CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3322_p7_t0 (1171)

Formula C₄₂H₅₀N₄O₅

MW 690.88

InChIKey AXSFWIGDSYMZQJ-FVIZSPIPNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 101

Number_Heavy_Atoms 51

Number_Rings 13

Number_Bonds 113

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 9

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.14

logP 5.3983

PSA 86.93

MR 206.149

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.59771

PM7_Total_Energy_ev -8039.33425

PM7_Electronic_Energy_ev -108364.95182

PM7_Dipole_Debye 9.43327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.812

PM7_LUMO_Energy_ev -5.529

PM7_COSMO_Area_square_ang 571.41

PM7_COSMO_Volue_cubic_ang 801.91

PM7_Electron_Affinity_ev 5.529

PM7_Ionization_Energy_ev 12.812

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -9.1705

PM7_Electronigativity_ev 9.1705

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 11.547174275710558

OPENEYE_Name methyl (1~{R},1'~{S},4'~{R},6'~{R},10'~{S},12~{R},13'~{R},14'~{S},15'~{R},16~{S},17~{R},19~{R},22~{R})-18'-methoxyspiro[15-oxa-8-aza-19-azoniahexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosa-2,4,6,9-tetraene-17,2'-9-oxa-16-aza-13-azoniaheptacyclo[11.9.2.0^{1,15}.0^{4,15}.0^{6,10}.0^{6,14}.0^{17,22}]tetracosa-17(22),18,20-triene]-10-carboxylate

SMILES c1ccc2c(c1)C34C(=C(CC56C3[NH+](CC4)CC7(C5OCC6)CC8CC91CCOC9CC[NH+]3C1C81C7(c4cccc(c4N1)OC)CC3)C(=O)OC)N2

Canonical_SMILES COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5[C@]1(C[N@H+]2CC4)C[C@H]2[C@]45[C@@]1(CC[N@H+]1[C@H]5[C@@]5(C2)CCO[C@H]5CC1)c1cccc(c1N4)OC)cccc3

InChI 1/C42H48N4O5/c1-48-29-9-5-7-27-31(29)44-42-24-20-37-13-18-50-30(37)10-15-45(35(37)42)17-12-41(27,42)39(21-24)23-46-16-11-40-26-6-3-4-8-28(26)43-32(40)25(33(47)49-2)22-38(34(40)46)14-19-51-36(38)39/h3-9,24,30,34-36,43-44H,10-23H2,1-2H3/p+2/fC42H50N4O5/h45-46H/q+2

InChI_3D 1S/C42H48N4O5/c1-48-29-9-5-7-27-31(29)44-42-24-20-37-13-18-50-30(37)10-15-45(35(37)42)17-12-41(27,42)39(21-24)23-46-16-11-40-26-6-3-4-8-28(26)43-32(40)25(33(47)49-2)22-38(34(40)46)14-19-51-36(38)39/h3-9,24,30,34-36,43-44H,10-23H2,1-2H3/p+2/t24-,30-,34-,35-,36+,37+,38-,39+,40-,41-,42-/m0/s1

