CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50655_p7 (14471)

Formula C₂₅H₂₇N₅O₆

MW 493.52

InChIKey UEKKREMMIOJMRO-XWMLYAKMNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.85

logP 0.0486

PSA 147.65

MR 141.433

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.30717

PM7_Total_Energy_ev -6122.09803

PM7_Electronic_Energy_ev -61103.882

PM7_Dipole_Debye 10.88092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.205

PM7_LUMO_Energy_ev -7.349

PM7_COSMO_Area_square_ang 435.68

PM7_COSMO_Volue_cubic_ang 550.39

PM7_Electron_Affinity_ev 7.349

PM7_Ionization_Energy_ev 14.205

PM7_Energy_Gap_ev 6.856

PM7_Global_Hardness_ev 3.428

PM7_Global_Softness_ev 0.29171528588098017

PM7_Chemical_Potential_ev -10.777

PM7_Electronigativity_ev 10.777

PM7_Back_Donation_Energy_ev -0.857

PM7_Electrophilicity_ev 16.940450554259044

OPENEYE_Name 2-[(12~{R})-9-hydroxy-1',3',6,6-tetramethyl-2',5',14,20-tetraoxo-spiro[11-oxa-18-aza-6-azoniapentacyclo[11.7.0.0^{2,10}.0^{3,7}.0^{15,19}]icosa-1(13),2,7,9,15(19),16-hexaene-12,4'-imidazolidine]-16-yl]ethylammonium

SMILES c1c2c(c3c(c1O)OC4(C5=C3C(=O)c6c(c(c[nH]6)CC[NH3+])C5=O)C(=O)N(C(=O)N4C)C)CC[N+]2(C)C

Canonical_SMILES [NH3+]CCc1c[nH]c2c1C(=O)C1=C(C2=O)c2c(O[C@@]31N(C)C(=O)N(C3=O)C)c(O)cc1c2CC[N+]1(C)C

InChI 1/C25H25N5O6/c1-28-23(34)25(29(2)24(28)35)18-17(21(33)19-15(20(18)32)11(5-7-26)10-27-19)16-12-6-8-30(3,4)13(12)9-14(31)22(16)36-25/h9-10H,5-8,26H2,1-4H3,(H-,27,31,32,33)/p+2/fC25H27N5O6/h26-27,31H/q+2

InChI_3D 1S/C25H25N5O6/c1-28-23(34)25(29(2)24(28)35)18-17(21(33)19-15(20(18)32)11(5-7-26)10-27-19)16-12-6-8-30(3,4)13(12)9-14(31)22(16)36-25/h9-10H,5-8,26H2,1-4H3,(H-,27,31,32,33)/p+2/t25-/m1/s1

AuxInfo 1/2/N:20,21,22,23,24,17,25,18,1,2,6,5,7,9,4,3,11,14,10,12,13,8,15,16,19,29,26,27,28,30,36,31,32,33,34,35/E:(3,4)/F:m/E:m/CRV:30+1,31-1/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d2s4;d1s5;s3;s1d8;d4;s3;s4;s10s11;d11s12;;;s5;s17;s14s15;;;;;s6;s24;s2s10;s15s16s20;s16s19s21;s25;s7s18s22s23;d12;d13;d15;d16;s8s19;s9;s1;s2;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;s29;s36;s29;/rC:;2,-5.869,0;1,-1.7321,0;2.5,-4.3301,0;0,-1.7321,0;2.809,-5.2812,0;-.5,-.866,0;1.5,-.866,0;1,0,0;1.5,-4.3301,0;1.5,-2.5981,0;3,-3.4641,0;1,-3.4641,0;2.5,-2.5981,0;3.5878,-.923,0;4.5388,-2.2321,0;-.6691,-2.4752,0;-1.5827,-2.0685,0;3,-1.7321,0;5.3479,-.6443,0;3.047,-4.2054,0;-3.2281,-1.0739,0;-1.6611,.6665,0;4.4734,-5.822,0;5.4244,-6.131,0;1.191,-5.2812,0;4.5388,-1.2321,0;3.5878,-2.5411,0;6.3755,-6.44,0;-1.4781,-1.0739,0;4,-3.4641,0;0,-3.4641,0;3.2788,.028,0;5.3479,-2.8198,0;2.5,-.866,0;1.5,.866,0;-.25,.433,0;2,-6.369,0;-.2646,-2.7691,0;-.9191,-2.9082,0;-1.7372,-2.544,0;-2.0717,-1.9645,0;5.054,-.2398,0;5.6418,-1.0488,0;5.7524,-.3504,0;2.5715,-4.0509,0;3.5225,-4.3599,0;2.8925,-4.6809,0;-3.2281,-1.5739,0;-3.2281,-.5739,0;-3.7281,-1.0739,0;-2.1583,.6142,0;-1.1638,.7187,0;-1.7133,1.1637,0;4.6279,-5.3464,0;4.3189,-6.2975,0;5.5789,-5.6555,0;5.2699,-6.6065,0;.7155,-5.4357,0;6.53,-5.9645,0;6.221,-6.9155,0;1.25,1.299,0;6.851,-6.5945,0;

Duplicates ChEBI50655_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50655_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50655_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50655_p7.sdf

