CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189328_p0 (2531393)

Formula C₁₈H₂₄N₄O

MW 312.41

InChIKey LOGXPFRBKSFILT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.8287

PSA 43.18

MR 93.81

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.25396

PM7_Total_Energy_ev -3572.82423

PM7_Electronic_Energy_ev -27816.6803

PM7_Dipole_Debye 4.65485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -0.281

PM7_COSMO_Area_square_ang 353.83

PM7_COSMO_Volue_cubic_ang 389.9

PM7_Electron_Affinity_ev 0.281

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 2.5308086791610886

OPENEYE_Name (2~{R},4~{S},6~{R})-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene

SMILES c1ccc(cc1)c2c3n(nn2)C4CN(CC4OC3)CCCCC

Canonical_SMILES CCCCCN1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)c1ccccc1

InChI 1/C18H24N4O/c1-2-3-7-10-21-11-15-17(12-21)23-13-16-18(19-20-22(15)16)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3

InChI_3D 1S/C18H24N4O/c1-2-3-7-10-21-11-15-17(12-21)23-13-16-18(19-20-22(15)16)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/t15-,17-/m1/s1

AuxInfo 1/0/N:14,15,16,1,2,3,17,4,5,18,10,11,9,6,12,8,13,7,19,20,22,21,23/E:(5,6)(8,9)/rA:47cCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s8;;;s10;s11s12;;s14;s15;s16;s17;s7;d19;s8s12s20;s10s11s18;s9s13;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-2.1469,2.9987,0;-1.1982,3.3151,0;-2.3529,2.0202,0;-.448,2.646,0;-1.6027,1.3511,0;-.6464,1.6607,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;8.5156,-2.5047,0;7.6495,-2.0047,0;6.7835,-1.5047,0;5.9175,-1.0047,0;5.0514,-.5047,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-2.52,3.3315,0;-1.0973,3.8048,0;-2.828,1.8641,0;.0263,2.8042,0;-1.7058,.8619,0;1.1144,2.2535,0;1.6712,2.5741,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;2.3416,.7687,0;3.3882,1.6119,0;8.2656,-2.9377,0;8.7655,-2.0716,0;8.9486,-2.7547,0;7.8995,-1.5717,0;7.3995,-2.4377,0;6.5335,-1.9377,0;7.0335,-1.0717,0;5.6675,-1.4377,0;6.1675,-.5717,0;4.8014,-.9377,0;5.3014,-.0717,0;

Duplicates CHEMBL5189328_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189328_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189328_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189328_p0.sdf

Formula	C₁₈H₂₄N₄O
MW	312.41
InChIKey	LOGXPFRBKSFILT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.8287
PSA	43.18
MR	93.81
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.25396
PM7_Total_Energy_ev	-3572.82423
PM7_Electronic_Energy_ev	-27816.6803
PM7_Dipole_Debye	4.65485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-0.281
PM7_COSMO_Area_square_ang	353.83
PM7_COSMO_Volue_cubic_ang	389.9
PM7_Electron_Affinity_ev	0.281
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	2.5308086791610886
OPENEYE_Name	(2~{R},4~{S},6~{R})-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1ccc(cc1)c2c3n(nn2)C4CN(CC4OC3)CCCCC
Canonical_SMILES	CCCCCN1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)c1ccccc1
InChI	1/C18H24N4O/c1-2-3-7-10-21-11-15-17(12-21)23-13-16-18(19-20-22(15)16)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3
InChI_3D	1S/C18H24N4O/c1-2-3-7-10-21-11-15-17(12-21)23-13-16-18(19-20-22(15)16)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/t15-,17-/m1/s1
AuxInfo	1/0/N:14,15,16,1,2,3,17,4,5,18,10,11,9,6,12,8,13,7,19,20,22,21,23/E:(5,6)(8,9)/rA:47cCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s8;;;s10;s11s12;;s14;s15;s16;s17;s7;d19;s8s12s20;s10s11s18;s9s13;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-2.1469,2.9987,0;-1.1982,3.3151,0;-2.3529,2.0202,0;-.448,2.646,0;-1.6027,1.3511,0;-.6464,1.6607,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;8.5156,-2.5047,0;7.6495,-2.0047,0;6.7835,-1.5047,0;5.9175,-1.0047,0;5.0514,-.5047,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;-2.52,3.3315,0;-1.0973,3.8048,0;-2.828,1.8641,0;.0263,2.8042,0;-1.7058,.8619,0;1.1144,2.2535,0;1.6712,2.5741,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;2.3416,.7687,0;3.3882,1.6119,0;8.2656,-2.9377,0;8.7655,-2.0716,0;8.9486,-2.7547,0;7.8995,-1.5717,0;7.3995,-2.4377,0;6.5335,-1.9377,0;7.0335,-1.0717,0;5.6675,-1.4377,0;6.1675,-.5717,0;4.8014,-.9377,0;5.3014,-.0717,0;
Duplicates	CHEMBL5189328_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189328_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189328_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189328_p0.sdf