AuxInfo 1/1/N:41,42,1,2,3,4,5,6,7,17,18,19,21,20,24,25,26,29,28,22,23,16,27,30,13,8,9,10,12,33,11,14,15,31,32,34,38,37,39,35,36,40,43,44,45,46,47,50,51,48,49/F:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d9;d7s11;;d13;s13;s13;;;;;;;;s17;s18;s19;;s20;s21;s22s23;;;s17;;s8s14s18s31;s9s19;s16s20s31s34;s21s22s32s33;s23s27s34s36;s30s32s36;;;s10s14;s11s40;s24s26s32;s25s27s31;d15;s29s33;s28s34;s12s41;s15s42;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s41;s41;s41;s42;s42;s42;s43;s44;s45;s46;/rC:;-.5,-.866,0;8.1235,4.5165,0;1,0,0;7.129,4.412,0;0,-1.7321,0;8.7113,3.7075,0;1.5,-.866,0;6.7223,3.4984,0;1,-1.7321,0;7.3101,2.6894,0;8.3046,2.794,0;3.4962,-2.4752,0;2.5827,-2.0685,0;3.6008,-3.4697,0;4.3052,-1.8874,0;3.1731,.6894,0;1.7045,-.1497,0;4.9052,3.6894,0;4.5097,-1.8439,0;5.6483,.0203,0;5.8563,.3804,0;5.8563,.3804,0;3.1731,1.6894,0;2.2045,.7163,0;4.0392,3.1894,0;3.9916,1.0962,0;5.5097,-1.8439,0;5.2416,-.8933,0;6.444,1.1894,0;3.2872,-.4862,0;4.9052,1.6894,0;4.0392,.1894,0;5.0097,-.3051,0;2.4781,-1.0739,0;5.7712,3.1894,0;4.2007,-.8929,0;4.9052,.6894,0;4.9052,.6894,0;5.7712,2.1894,0;9.8869,2.0895,0;4.6188,-4.871,0;1.6691,-2.4752,0;6.7223,1.8804,0;4.0392,2.1894,0;3.1826,.5084,0;2.7917,-4.0575,0;4.2471,-.7887,0;5.8187,-.8929,0;8.8924,1.9849,0;4.5143,-3.8765,0;-.25,.433,0;-1,-.866,0;8.3269,4.9733,0;1.25,.433,0;6.8351,4.8165,0;-.25,-2.1651,0;9.2086,3.7598,0;4.7859,-1.7496,0;4.5244,-2.3368,0;3.0021,.2196,0;2.6807,.7762,0;1.3699,-.5213,0;1.3,.1441,0;4.5838,4.0724,0;5.2266,4.0724,0;4.562,-2.3412,0;4.0207,-1.9479,0;5.9422,.4248,0;6.0814,-.2297,0;6.2893,.1304,0;5.6529,-.0764,0;6.2893,.1304,0;5.6529,-.0764,0;2.6807,1.6026,0;3.0021,2.1593,0;1.7477,.9196,0;2.359,1.1918,0;3.5468,3.1026,0;3.8682,3.6593,0;3.632,1.4435,0;4.2712,1.5107,0;5.9988,-1.9479,0;5.4575,-2.3412,0;5.7171,-1.0478,0;5.1377,-1.3823,0;6.944,1.1894,0;3.2872,-.9862,0;4.9052,2.1894,0;3.6347,-.1045,0;4.553,-.1017,0;9.8346,2.5867,0;9.9392,1.5922,0;10.3842,2.1417,0;5.1161,-4.8187,0;4.1216,-4.9232,0;4.6711,-5.3682,0;1.5652,-2.9643,0;6.8768,1.4049,0;3.6062,2.4394,0;2.8111,.1738,0;

Duplicates ChEBI3322_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3322_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3322_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3322_p7_t0.sdf

