CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191272_p7 (2533569)

Formula C₁₈H₃₉N₂O

MW 299.52

InChIKey JJKLIVJYSIQYCA-XFZYBKAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 13

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 1

XLogP3 0

XLogP 5.79

logP 4.071

PSA 56.74

MR 95.6068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.33042

PM7_Total_Energy_ev -3401.01678

PM7_Electronic_Energy_ev -27313.14987

PM7_Dipole_Debye 26.44931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.328

PM7_LUMO_Energy_ev -3.878

PM7_COSMO_Area_square_ang 403.42

PM7_COSMO_Volue_cubic_ang 454.79

PM7_Electron_Affinity_ev 3.878

PM7_Ionization_Energy_ev 12.328

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -8.103

PM7_Electronigativity_ev 8.103

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 7.770249585798816

OPENEYE_Name [(1~{S})-1-(dodecylcarbamoyl)-3-methyl-butyl]ammonium

SMILES C(=O)(C(CC(C)C)[NH3+])NCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCNC(=O)[C@H](CC(C)C)[NH3+]

InChI 1/C18H38N2O/c1-4-5-6-7-8-9-10-11-12-13-14-20-18(21)17(19)15-16(2)3/h16-17H,4-15,19H2,1-3H3,(H,20,21)/p+1/fC18H39N2O/h19-20H/q+1

InChI_3D 1S/C18H38N2O/c1-4-5-6-7-8-9-10-11-12-13-14-20-18(21)17(19)15-16(2)3/h16-17H,4-15,19H2,1-3H3,(H,20,21)/p+1/t17-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,18,17,1,19,20,21/E:(2,3)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;;s14;s1s15;s3s4s15;s17;s1s16;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s19;/rC:;5.5,11.2583,0;.7321,-2.7321,0;2.0981,-2.366,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;.366,-1.366,0;0,1.7321,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.116,-1.799,0;.616,-.933,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;1.4821,-1.433,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;

Duplicates CHEMBL5191272_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191272_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191272_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191272_p7.sdf

Formula	C₁₈H₃₉N₂O
MW	299.52
InChIKey	JJKLIVJYSIQYCA-XFZYBKAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	13
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	1
XLogP3	0
XLogP	5.79
logP	4.071
PSA	56.74
MR	95.6068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.33042
PM7_Total_Energy_ev	-3401.01678
PM7_Electronic_Energy_ev	-27313.14987
PM7_Dipole_Debye	26.44931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.328
PM7_LUMO_Energy_ev	-3.878
PM7_COSMO_Area_square_ang	403.42
PM7_COSMO_Volue_cubic_ang	454.79
PM7_Electron_Affinity_ev	3.878
PM7_Ionization_Energy_ev	12.328
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-8.103
PM7_Electronigativity_ev	8.103
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	7.770249585798816
OPENEYE_Name	[(1~{S})-1-(dodecylcarbamoyl)-3-methyl-butyl]ammonium
SMILES	C(=O)(C(CC(C)C)[NH3+])NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](CC(C)C)[NH3+]
InChI	1/C18H38N2O/c1-4-5-6-7-8-9-10-11-12-13-14-20-18(21)17(19)15-16(2)3/h16-17H,4-15,19H2,1-3H3,(H,20,21)/p+1/fC18H39N2O/h19-20H/q+1
InChI_3D	1S/C18H38N2O/c1-4-5-6-7-8-9-10-11-12-13-14-20-18(21)17(19)15-16(2)3/h16-17H,4-15,19H2,1-3H3,(H,20,21)/p+1/t17-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,18,17,1,19,20,21/E:(2,3)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;;s14;s1s15;s3s4s15;s17;s1s16;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s19;/rC:;5.5,11.2583,0;.7321,-2.7321,0;2.0981,-2.366,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;.366,-1.366,0;0,1.7321,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.116,-1.799,0;.616,-.933,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;1.4821,-1.433,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;
Duplicates	CHEMBL5191272_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191272_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191272_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191272_p7.sdf