CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06727_p7 (6056)

Formula C₁₅H₂₈N₂

MW 236.4

InChIKey SLRCCWJSBJZJBV-ABLQCEHRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 2.6493

PSA 8.88

MR 81.3104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 337.16115

PM7_Total_Energy_ev -2577.86159

PM7_Electronic_Energy_ev -21886.34637

PM7_Dipole_Debye 2.61182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.129

PM7_LUMO_Energy_ev -6.95

PM7_COSMO_Area_square_ang 263.14

PM7_COSMO_Volue_cubic_ang 316.1

PM7_Electron_Affinity_ev 6.95

PM7_Ionization_Energy_ev 18.129

PM7_Energy_Gap_ev 11.179

PM7_Global_Hardness_ev 5.5895

PM7_Global_Softness_ev 0.17890687896949636

PM7_Chemical_Potential_ev -12.5395

PM7_Electronigativity_ev 12.5395

PM7_Back_Donation_Energy_ev -1.397375

PM7_Electrophilicity_ev 14.06557476071205

OPENEYE_Name (1~{S},2~{R},7~{R},9~{S},10~{S},15~{R})-7,15-diazoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane

SMILES C1CC[NH+]2CC3CC(C2C1)C[NH+]4C3CCCC4

Canonical_SMILES C1CC[C@@H]2[N@H+](C1)C[C@@H]1C[C@H]2C[N@@H+]2[C@@H]1CCCC2

InChI 1/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/p+2/fC15H28N2/h16-17H/q+2

InChI_3D 1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/p+2/t12-,13-,14-,15+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,11,10,13,12,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;s3;s4;;;s7s10;s7s11;s5s13;s6s12;s8s10s14;s9s11s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:.5159,-.8934,0;5.6156,2.655,0;;6.1356,1.7696,0;1.5496,-.8954,0;4.5867,2.6493,0;3.5826,.8787,0;.5179,.8914,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;1.5438,.8915,0;4.6057,.871,0;.6021,-1.3859,0;.046,-1.0641,0;5.5257,3.1469,0;6.0843,2.8292,0;-.3833,-.3211,0;-.3824,.3221,0;6.5165,2.0935,0;6.5204,1.4504,0;2.0199,-1.0652,0;1.4629,-1.3878,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;.0484,1.0632,0;.6051,1.3837,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;1.5598,-.0031,0;4.5856,1.7613,0;2.0438,.8918,0;4.8524,1.3059,0;

Duplicates DB06727_p7;DB14755_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06727_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06727_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06727_p7.sdf

Formula	C₁₅H₂₈N₂
MW	236.4
InChIKey	SLRCCWJSBJZJBV-ABLQCEHRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	2.6493
PSA	8.88
MR	81.3104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	337.16115
PM7_Total_Energy_ev	-2577.86159
PM7_Electronic_Energy_ev	-21886.34637
PM7_Dipole_Debye	2.61182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.129
PM7_LUMO_Energy_ev	-6.95
PM7_COSMO_Area_square_ang	263.14
PM7_COSMO_Volue_cubic_ang	316.1
PM7_Electron_Affinity_ev	6.95
PM7_Ionization_Energy_ev	18.129
PM7_Energy_Gap_ev	11.179
PM7_Global_Hardness_ev	5.5895
PM7_Global_Softness_ev	0.17890687896949636
PM7_Chemical_Potential_ev	-12.5395
PM7_Electronigativity_ev	12.5395
PM7_Back_Donation_Energy_ev	-1.397375
PM7_Electrophilicity_ev	14.06557476071205
OPENEYE_Name	(1~{S},2~{R},7~{R},9~{S},10~{S},15~{R})-7,15-diazoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane
SMILES	C1CC[NH+]2CC3CC(C2C1)C[NH+]4C3CCCC4
Canonical_SMILES	C1CC[C@@H]2[N@H+](C1)C[C@@H]1C[C@H]2C[N@@H+]2[C@@H]1CCCC2
InChI	1/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/p+2/fC15H28N2/h16-17H/q+2
InChI_3D	1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/p+2/t12-,13-,14-,15+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,11,10,13,12,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;;s3;s4;;;s7s10;s7s11;s5s13;s6s12;s8s10s14;s9s11s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;/rC:.5159,-.8934,0;5.6156,2.655,0;;6.1356,1.7696,0;1.5496,-.8954,0;4.5867,2.6493,0;3.5826,.8787,0;.5179,.8914,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;1.5438,.8915,0;4.6057,.871,0;.6021,-1.3859,0;.046,-1.0641,0;5.5257,3.1469,0;6.0843,2.8292,0;-.3833,-.3211,0;-.3824,.3221,0;6.5165,2.0935,0;6.5204,1.4504,0;2.0199,-1.0652,0;1.4629,-1.3878,0;4.1152,2.8156,0;4.6697,3.1424,0;3.9661,1.1996,0;3.9665,.5584,0;.0484,1.0632,0;.6051,1.3837,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;1.5598,-.0031,0;4.5856,1.7613,0;2.0438,.8918,0;4.8524,1.3059,0;
Duplicates	DB06727_p7;DB14755_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06727_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06727_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06727_p7.sdf