CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7905_p0 (3531)

Formula C₂₀H₃₃N₃

MW 315.5

InChIKey MRLGBUWOAFGOBH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 23

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 3.0179

PSA 18.51

MR 105.649

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.84811

PM7_Total_Energy_ev -3458.21221

PM7_Electronic_Energy_ev -33658.09927

PM7_Dipole_Debye 1.11942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev 2.695

PM7_COSMO_Area_square_ang 322.33

PM7_COSMO_Volue_cubic_ang 404.65

PM7_Electron_Affinity_ev -2.695

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 10.916

PM7_Global_Hardness_ev 5.458

PM7_Global_Softness_ev 0.18321729571271528

PM7_Chemical_Potential_ev -2.763

PM7_Electronigativity_ev 2.763

PM7_Back_Donation_Energy_ev -1.3645

PM7_Electrophilicity_ev 0.6993558995969219

OPENEYE_Name (1~{R},2~{S},6~{R},7~{S},11~{S},13~{S},14~{R},19~{R},21~{R})-7,19,23-triazahexacyclo[9.9.1.1^{1,13}.1^{2,6}.0^{7,21}.0^{14,19}]tricosane

SMILES C1CCN2CC34CC(C2C1)CC5C3N(CCC5)C6CCCC4N6

Canonical_SMILES C1CC[C@H]2N(C1)C[C@]13C[C@@H]2C[C@H]2[C@H]3N([C@H]3N[C@H]1CCC3)CCC2

InChI 1/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2

InChI_3D 1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/t14-,15-,16+,17-,18+,19+,20+/m0/s1

AuxInfo 1/0/N:1,3,2,4,5,6,7,8,11,12,9,10,13,14,15,16,17,19,18,20,21,22,23/rA:56cCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s1;s2;s2;;;s3;s4;;s5s9;s9s10;s6s15;s7;s14;s8;s10s13s17s18;s17s19;s11s13s16;s12s18s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;1.3473,-7.1658,0;-.5,-.866,0;3.5,-6.0622,0;4,-5.1962,0;4.3264,-1.6133,0;1.5209,-8.1506,0;1.1736,-6.181,0;4,-3.4641,0;2.5,-2.5981,0;0,-1.7321,0;2.5,-6.0622,0;1.5,-2.5981,0;3.5,-4.3301,0;3.5,-2.5981,0;3.3264,-1.6133,0;1.6946,-9.1354,0;2.5,-4.3301,0;1,-5.1962,0;2,-3.4641,0;.6946,-9.1354,0;1,-1.7321,0;2,-5.1962,0;-.4698,.171,0;.0868,.4924,0;.8549,-7.2526,0;1.8397,-7.0789,0;-.883,-1.1874,0;-.883,-.5446,0;3.9698,-6.2332,0;3.4132,-6.5546,0;4.383,-4.8748,0;4.383,-5.5175,0;4.7962,-1.7843,0;4.2395,-2.1057,0;2.0133,-8.0638,0;1.0285,-8.2374,0;.6812,-6.2678,0;1.666,-6.0941,0;4.383,-3.1427,0;4.383,-3.7855,0;2.0302,-2.4271,0;2.5868,-2.1057,0;.0868,-2.2245,0;-.4698,-1.9031,0;2.5868,-6.5546,0;2.0302,-6.2332,0;1.067,-2.8481,0;1.933,-2.3481,0;3.25,-3.8971,0;3.9698,-2.4271,0;2.8565,-1.7843,0;2.1644,-8.9644,0;2,-4.3301,0;.5302,-5.3672,0;.4446,-8.7024,0;

Duplicates ChEBI7905_p0;ChEBI182950_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7905_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7905_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7905_p0.sdf

Formula	C₂₀H₃₃N₃
MW	315.5
InChIKey	MRLGBUWOAFGOBH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	23
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	3.0179
PSA	18.51
MR	105.649
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.84811
PM7_Total_Energy_ev	-3458.21221
PM7_Electronic_Energy_ev	-33658.09927
PM7_Dipole_Debye	1.11942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	2.695
PM7_COSMO_Area_square_ang	322.33
PM7_COSMO_Volue_cubic_ang	404.65
PM7_Electron_Affinity_ev	-2.695
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	10.916
PM7_Global_Hardness_ev	5.458
PM7_Global_Softness_ev	0.18321729571271528
PM7_Chemical_Potential_ev	-2.763
PM7_Electronigativity_ev	2.763
PM7_Back_Donation_Energy_ev	-1.3645
PM7_Electrophilicity_ev	0.6993558995969219
OPENEYE_Name	(1~{R},2~{S},6~{R},7~{S},11~{S},13~{S},14~{R},19~{R},21~{R})-7,19,23-triazahexacyclo[9.9.1.1^{1,13}.1^{2,6}.0^{7,21}.0^{14,19}]tricosane
SMILES	C1CCN2CC34CC(C2C1)CC5C3N(CCC5)C6CCCC4N6
Canonical_SMILES	C1CC[C@H]2N(C1)C[C@]13C[C@@H]2C[C@H]2[C@H]3N([C@H]3N[C@H]1CCC3)CCC2
InChI	1/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2
InChI_3D	1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/t14-,15-,16+,17-,18+,19+,20+/m0/s1
AuxInfo	1/0/N:1,3,2,4,5,6,7,8,11,12,9,10,13,14,15,16,17,19,18,20,21,22,23/rA:56cCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s1;s2;s2;;;s3;s4;;s5s9;s9s10;s6s15;s7;s14;s8;s10s13s17s18;s17s19;s11s13s16;s12s18s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s21;/rC:;1.3473,-7.1658,0;-.5,-.866,0;3.5,-6.0622,0;4,-5.1962,0;4.3264,-1.6133,0;1.5209,-8.1506,0;1.1736,-6.181,0;4,-3.4641,0;2.5,-2.5981,0;0,-1.7321,0;2.5,-6.0622,0;1.5,-2.5981,0;3.5,-4.3301,0;3.5,-2.5981,0;3.3264,-1.6133,0;1.6946,-9.1354,0;2.5,-4.3301,0;1,-5.1962,0;2,-3.4641,0;.6946,-9.1354,0;1,-1.7321,0;2,-5.1962,0;-.4698,.171,0;.0868,.4924,0;.8549,-7.2526,0;1.8397,-7.0789,0;-.883,-1.1874,0;-.883,-.5446,0;3.9698,-6.2332,0;3.4132,-6.5546,0;4.383,-4.8748,0;4.383,-5.5175,0;4.7962,-1.7843,0;4.2395,-2.1057,0;2.0133,-8.0638,0;1.0285,-8.2374,0;.6812,-6.2678,0;1.666,-6.0941,0;4.383,-3.1427,0;4.383,-3.7855,0;2.0302,-2.4271,0;2.5868,-2.1057,0;.0868,-2.2245,0;-.4698,-1.9031,0;2.5868,-6.5546,0;2.0302,-6.2332,0;1.067,-2.8481,0;1.933,-2.3481,0;3.25,-3.8971,0;3.9698,-2.4271,0;2.8565,-1.7843,0;2.1644,-8.9644,0;2,-4.3301,0;.5302,-5.3672,0;.4446,-8.7024,0;
Duplicates	ChEBI7905_p0;ChEBI182950_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7905_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7905_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7905_p0.sdf