CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107190_p7 (7648)

Formula C₁₈H₄₁N₅O

MW 343.55

InChIKey QRXYOLQBNNYWCJ-SIFSBGTGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 17

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.6933

PSA 132.63

MR 105.669

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 240.15139

PM7_Total_Energy_ev -3977.76942

PM7_Electronic_Energy_ev -34336.8475

PM7_Dipole_Debye 30.65591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.072

PM7_LUMO_Energy_ev -6.433

PM7_COSMO_Area_square_ang 426.93

PM7_COSMO_Volue_cubic_ang 505.56

PM7_Electron_Affinity_ev 6.433

PM7_Ionization_Energy_ev 14.072

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -10.2525

PM7_Electronigativity_ev 10.2525

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 13.760146125147271

OPENEYE_Name [(4~{S})-4-azaniumyl-5-(dodecylamino)-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES C(=O)(C(CCC[NH+]=C(N)N)[NH3+])NCCCCCCCCCCCC

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

InChI 1/C18H39N5O/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(24)16(19)13-12-15-23-18(20)21/h16H,2-15,19H2,1H3,(H,22,24)(H4,20,21,23)/p+2/fC18H41N5O/h19,22-23H,20-21H2/q+2

InChI_3D 1S/C18H40N5O/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(24)16(19)13-12-15-23-18(20)21/h16,23H,2-15,19-21H2,1H3,(H,22,24)/p+1/t16-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,11,12,14,13,15,17,16,18,1,2,22,20,21,23,19,24/E:(20,21)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCN+NNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s13;s13;s14;s1s15;d2s16;s2;s2;s18;s1s17;d1;s3;s3;s3;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;s17;s18;s20;s20;s21;s21;s22;s22;s23;s19;s22;/rC:;2.9641,-3.866,0;5.5,11.2583,0;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;1.2321,-1.866,0;.5,2.5981,0;.366,-1.366,0;2.0981,-2.366,0;0,1.7321,0;-.5,-.866,0;2.9641,-2.866,0;2.0981,-4.366,0;3.8301,-4.366,0;-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;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;1.4821,-1.433,0;.9821,-2.299,0;.933,2.3481,0;.067,2.8481,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;1.6651,-4.116,0;2.0981,-4.866,0;3.8301,-4.866,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;3.3971,-2.616,0;-1.799,-.116,0;

Duplicates CHEMBL107190_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107190_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107190_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107190_p7.sdf

Formula	C₁₈H₄₁N₅O
MW	343.55
InChIKey	QRXYOLQBNNYWCJ-SIFSBGTGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	17
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.6933
PSA	132.63
MR	105.669
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	240.15139
PM7_Total_Energy_ev	-3977.76942
PM7_Electronic_Energy_ev	-34336.8475
PM7_Dipole_Debye	30.65591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.072
PM7_LUMO_Energy_ev	-6.433
PM7_COSMO_Area_square_ang	426.93
PM7_COSMO_Volue_cubic_ang	505.56
PM7_Electron_Affinity_ev	6.433
PM7_Ionization_Energy_ev	14.072
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-10.2525
PM7_Electronigativity_ev	10.2525
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	13.760146125147271
OPENEYE_Name	[(4~{S})-4-azaniumyl-5-(dodecylamino)-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	C(=O)(C(CCC[NH+]=C(N)N)[NH3+])NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](CCC[NH]=C(N)N)[NH3+]
InChI	1/C18H39N5O/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(24)16(19)13-12-15-23-18(20)21/h16H,2-15,19H2,1H3,(H,22,24)(H4,20,21,23)/p+2/fC18H41N5O/h19,22-23H,20-21H2/q+2
InChI_3D	1S/C18H40N5O/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(24)16(19)13-12-15-23-18(20)21/h16,23H,2-15,19-21H2,1H3,(H,22,24)/p+1/t16-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,11,12,14,13,15,17,16,18,1,2,22,20,21,23,19,24/E:(20,21)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCN+NNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s13;s13;s14;s1s15;d2s16;s2;s2;s18;s1s17;d1;s3;s3;s3;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;s17;s18;s20;s20;s21;s21;s22;s22;s23;s19;s22;/rC:;2.9641,-3.866,0;5.5,11.2583,0;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;1.2321,-1.866,0;.5,2.5981,0;.366,-1.366,0;2.0981,-2.366,0;0,1.7321,0;-.5,-.866,0;2.9641,-2.866,0;2.0981,-4.366,0;3.8301,-4.366,0;-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;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;1.4821,-1.433,0;.9821,-2.299,0;.933,2.3481,0;.067,2.8481,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;1.6651,-4.116,0;2.0981,-4.866,0;3.8301,-4.866,0;4.2631,-4.116,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;3.3971,-2.616,0;-1.799,-.116,0;
Duplicates	CHEMBL107190_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107190_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107190_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107190_p7.sdf