CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI106_p7 (5)

Formula C₂₀H₃₈N₃

MW 320.54

InChIKey YUKCLPPRYNXRAF-BZTZBPSCNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 61

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 6

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.9993

PSA 37.66

MR 110.556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 603.97066

PM7_Total_Energy_ev -3501.42735

PM7_Electronic_Energy_ev -34936.02045

PM7_Dipole_Debye 10.77577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -19.983

PM7_LUMO_Energy_ev -9.584

PM7_COSMO_Area_square_ang 343.74

PM7_COSMO_Volue_cubic_ang 432.51

PM7_Electron_Affinity_ev 9.584

PM7_Ionization_Energy_ev 19.983

PM7_Energy_Gap_ev 10.399

PM7_Global_Hardness_ev 5.1995

PM7_Global_Softness_ev 0.19232618521011635

PM7_Chemical_Potential_ev -14.7835

PM7_Electronigativity_ev 14.7835

PM7_Back_Donation_Energy_ev -1.299875

PM7_Electrophilicity_ev 21.016623930185595

OPENEYE_Name (1~{R},2~{R},7~{S},9~{S},10~{R},15~{R})-1-[(2~{R})-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane

SMILES C1CC[NH2+]C(C1)C23CC(CC4C2[NH2+]CCC4)C5CCCC[NH+]5C3

Canonical_SMILES C1CC[C@@H]([NH2+]C1)[C@@]12C[C@H](C[C@H]3[C@H]2[NH2+]CCC3)[C@@H]2[N@@H+](C1)CCCC2

InChI 1/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/p+3/fC20H38N3/h21-23H/q+3

InChI_3D 1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/p+3/t15-,16-,17+,18+,19+,20+/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/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s2;s1;;;s3;s5;s4;;s6s9;s9s10;s7s16;s8;s15;s10s14s18s19;s11s18;s12s19;s13s14s17;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;s16;s17;s18;s19;s21;s22;s21;s22;s23;/rC:2.803,5.2313,0;.5159,-.8934,0;1.8159,5.0708,0;;6.1356,1.7696,0;5.6268,.8787,0;1.5496,-.8954,0;3.44,4.4604,0;4.0852,-.0094,0;3.5826,.8787,0;1.4623,4.1299,0;5.6156,2.655,0;.5179,.8914,0;2.0494,1.7695,0;4.6057,.871,0;3.0853,.0033,0;2.0598,-.0019,0;3.0863,3.5195,0;4.0856,1.7563,0;3.0749,1.7695,0;2.0957,3.3494,0;4.5867,2.6493,0;1.5438,.8915,0;3.2384,5.4772,0;2.6374,5.7031,0;.6021,-1.3859,0;.046,-1.0641,0;1.8221,5.5708,0;1.3246,5.1633,0;-.3833,-.3211,0;-.3824,.3221,0;6.5165,2.0935,0;6.5204,1.4503,0;6.0976,.7103,0;5.5432,.3857,0;2.0199,-1.0652,0;1.4629,-1.3878,0;3.8706,4.2063,0;3.7647,4.8407,0;4.5531,-.1856,0;3.9925,-.5007,0;3.9661,1.1996,0;3.9665,.5584,0;1.0324,4.3853,0;1.1354,3.7515,0;5.5258,3.1468,0;6.0843,2.8292,0;.0484,1.0633,0;.6051,1.3837,0;1.5794,1.9402,0;2.136,2.2619,0;4.8551,.4376,0;3.0834,-.4967,0;1.5598,-.0031,0;3.578,3.4285,0;3.8344,1.324,0;1.6596,3.1048,0;4.1152,2.8156,0;2.2627,2.8782,0;4.6697,3.1424,0;2.0438,.8918,0;

Duplicates ChEBI106_p7;ChEBI8243_p7;ChEBI9438_p7;ChEBI36286_p7;ChEBI181710_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI106_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI106_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI106_p7.sdf

