CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6081_p0 (2669)

Formula C₂₁H₃₅N₃

MW 329.53

InChIKey GFDFZTFQPIBNSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 24

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 2.9708

PSA 9.72

MR 110.55

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.29624

PM7_Total_Energy_ev -3610.78951

PM7_Electronic_Energy_ev -36215.3707

PM7_Dipole_Debye 4.1087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.861

PM7_LUMO_Energy_ev 2.69

PM7_COSMO_Area_square_ang 331.38

PM7_COSMO_Volue_cubic_ang 424.5

PM7_Electron_Affinity_ev -2.69

PM7_Ionization_Energy_ev 7.861

PM7_Energy_Gap_ev 10.551

PM7_Global_Hardness_ev 5.2755

PM7_Global_Softness_ev 0.18955549237039143

PM7_Chemical_Potential_ev -2.5855

PM7_Electronigativity_ev 2.5855

PM7_Back_Donation_Energy_ev -1.318875

PM7_Electrophilicity_ev 0.6335712491706947

OPENEYE_Name (1~{R},2~{R},7~{R},9~{S},13~{S},15~{S},16~{R},21~{S},23~{R})-7,9,21-triazahexacyclo[11.9.1.1^{1,15}.0^{2,7}.0^{9,23}.0^{16,21}]tetracosane

SMILES C1CCN2CC34CC(C2C1)CC5C3N(CCC5)CN6C4CCCC6

Canonical_SMILES C1C[C@H]2C[C@H]3C[C@@]4([C@@H]2N(C1)CN1[C@@H]4CCCC1)CN1[C@@H]3CCCC1

InChI 1/C21H35N3/c1-3-9-22-14-21-13-17(18(22)7-1)12-16-6-5-11-24(20(16)21)15-23-10-4-2-8-19(21)23/h16-20H,1-15H2

InChI_3D 1S/C21H35N3/c1-3-9-22-14-21-13-17(18(22)7-1)12-16-6-5-11-24(20(16)21)15-23-10-4-2-8-19(21)23/h16-20H,1-15H2/t16-,17-,18+,19+,20+,21+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,13,9,10,14,15,16,17,18,19,20,21,22,23,24/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1;s2;;;s3;s4;s5;;;s6s9;s9s10;s7s17;s8;s16;s10s14s19s20;s11s14s18;s12s15s19;s13s15s20;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;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;-.2553,-2.0426,0;-.5,-.866,0;.0035,-1.0767,0;5.0226,-2.4215,0;4.7638,-3.3874,0;1.1072,-5.4782,0;.4518,-2.7497,0;3.5391,-4.6122,0;1.866,-4.1639,0;0,-1.7321,0;.9694,-.8178,0;4.3155,-1.7144,0;1.2588,-2.698,0;2.6425,-1.2661,0;3.7979,-3.6463,0;2.5731,-4.871,0;2.0731,-5.737,0;1.4177,-2.4909,0;3.0908,-2.9392,0;2.1248,-3.198,0;1,-1.7321,0;1.6766,-1.5249,0;3.3496,-1.9732,0;-.4698,.171,0;.0868,.4924,0;-.5421,-2.4522,0;-.7084,-1.8313,0;-.883,-1.1874,0;-.883,-.5446,0;-.4946,-1.0331,0;-.0401,-.5786,0;5.3094,-2.0119,0;5.4758,-2.6328,0;5.2619,-3.431,0;4.8074,-3.8855,0;.6976,-5.1914,0;1.3185,-5.0251,0;.6631,-3.2028,0;.0422,-3.0365,0;4.0372,-4.6558,0;3.5826,-5.1103,0;1.5792,-4.5735,0;1.4129,-3.9526,0;.0868,-2.2245,0;-.4698,-1.9031,0;.7581,-.3647,0;1.379,-.5311,0;4.1042,-1.2613,0;4.7251,-1.4276,0;1.1294,-3.1809,0;.7588,-2.698,0;2.4312,-.813,0;3.0521,-.9793,0;3.3149,-3.7757,0;2.8775,-5.2677,0;2.2025,-6.22,0;1.9007,-2.3615,0;3.5737,-2.8097,0;

Duplicates ChEBI6081_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6081_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6081_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6081_p0.sdf

