CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190922_p7 (2533185)

Formula C₂₀H₃₅N₂O

MW 319.51

InChIKey COUBNCWKHARFPB-VWKHESGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 58

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 5.84

logP 4.3976

PSA 56.74

MR 100.866

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.63355

PM7_Total_Energy_ev -3591.85719

PM7_Electronic_Energy_ev -28951.0734

PM7_Dipole_Debye 22.48529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.383

PM7_LUMO_Energy_ev -4.185

PM7_COSMO_Area_square_ang 410.23

PM7_COSMO_Volue_cubic_ang 462.44

PM7_Electron_Affinity_ev 4.185

PM7_Ionization_Energy_ev 12.383

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -8.284

PM7_Electronigativity_ev 8.284

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 8.370902171261283

OPENEYE_Name [(1~{S})-2-(dodecylamino)-2-oxo-1-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(C(=O)NCCCCCCCCCCCC)[NH3+]

Canonical_SMILES CCCCCCCCCCCCNC(=O)[C@H](c1ccccc1)[NH3+]

InChI 1/C20H34N2O/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(23)19(21)18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17,21H2,1H3,(H,22,23)/p+1/fC20H35N2O/h21-22H/q+1

InChI_3D 1S/C20H34N2O/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(23)19(21)18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17,21H2,1H3,(H,22,23)/p+1/t19-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,13,14,15,16,17,1,2,3,18,4,5,19,6,20,7,21,22,23/E:(12,13)(15,16)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s6s7;s20;s7s19;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;3.866,13.5104,0;2.866,13.5104,0;1.866,13.5104,0;.866,13.5104,0;.866,12.5104,0;.866,11.5104,0;.866,10.5104,0;.866,9.5104,0;.866,8.5104,0;.866,7.5104,0;.866,6.5104,0;.866,5.5104,0;0,3.0104,0;-1,3.0104,0;.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.866,13.0104,0;3.866,14.0104,0;4.366,13.5104,0;2.866,14.0104,0;2.866,13.0104,0;1.866,14.0104,0;1.866,13.0104,0;.366,13.5104,0;.866,14.0104,0;.366,12.5104,0;1.366,12.5104,0;.366,11.5104,0;1.366,11.5104,0;.366,10.5104,0;1.366,10.5104,0;.366,9.5104,0;1.366,9.5104,0;.366,8.5104,0;1.366,8.5104,0;.366,7.5104,0;1.366,7.5104,0;.366,6.5104,0;1.366,6.5104,0;.366,5.5104,0;1.366,5.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;1.299,4.2604,0;-1.5,3.0104,0;

Duplicates CHEMBL5190922_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190922_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190922_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190922_p7.sdf

Formula	C₂₀H₃₅N₂O
MW	319.51
InChIKey	COUBNCWKHARFPB-VWKHESGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	58
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	5.84
logP	4.3976
PSA	56.74
MR	100.866
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.63355
PM7_Total_Energy_ev	-3591.85719
PM7_Electronic_Energy_ev	-28951.0734
PM7_Dipole_Debye	22.48529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.383
PM7_LUMO_Energy_ev	-4.185
PM7_COSMO_Area_square_ang	410.23
PM7_COSMO_Volue_cubic_ang	462.44
PM7_Electron_Affinity_ev	4.185
PM7_Ionization_Energy_ev	12.383
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-8.284
PM7_Electronigativity_ev	8.284
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	8.370902171261283
OPENEYE_Name	[(1~{S})-2-(dodecylamino)-2-oxo-1-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)NCCCCCCCCCCCC)[NH3+]
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](c1ccccc1)[NH3+]
InChI	1/C20H34N2O/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(23)19(21)18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17,21H2,1H3,(H,22,23)/p+1/fC20H35N2O/h21-22H/q+1
InChI_3D	1S/C20H34N2O/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(23)19(21)18-15-12-11-13-16-18/h11-13,15-16,19H,2-10,14,17,21H2,1H3,(H,22,23)/p+1/t19-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,13,14,15,16,17,1,2,3,18,4,5,19,6,20,7,21,22,23/E:(12,13)(15,16)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s6s7;s20;s7s19;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;3.866,13.5104,0;2.866,13.5104,0;1.866,13.5104,0;.866,13.5104,0;.866,12.5104,0;.866,11.5104,0;.866,10.5104,0;.866,9.5104,0;.866,8.5104,0;.866,7.5104,0;.866,6.5104,0;.866,5.5104,0;0,3.0104,0;-1,3.0104,0;.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.866,13.0104,0;3.866,14.0104,0;4.366,13.5104,0;2.866,14.0104,0;2.866,13.0104,0;1.866,14.0104,0;1.866,13.0104,0;.366,13.5104,0;.866,14.0104,0;.366,12.5104,0;1.366,12.5104,0;.366,11.5104,0;1.366,11.5104,0;.366,10.5104,0;1.366,10.5104,0;.366,9.5104,0;1.366,9.5104,0;.366,8.5104,0;1.366,8.5104,0;.366,7.5104,0;1.366,7.5104,0;.366,6.5104,0;1.366,6.5104,0;.366,5.5104,0;1.366,5.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;1.299,4.2604,0;-1.5,3.0104,0;
Duplicates	CHEMBL5190922_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190922_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190922_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190922_p7.sdf