-18)11-12-19(20,16-22)13-14-21/h7-10,21-22H,2-6,11-16,20H2,1H3/p+1/fC19H34NO3/h20H/q+1
InChI_3D	1S/C19H33NO3/c1-2-3-4-5-6-15-23-18-9-7-17(8-10-18)11-12-19(20,16-22)13-14-21/h7-10,21-22H,2-6,11-16,20H2,1H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:7,9,11,12,13,14,1,2,3,4,8,10,15,17,16,18,5,6,19,20,21,22,23/E:(7,8)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s11;s12;s13;;s14;s15;;s10s15s18;s19;s17;s18;s6s16;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;6.0622,6.5104,0;0,-1,0;5.1962,6.0104,0;0,-2,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;-1,-3,0;.866,3.5104,0;-2,-3,0;1,-3,0;0,-3,0;0,-4,0;-3,-3,0;2,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3122,6.0774,0;5.8122,6.9434,0;6.4952,6.7604,0;-.5,-1,0;.5,-1,0;4.9462,6.4434,0;5.4462,5.5774,0;-.5,-2,0;.5,-2,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;-1,-3.5,0;-1,-2.5,0;.616,3.9434,0;1.116,3.0774,0;-2,-2.5,0;-2,-3.5,0;1,-3.5,0;1,-2.5,0;-.5,-4,0;.5,-4,0;-3.25,-2.567,0;2.25,-3.433,0;0,-4.5,0;
Duplicates	CHEMBL100888_s0_p7;CHEMBL542681_m2_p7;CHEMBL554884_m2_p7;CHEMBL1191566_p7;CHEMBL1195576_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100888_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100888_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100888_s0_p7.sdf