Formula	C₂₁H₃₅N₃
MW	329.53
InChIKey	GFDFZTFQPIBNSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	24
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	2.9708
PSA	9.72
MR	110.55
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.29624
PM7_Total_Energy_ev	-3610.78951
PM7_Electronic_Energy_ev	-36215.3707
PM7_Dipole_Debye	4.1087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.861
PM7_LUMO_Energy_ev	2.69
PM7_COSMO_Area_square_ang	331.38
PM7_COSMO_Volue_cubic_ang	424.5
PM7_Electron_Affinity_ev	-2.69
PM7_Ionization_Energy_ev	7.861
PM7_Energy_Gap_ev	10.551
PM7_Global_Hardness_ev	5.2755
PM7_Global_Softness_ev	0.18955549237039143
PM7_Chemical_Potential_ev	-2.5855
PM7_Electronigativity_ev	2.5855
PM7_Back_Donation_Energy_ev	-1.318875
PM7_Electrophilicity_ev	0.6335712491706947
OPENEYE_Name	(1~{R},2~{R},7~{R},9~{S},13~{S},15~{S},16~{R},21~{S},23~{R})-7,9,21-triazahexacyclo[11.9.1.1^{1,15}.0^{2,7}.0^{9,23}.0^{16,21}]tetracosane
SMILES	C1CCN2CC34CC(C2C1)CC5C3N(CCC5)CN6C4CCCC6
Canonical_SMILES	C1C[C@H]2C[C@H]3C[C@@]4([C@@H]2N(C1)CN1[C@@H]4CCCC1)CN1[C@@H]3CCCC1
InChI	1/C21H35N3/c1-3-9-22-14-21-13-17(18(22)7-1)12-16-6-5-11-24(20(16)21)15-23-10-4-2-8-19(21)23/h16-20H,1-15H2
InChI_3D	1S/C21H35N3/c1-3-9-22-14-21-13-17(18(22)7-1)12-16-6-5-11-24(20(16)21)15-23-10-4-2-8-19(21)23/h16-20H,1-15H2/t16-,17-,18+,19+,20+,21+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,13,9,10,14,15,16,17,18,19,20,21,22,23,24/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1;s2;;;s3;s4;s5;;;s6s9;s9s10;s7s17;s8;s16;s10s14s19s20;s11s14s18;s12s15s19;s13s15s20;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;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;-.2553,-2.0426,0;-.5,-.866,0;.0035,-1.0767,0;5.0226,-2.4215,0;4.7638,-3.3874,0;1.1072,-5.4782,0;.4518,-2.7497,0;3.5391,-4.6122,0;1.866,-4.1639,0;0,-1.7321,0;.9694,-.8178,0;4.3155,-1.7144,0;1.2588,-2.698,0;2.6425,-1.2661,0;3.7979,-3.6463,0;2.5731,-4.871,0;2.0731,-5.737,0;1.4177,-2.4909,0;3.0908,-2.9392,0;2.1248,-3.198,0;1,-1.7321,0;1.6766,-1.5249,0;3.3496,-1.9732,0;-.4698,.171,0;.0868,.4924,0;-.5421,-2.4522,0;-.7084,-1.8313,0;-.883,-1.1874,0;-.883,-.5446,0;-.4946,-1.0331,0;-.0401,-.5786,0;5.3094,-2.0119,0;5.4758,-2.6328,0;5.2619,-3.431,0;4.8074,-3.8855,0;.6976,-5.1914,0;1.3185,-5.0251,0;.6631,-3.2028,0;.0422,-3.0365,0;4.0372,-4.6558,0;3.5826,-5.1103,0;1.5792,-4.5735,0;1.4129,-3.9526,0;.0868,-2.2245,0;-.4698,-1.9031,0;.7581,-.3647,0;1.379,-.5311,0;4.1042,-1.2613,0;4.7251,-1.4276,0;1.1294,-3.1809,0;.7588,-2.698,0;2.4312,-.813,0;3.0521,-.9793,0;3.3149,-3.7757,0;2.8775,-5.2677,0;2.2025,-6.22,0;1.9007,-2.3615,0;3.5737,-2.8097,0;
Duplicates	ChEBI6081_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6081_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6081_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6081_p0.sdf