Formula	C₂₀H₃₈N₃
MW	320.54
InChIKey	YUKCLPPRYNXRAF-BZTZBPSCNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	61
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	6
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.9993
PSA	37.66
MR	110.556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	603.97066
PM7_Total_Energy_ev	-3501.42735
PM7_Electronic_Energy_ev	-34936.02045
PM7_Dipole_Debye	10.77577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-19.983
PM7_LUMO_Energy_ev	-9.584
PM7_COSMO_Area_square_ang	343.74
PM7_COSMO_Volue_cubic_ang	432.51
PM7_Electron_Affinity_ev	9.584
PM7_Ionization_Energy_ev	19.983
PM7_Energy_Gap_ev	10.399
PM7_Global_Hardness_ev	5.1995
PM7_Global_Softness_ev	0.19232618521011635
PM7_Chemical_Potential_ev	-14.7835
PM7_Electronigativity_ev	14.7835
PM7_Back_Donation_Energy_ev	-1.299875
PM7_Electrophilicity_ev	21.016623930185595
OPENEYE_Name	(1~{R},2~{R},7~{S},9~{S},10~{R},15~{R})-1-[(2~{R})-piperidin-1-ium-2-yl]-3,15-diazoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane
SMILES	C1CC[NH2+]C(C1)C23CC(CC4C2[NH2+]CCC4)C5CCCC[NH+]5C3
Canonical_SMILES	C1CC[C@@H]([NH2+]C1)[C@@]12C[C@H](C[C@H]3[C@H]2[NH2+]CCC3)[C@@H]2[N@@H+](C1)CCCC2
InChI	1/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/p+3/fC20H38N3/h21-23H/q+3
InChI_3D	1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/p+3/t15-,16-,17+,18+,19+,20+/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/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCN+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s2;s1;;;s3;s5;s4;;s6s9;s9s10;s7s16;s8;s15;s10s14s18s19;s11s18;s12s19;s13s14s17;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;s16;s17;s18;s19;s21;s22;s21;s22;s23;/rC:2.803,5.2313,0;.5159,-.8934,0;1.8159,5.0708,0;;6.1356,1.7696,0;5.6268,.8787,0;1.5496,-.8954,0;3.44,4.4604,0;4.0852,-.0094,0;3.5826,.8787,0;1.4623,4.1299,0;5.6156,2.655,0;.5179,.8914,0;2.0494,1.7695,0;4.6057,.871,0;3.0853,.0033,0;2.0598,-.0019,0;3.0863,3.5195,0;4.0856,1.7563,0;3.0749,1.7695,0;2.0957,3.3494,0;4.5867,2.6493,0;1.5438,.8915,0;3.2384,5.4772,0;2.6374,5.7031,0;.6021,-1.3859,0;.046,-1.0641,0;1.8221,5.5708,0;1.3246,5.1633,0;-.3833,-.3211,0;-.3824,.3221,0;6.5165,2.0935,0;6.5204,1.4503,0;6.0976,.7103,0;5.5432,.3857,0;2.0199,-1.0652,0;1.4629,-1.3878,0;3.8706,4.2063,0;3.7647,4.8407,0;4.5531,-.1856,0;3.9925,-.5007,0;3.9661,1.1996,0;3.9665,.5584,0;1.0324,4.3853,0;1.1354,3.7515,0;5.5258,3.1468,0;6.0843,2.8292,0;.0484,1.0633,0;.6051,1.3837,0;1.5794,1.9402,0;2.136,2.2619,0;4.8551,.4376,0;3.0834,-.4967,0;1.5598,-.0031,0;3.578,3.4285,0;3.8344,1.324,0;1.6596,3.1048,0;4.1152,2.8156,0;2.2627,2.8782,0;4.6697,3.1424,0;2.0438,.8918,0;
Duplicates	ChEBI106_p7;ChEBI8243_p7;ChEBI9438_p7;ChEBI36286_p7;ChEBI181710_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI106_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI106_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI106_p7.sdf