Formula	C₂₅H₂₇N₅O₆
MW	493.52
InChIKey	UEKKREMMIOJMRO-XWMLYAKMNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.85
logP	0.0486
PSA	147.65
MR	141.433
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.30717
PM7_Total_Energy_ev	-6122.09803
PM7_Electronic_Energy_ev	-61103.882
PM7_Dipole_Debye	10.88092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.205
PM7_LUMO_Energy_ev	-7.349
PM7_COSMO_Area_square_ang	435.68
PM7_COSMO_Volue_cubic_ang	550.39
PM7_Electron_Affinity_ev	7.349
PM7_Ionization_Energy_ev	14.205
PM7_Energy_Gap_ev	6.856
PM7_Global_Hardness_ev	3.428
PM7_Global_Softness_ev	0.29171528588098017
PM7_Chemical_Potential_ev	-10.777
PM7_Electronigativity_ev	10.777
PM7_Back_Donation_Energy_ev	-0.857
PM7_Electrophilicity_ev	16.940450554259044
OPENEYE_Name	2-[(12~{R})-9-hydroxy-1',3',6,6-tetramethyl-2',5',14,20-tetraoxo-spiro[11-oxa-18-aza-6-azoniapentacyclo[11.7.0.0^{2,10}.0^{3,7}.0^{15,19}]icosa-1(13),2,7,9,15(19),16-hexaene-12,4'-imidazolidine]-16-yl]ethylammonium
SMILES	c1c2c(c3c(c1O)OC4(C5=C3C(=O)c6c(c(c[nH]6)CC[NH3+])C5=O)C(=O)N(C(=O)N4C)C)CC[N+]2(C)C
Canonical_SMILES	[NH3+]CCc1c[nH]c2c1C(=O)C1=C(C2=O)c2c(O[C@@]31N(C)C(=O)N(C3=O)C)c(O)cc1c2CC[N+]1(C)C
InChI	1/C25H25N5O6/c1-28-23(34)25(29(2)24(28)35)18-17(21(33)19-15(20(18)32)11(5-7-26)10-27-19)16-12-6-8-30(3,4)13(12)9-14(31)22(16)36-25/h9-10H,5-8,26H2,1-4H3,(H-,27,31,32,33)/p+2/fC25H27N5O6/h26-27,31H/q+2
InChI_3D	1S/C25H25N5O6/c1-28-23(34)25(29(2)24(28)35)18-17(21(33)19-15(20(18)32)11(5-7-26)10-27-19)16-12-6-8-30(3,4)13(12)9-14(31)22(16)36-25/h9-10H,5-8,26H2,1-4H3,(H-,27,31,32,33)/p+2/t25-/m1/s1
AuxInfo	1/2/N:20,21,22,23,24,17,25,18,1,2,6,5,7,9,4,3,11,14,10,12,13,8,15,16,19,29,26,27,28,30,36,31,32,33,34,35/E:(3,4)/F:m/E:m/CRV:30+1,31-1/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d2s4;d1s5;s3;s1d8;d4;s3;s4;s10s11;d11s12;;;s5;s17;s14s15;;;;;s6;s24;s2s10;s15s16s20;s16s19s21;s25;s7s18s22s23;d12;d13;d15;d16;s8s19;s9;s1;s2;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s29;s29;s36;s29;/rC:;2,-5.869,0;1,-1.7321,0;2.5,-4.3301,0;0,-1.7321,0;2.809,-5.2812,0;-.5,-.866,0;1.5,-.866,0;1,0,0;1.5,-4.3301,0;1.5,-2.5981,0;3,-3.4641,0;1,-3.4641,0;2.5,-2.5981,0;3.5878,-.923,0;4.5388,-2.2321,0;-.6691,-2.4752,0;-1.5827,-2.0685,0;3,-1.7321,0;5.3479,-.6443,0;3.047,-4.2054,0;-3.2281,-1.0739,0;-1.6611,.6665,0;4.4734,-5.822,0;5.4244,-6.131,0;1.191,-5.2812,0;4.5388,-1.2321,0;3.5878,-2.5411,0;6.3755,-6.44,0;-1.4781,-1.0739,0;4,-3.4641,0;0,-3.4641,0;3.2788,.028,0;5.3479,-2.8198,0;2.5,-.866,0;1.5,.866,0;-.25,.433,0;2,-6.369,0;-.2646,-2.7691,0;-.9191,-2.9082,0;-1.7372,-2.544,0;-2.0717,-1.9645,0;5.054,-.2398,0;5.6418,-1.0488,0;5.7524,-.3504,0;2.5715,-4.0509,0;3.5225,-4.3599,0;2.8925,-4.6809,0;-3.2281,-1.5739,0;-3.2281,-.5739,0;-3.7281,-1.0739,0;-2.1583,.6142,0;-1.1638,.7187,0;-1.7133,1.1637,0;4.6279,-5.3464,0;4.3189,-6.2975,0;5.5789,-5.6555,0;5.2699,-6.6065,0;.7155,-5.4357,0;6.53,-5.9645,0;6.221,-6.9155,0;1.25,1.299,0;6.851,-6.5945,0;
Duplicates	ChEBI50655_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50655_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50655_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50655_p7.sdf