CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189153_p7 (2531205)

Formula C₁₇H₃₇N₂O

MW 285.49

InChIKey UEGMHPIJOZCPQU-YEIIRUGXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 14

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 5.3

logP 3.6809

PSA 56.74

MR 90.7998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.01958

PM7_Total_Energy_ev -3251.03318

PM7_Electronic_Energy_ev -24753.60778

PM7_Dipole_Debye 23.91211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.329

PM7_LUMO_Energy_ev -3.83

PM7_COSMO_Area_square_ang 393.89

PM7_COSMO_Volue_cubic_ang 424.25

PM7_Electron_Affinity_ev 3.83

PM7_Ionization_Energy_ev 12.329

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -8.0795

PM7_Electronigativity_ev 8.0795

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 7.680705994822921

OPENEYE_Name [(1~{S})-1-(dodecylcarbamoyl)-2-methyl-propyl]ammonium

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

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

InChI 1/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(20)16(18)15(2)3/h15-16H,4-14,18H2,1-3H3,(H,19,20)/p+1/fC17H37N2O/h18-19H/q+1

InChI_3D 1S/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(20)16(18)15(2)3/h15-16H,4-14,18H2,1-3H3,(H,19,20)/p+1/t16-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,1,18,19,20/E:(2,3)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s3s4s16;s16;s1s15;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;s17;s18;s18;s19;s18;/rC:;5.5,11.2583,0;-.134,-2.2321,0;1.2321,-1.866,0;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;0,1.7321,0;-.5,-.866,0;.366,-1.366,0;-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;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;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;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;

Duplicates CHEMBL5189153_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189153_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189153_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189153_p7.sdf

Formula	C₁₇H₃₇N₂O
MW	285.49
InChIKey	UEGMHPIJOZCPQU-YEIIRUGXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	14
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	5.3
logP	3.6809
PSA	56.74
MR	90.7998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.01958
PM7_Total_Energy_ev	-3251.03318
PM7_Electronic_Energy_ev	-24753.60778
PM7_Dipole_Debye	23.91211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.329
PM7_LUMO_Energy_ev	-3.83
PM7_COSMO_Area_square_ang	393.89
PM7_COSMO_Volue_cubic_ang	424.25
PM7_Electron_Affinity_ev	3.83
PM7_Ionization_Energy_ev	12.329
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-8.0795
PM7_Electronigativity_ev	8.0795
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	7.680705994822921
OPENEYE_Name	[(1~{S})-1-(dodecylcarbamoyl)-2-methyl-propyl]ammonium
SMILES	C(=O)(C(C(C)C)[NH3+])NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](C(C)C)[NH3+]
InChI	1/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(20)16(18)15(2)3/h15-16H,4-14,18H2,1-3H3,(H,19,20)/p+1/fC17H37N2O/h18-19H/q+1
InChI_3D	1S/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(20)16(18)15(2)3/h15-16H,4-14,18H2,1-3H3,(H,19,20)/p+1/t16-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,1,18,19,20/E:(2,3)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s3s4s16;s16;s1s15;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;s17;s18;s18;s19;s18;/rC:;5.5,11.2583,0;-.134,-2.2321,0;1.2321,-1.866,0;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;0,1.7321,0;-.5,-.866,0;.366,-1.366,0;-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;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;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;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-1.799,-.116,0;
Duplicates	CHEMBL5189153_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189153_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189153_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189153_p7.sdf