CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6081_p7 (2670)

Formula C₂₁H₃₇N₃

MW 331.54

InChIKey GFDFZTFQPIBNSQ-HZEBQDHXNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 24

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 6

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 3.3992

PSA 12.12

MR 112.475

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 327.07787

PM7_Total_Energy_ev -3623.17067

PM7_Electronic_Energy_ev -37150.77477

PM7_Dipole_Debye 4.94726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.555

PM7_LUMO_Energy_ev -6.128

PM7_COSMO_Area_square_ang 333.28

PM7_COSMO_Volue_cubic_ang 430.29

PM7_Electron_Affinity_ev 6.128

PM7_Ionization_Energy_ev 15.555

PM7_Energy_Gap_ev 9.427

PM7_Global_Hardness_ev 4.7135

PM7_Global_Softness_ev 0.21215657154980375

PM7_Chemical_Potential_ev -10.8415

PM7_Electronigativity_ev 10.8415

PM7_Back_Donation_Energy_ev -1.178375

PM7_Electrophilicity_ev 12.468242521480853

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

SMILES C1CC[NH+]2CC34CC(C2C1)CC5C3[NH+](CCC5)CN6C4CCCC6

Canonical_SMILES C1CC[C@H]2N(C1)C[N@@H+]1[C@H]3[C@]42C[C@H](C[C@@H]3CCC1)[C@@H]1[N@H+](C4)CCCC1

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/p+2/fC21H37N3/h22,24H/q+2

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/p+2/t16-,17-,18+,19+,20+,21+/m0/s1

AuxInfo 1/1/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/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s24;/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;.75,-1.299,0;2.8666,-2.1026,0;

Duplicates ChEBI6081_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6081_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6081_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6081_p7.sdf

Formula	C₂₁H₃₇N₃
MW	331.54
InChIKey	GFDFZTFQPIBNSQ-HZEBQDHXNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	24
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	6
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	3.3992
PSA	12.12
MR	112.475
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	327.07787
PM7_Total_Energy_ev	-3623.17067
PM7_Electronic_Energy_ev	-37150.77477
PM7_Dipole_Debye	4.94726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.555
PM7_LUMO_Energy_ev	-6.128
PM7_COSMO_Area_square_ang	333.28
PM7_COSMO_Volue_cubic_ang	430.29
PM7_Electron_Affinity_ev	6.128
PM7_Ionization_Energy_ev	15.555
PM7_Energy_Gap_ev	9.427
PM7_Global_Hardness_ev	4.7135
PM7_Global_Softness_ev	0.21215657154980375
PM7_Chemical_Potential_ev	-10.8415
PM7_Electronigativity_ev	10.8415
PM7_Back_Donation_Energy_ev	-1.178375
PM7_Electrophilicity_ev	12.468242521480853
OPENEYE_Name	(1~{R},2~{R},7~{R},9~{S},13~{S},15~{S},16~{R},21~{S},23~{R})-7-aza-9,21-diazoniahexacyclo[11.9.1.1^{1,15}.0^{2,7}.0^{9,23}.0^{16,21}]tetracosane
SMILES	C1CC[NH+]2CC34CC(C2C1)CC5C3[NH+](CCC5)CN6C4CCCC6
Canonical_SMILES	C1CC[C@H]2N(C1)C[N@@H+]1[C@H]3[C@]42C[C@H](C[C@@H]3CCC1)[C@@H]1[N@H+](C4)CCCC1
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/p+2/fC21H37N3/h22,24H/q+2
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/p+2/t16-,17-,18+,19+,20+,21+/m0/s1
AuxInfo	1/1/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/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s24;/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;.75,-1.299,0;2.8666,-2.1026,0;
Duplicates	ChEBI6081_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6081_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6081_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6081_p7.sdf