CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182574_s0_p7 (97626)

Formula C₁₈H₃₂NO₃

MW 310.46

InChIKey HNHHAOUUFVYDEW-PKXQTKLVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 2.5757

PSA 66.3

MR 93.2142

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.56715

PM7_Total_Energy_ev -3709.22438

PM7_Electronic_Energy_ev -27769.42681

PM7_Dipole_Debye 6.20935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.271

PM7_LUMO_Energy_ev -3.633

PM7_COSMO_Area_square_ang 391.86

PM7_COSMO_Volue_cubic_ang 422.84

PM7_Electron_Affinity_ev 3.633

PM7_Ionization_Energy_ev 11.271

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -7.452

PM7_Electronigativity_ev 7.452

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 7.270529457973291

OPENEYE_Name [(1~{R})-1-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)propyl]-octyl-ammonium

SMILES c1cc(c(cc1CCC([NH2+]CCCCCCCC)O)OC)O

Canonical_SMILES CCCCCCCC[NH2+][C@@H](CCc1ccc(c(c1)OC)O)O

InChI 1/C18H31NO3/c1-3-4-5-6-7-8-13-19-18(21)12-10-15-9-11-16(20)17(14-15)22-2/h9,11,14,18-21H,3-8,10,12-13H2,1-2H3/p+1/fC18H32NO3/h19H/q+1

InChI_3D 1S/C18H31NO3/c1-3-4-5-6-7-8-13-19-18(21)12-10-15-9-11-16(20)17(14-15)22-2/h9,11,14,18-21H,3-8,10,12-13H2,1-2H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:7,8,10,12,13,14,15,16,1,9,2,11,17,3,4,5,6,18,19,20,21,22/F:m/rA:54cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s9;s10;s12;s13;s14;s15;s16;s11;s17s18;s5;s18;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.7849,-6.9737,0;.866,3.5104,0;1.7328,-.0038,0;6.2861,-6.1084,0;2.5981,-.505,0;6.7874,-5.2431,0;7.2886,-4.3778,0;7.7899,-3.5125,0;6.9246,-3.0113,0;6.0593,-2.51,0;5.194,-2.0088,0;3.4634,-1.0063,0;4.3287,-1.5075,0;-1.735,2.0001,0;2.9621,-1.8716,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.3522,-6.7231,0;6.2175,-7.2244,0;5.5342,-7.4064,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;6.7188,-6.3591,0;5.8535,-5.8578,0;2.3475,-.9377,0;2.8487,-.0724,0;7.22,-5.4938,0;6.3547,-4.9925,0;7.7213,-4.6285,0;6.856,-4.1272,0;8.0405,-3.0799,0;8.2225,-3.7632,0;7.1752,-2.5786,0;6.674,-3.4439,0;6.3099,-2.0774,0;5.8087,-2.9427,0;5.4446,-1.5761,0;4.9434,-2.4414,0;3.714,-.5736,0;4.5793,-1.0749,0;-2.1673,1.7489,0;2.4621,-1.8708,0;4.0781,-1.9402,0;

Duplicates ChEBI182574_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182574_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182574_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182574_s0_p7.sdf

Formula	C₁₈H₃₂NO₃
MW	310.46
InChIKey	HNHHAOUUFVYDEW-PKXQTKLVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	2.5757
PSA	66.3
MR	93.2142
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.56715
PM7_Total_Energy_ev	-3709.22438
PM7_Electronic_Energy_ev	-27769.42681
PM7_Dipole_Debye	6.20935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.271
PM7_LUMO_Energy_ev	-3.633
PM7_COSMO_Area_square_ang	391.86
PM7_COSMO_Volue_cubic_ang	422.84
PM7_Electron_Affinity_ev	3.633
PM7_Ionization_Energy_ev	11.271
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-7.452
PM7_Electronigativity_ev	7.452
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	7.270529457973291
OPENEYE_Name	[(1~{R})-1-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)propyl]-octyl-ammonium
SMILES	c1cc(c(cc1CCC([NH2+]CCCCCCCC)O)OC)O
Canonical_SMILES	CCCCCCCC[NH2+][C@@H](CCc1ccc(c(c1)OC)O)O
InChI	1/C18H31NO3/c1-3-4-5-6-7-8-13-19-18(21)12-10-15-9-11-16(20)17(14-15)22-2/h9,11,14,18-21H,3-8,10,12-13H2,1-2H3/p+1/fC18H32NO3/h19H/q+1
InChI_3D	1S/C18H31NO3/c1-3-4-5-6-7-8-13-19-18(21)12-10-15-9-11-16(20)17(14-15)22-2/h9,11,14,18-21H,3-8,10,12-13H2,1-2H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:7,8,10,12,13,14,15,16,1,9,2,11,17,3,4,5,6,18,19,20,21,22/F:m/rA:54cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s9;s10;s12;s13;s14;s15;s16;s11;s17s18;s5;s18;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.7849,-6.9737,0;.866,3.5104,0;1.7328,-.0038,0;6.2861,-6.1084,0;2.5981,-.505,0;6.7874,-5.2431,0;7.2886,-4.3778,0;7.7899,-3.5125,0;6.9246,-3.0113,0;6.0593,-2.51,0;5.194,-2.0088,0;3.4634,-1.0063,0;4.3287,-1.5075,0;-1.735,2.0001,0;2.9621,-1.8716,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.3522,-6.7231,0;6.2175,-7.2244,0;5.5342,-7.4064,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;6.7188,-6.3591,0;5.8535,-5.8578,0;2.3475,-.9377,0;2.8487,-.0724,0;7.22,-5.4938,0;6.3547,-4.9925,0;7.7213,-4.6285,0;6.856,-4.1272,0;8.0405,-3.0799,0;8.2225,-3.7632,0;7.1752,-2.5786,0;6.674,-3.4439,0;6.3099,-2.0774,0;5.8087,-2.9427,0;5.4446,-1.5761,0;4.9434,-2.4414,0;3.714,-.5736,0;4.5793,-1.0749,0;-2.1673,1.7489,0;2.4621,-1.8708,0;4.0781,-1.9402,0;
Duplicates	ChEBI182574_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182574_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182574_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182574_s0_p7.sdf