Formula	C₄₂H₅₀N₄O₅
MW	690.88
InChIKey	AXSFWIGDSYMZQJ-FVIZSPIPNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	101
Number_Heavy_Atoms	51
Number_Rings	13
Number_Bonds	113
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	9
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.14
logP	5.3983
PSA	86.93
MR	206.149
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.59771
PM7_Total_Energy_ev	-8039.33425
PM7_Electronic_Energy_ev	-108364.95182
PM7_Dipole_Debye	9.43327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.812
PM7_LUMO_Energy_ev	-5.529
PM7_COSMO_Area_square_ang	571.41
PM7_COSMO_Volue_cubic_ang	801.91
PM7_Electron_Affinity_ev	5.529
PM7_Ionization_Energy_ev	12.812
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-9.1705
PM7_Electronigativity_ev	9.1705
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	11.547174275710558
OPENEYE_Name	methyl (1~{R},1'~{S},4'~{R},6'~{R},10'~{S},12~{R},13'~{R},14'~{S},15'~{R},16~{S},17~{R},19~{R},22~{R})-18'-methoxyspiro[15-oxa-8-aza-19-azoniahexacyclo[10.9.1.0^{1,9}.0^{2,7}.0^{12,16}.0^{19,22}]docosa-2,4,6,9-tetraene-17,2'-9-oxa-16-aza-13-azoniaheptacyclo[11.9.2.0^{1,15}.0^{4,15}.0^{6,10}.0^{6,14}.0^{17,22}]tetracosa-17(22),18,20-triene]-10-carboxylate
SMILES	c1ccc2c(c1)C34C(=C(CC56C3[NH+](CC4)CC7(C5OCC6)CC8CC91CCOC9CC[NH+]3C1C81C7(c4cccc(c4N1)OC)CC3)C(=O)OC)N2
Canonical_SMILES	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5[C@]1(C[N@H+]2CC4)C[C@H]2[C@]45[C@@]1(CC[N@H+]1[C@H]5[C@@]5(C2)CCO[C@H]5CC1)c1cccc(c1N4)OC)cccc3
InChI	1/C42H48N4O5/c1-48-29-9-5-7-27-31(29)44-42-24-20-37-13-18-50-30(37)10-15-45(35(37)42)17-12-41(27,42)39(21-24)23-46-16-11-40-26-6-3-4-8-28(26)43-32(40)25(33(47)49-2)22-38(34(40)46)14-19-51-36(38)39/h3-9,24,30,34-36,43-44H,10-23H2,1-2H3/p+2/fC42H50N4O5/h45-46H/q+2
InChI_3D	1S/C42H48N4O5/c1-48-29-9-5-7-27-31(29)44-42-24-20-37-13-18-50-30(37)10-15-45(35(37)42)17-12-41(27,42)39(21-24)23-46-16-11-40-26-6-3-4-8-28(26)43-32(40)25(33(47)49-2)22-38(34(40)46)14-19-51-36(38)39/h3-9,24,30,34-36,43-44H,10-23H2,1-2H3/p+2/t24-,30-,34-,35-,36+,37+,38-,39+,40-,41-,42-/m0/s1
AuxInfo	1/1/N:41,42,1,2,3,4,5,6,7,17,18,19,21,20,24,25,26,29,28,22,23,16,27,30,13,8,9,10,12,33,11,14,15,31,32,34,38,37,39,35,36,40,43,44,45,46,47,50,51,48,49/F:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d9;d7s11;;d13;s13;s13;;;;;;;;s17;s18;s19;;s20;s21;s22s23;;;s17;;s8s14s18s31;s9s19;s16s20s31s34;s21s22s32s33;s23s27s34s36;s30s32s36;;;s10s14;s11s40;s24s26s32;s25s27s31;d15;s29s33;s28s34;s12s41;s15s42;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s41;s41;s41;s42;s42;s42;s43;s44;s45;s46;/rC:;-.5,-.866,0;8.1235,4.5165,0;1,0,0;7.129,4.412,0;0,-1.7321,0;8.7113,3.7075,0;1.5,-.866,0;6.7223,3.4984,0;1,-1.7321,0;7.3101,2.6894,0;8.3046,2.794,0;3.4962,-2.4752,0;2.5827,-2.0685,0;3.6008,-3.4697,0;4.3052,-1.8874,0;3.1731,.6894,0;1.7045,-.1497,0;4.9052,3.6894,0;4.5097,-1.8439,0;5.6483,.0203,0;5.8563,.3804,0;5.8563,.3804,0;3.1731,1.6894,0;2.2045,.7163,0;4.0392,3.1894,0;3.9916,1.0962,0;5.5097,-1.8439,0;5.2416,-.8933,0;6.444,1.1894,0;3.2872,-.4862,0;4.9052,1.6894,0;4.0392,.1894,0;5.0097,-.3051,0;2.4781,-1.0739,0;5.7712,3.1894,0;4.2007,-.8929,0;4.9052,.6894,0;4.9052,.6894,0;5.7712,2.1894,0;9.8869,2.0895,0;4.6188,-4.871,0;1.6691,-2.4752,0;6.7223,1.8804,0;4.0392,2.1894,0;3.1826,.5084,0;2.7917,-4.0575,0;4.2471,-.7887,0;5.8187,-.8929,0;8.8924,1.9849,0;4.5143,-3.8765,0;-.25,.433,0;-1,-.866,0;8.3269,4.9733,0;1.25,.433,0;6.8351,4.8165,0;-.25,-2.1651,0;9.2086,3.7598,0;4.7859,-1.7496,0;4.5244,-2.3368,0;3.0021,.2196,0;2.6807,.7762,0;1.3699,-.5213,0;1.3,.1441,0;4.5838,4.0724,0;5.2266,4.0724,0;4.562,-2.3412,0;4.0207,-1.9479,0;5.9422,.4248,0;6.0814,-.2297,0;6.2893,.1304,0;5.6529,-.0764,0;6.2893,.1304,0;5.6529,-.0764,0;2.6807,1.6026,0;3.0021,2.1593,0;1.7477,.9196,0;2.359,1.1918,0;3.5468,3.1026,0;3.8682,3.6593,0;3.632,1.4435,0;4.2712,1.5107,0;5.9988,-1.9479,0;5.4575,-2.3412,0;5.7171,-1.0478,0;5.1377,-1.3823,0;6.944,1.1894,0;3.2872,-.9862,0;4.9052,2.1894,0;3.6347,-.1045,0;4.553,-.1017,0;9.8346,2.5867,0;9.9392,1.5922,0;10.3842,2.1417,0;5.1161,-4.8187,0;4.1216,-4.9232,0;4.6711,-5.3682,0;1.5652,-2.9643,0;6.8768,1.4049,0;3.6062,2.4394,0;2.8111,.1738,0;
Duplicates	ChEBI3322_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3322_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3322_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3322_p7_t0.sdf