CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107411_p0_t1 (7906)

Formula C₁₈H₃₉N₆O₃

MW 387.54

InChIKey RUNXTAASJGZDQY-TXSJEHEFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 3.5155

PSA 152.97

MR 112.906

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.70048

PM7_Total_Energy_ev -4732.37948

PM7_Electronic_Energy_ev -44343.84755

PM7_Dipole_Debye 18.53262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.381

PM7_LUMO_Energy_ev -3.412

PM7_COSMO_Area_square_ang 404.24

PM7_COSMO_Volue_cubic_ang 525.61

PM7_Electron_Affinity_ev 3.412

PM7_Ionization_Energy_ev 12.381

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -7.8965

PM7_Electronigativity_ev 7.8965

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 6.952247993087301

OPENEYE_Name [(1~{S})-4-[(~{E})-[amino(nitramido)methylene]amino]-1-(dodecylcarbamoyl)butyl]ammonium

SMILES C(=O)(C(CCCN=C(N)NN(=O)=O)[NH3+])NCCCCCCCCCCCC

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

InChI 1/C18H38N6O3/c1-2-3-4-5-6-7-8-9-10-11-14-21-17(25)16(19)13-12-15-22-18(20)23-24(26)27/h16H,2-15,19H2,1H3,(H,21,25)(H3,20,22,23)/p+1/fC18H39N6O3/h19,21,23H,20H2/q+1

InChI_3D 1S/C18H38N6O3/c1-2-3-4-5-6-7-8-9-10-11-14-21-17(25)16(19)13-12-15-22-18(20)23-24(26)27/h16H,2-15,19H2,1H3,(H,21,25)(H3,20,22,23)/p+1/t16-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,11,12,14,13,15,17,16,18,1,2,24,20,21,19,22,23,25,26,27/E:(26,27)/F:m/E:m/CRV:24.5/rA:66cCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s13;s13;s14;s1s15;w2s16;s2;s1s17;s2;s22;s18;d1;d23;d23;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;s22;s24;s24;s24;/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;-.5,.866,0;3.8301,-4.366,0;4.6962,-3.866,0;-1.366,-.366,0;1,0,0;5.5622,-4.366,0;4.6962,-2.866,0;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;-1,.866,0;3.8301,-4.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates CHEMBL107411_p0_t1;CHEMBL107411_p7_t0;CHEMBL107411_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107411_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107411_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107411_p0_t1.sdf

Formula	C₁₈H₃₉N₆O₃
MW	387.54
InChIKey	RUNXTAASJGZDQY-TXSJEHEFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	3.5155
PSA	152.97
MR	112.906
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.70048
PM7_Total_Energy_ev	-4732.37948
PM7_Electronic_Energy_ev	-44343.84755
PM7_Dipole_Debye	18.53262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.381
PM7_LUMO_Energy_ev	-3.412
PM7_COSMO_Area_square_ang	404.24
PM7_COSMO_Volue_cubic_ang	525.61
PM7_Electron_Affinity_ev	3.412
PM7_Ionization_Energy_ev	12.381
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-7.8965
PM7_Electronigativity_ev	7.8965
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	6.952247993087301
OPENEYE_Name	[(1~{S})-4-[(~{E})-[amino(nitramido)methylene]amino]-1-(dodecylcarbamoyl)butyl]ammonium
SMILES	C(=O)(C(CCCN=C(N)NN(=O)=O)[NH3+])NCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCNC(=O)[C@H](CCC/N=C(/NN(=O)=O)N)[NH3+]
InChI	1/C18H38N6O3/c1-2-3-4-5-6-7-8-9-10-11-14-21-17(25)16(19)13-12-15-22-18(20)23-24(26)27/h16H,2-15,19H2,1H3,(H,21,25)(H3,20,22,23)/p+1/fC18H39N6O3/h19,21,23H,20H2/q+1
InChI_3D	1S/C18H38N6O3/c1-2-3-4-5-6-7-8-9-10-11-14-21-17(25)16(19)13-12-15-22-18(20)23-24(26)27/h16H,2-15,19H2,1H3,(H,21,25)(H3,20,22,23)/p+1/t16-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,11,12,14,13,15,17,16,18,1,2,24,20,21,19,22,23,25,26,27/E:(26,27)/F:m/E:m/CRV:24.5/rA:66cCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s7;s8;s9;s10;s11;;s12;s13;s13;s14;s1s15;w2s16;s2;s1s17;s2;s22;s18;d1;d23;d23;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;s22;s24;s24;s24;/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;-.5,.866,0;3.8301,-4.366,0;4.6962,-3.866,0;-1.366,-.366,0;1,0,0;5.5622,-4.366,0;4.6962,-2.866,0;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;-1,.866,0;3.8301,-4.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	CHEMBL107411_p0_t1;CHEMBL107411_p7_t0;CHEMBL107411_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107411_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107411_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107411_p0_t1.sdf