CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10016_p7 (4594)

Formula C₄₃H₅₂N₄O₆

MW 720.91

InChIKey IIMPGJMHQMBXKL-HAPQQBOTNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 105

Number_Heavy_Atoms 53

Number_Rings 13

Number_Bonds 117

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 10

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.06

logP 4.6696

PSA 98.37

MR 212.212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.45097

PM7_Total_Energy_ev -8485.31152

PM7_Electronic_Energy_ev -115801.47778

PM7_Dipole_Debye 14.20838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.594

PM7_LUMO_Energy_ev -5.13

PM7_COSMO_Area_square_ang 587.96

PM7_COSMO_Volue_cubic_ang 837.41

PM7_Electron_Affinity_ev 5.13

PM7_Ionization_Energy_ev 12.594

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -8.862

PM7_Electronigativity_ev 8.862

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 10.521844051446946

OPENEYE_Name methyl (1~{R},1'~{R},4'~{R},7'~{S},11'~{R},12~{R},13'~{R},16~{S},17~{R},17'~{R},19~{R},22~{R},24'~{R},25'~{S})-24'-hydroxy-19'-methoxy-spiro[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-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.1^{1,4}.0^{7,11}.0^{17,24}.0^{18,23}.0^{11,25}]pentacosa-18(23),19,21-triene]-10-carboxylate

SMILES c1ccc2c(c1)C34C(=C(CC56C3[NH+](CC4)CC7(C5OCC6)CC8CC91CCOC9CC[NH+]3C1C1(C8(N(C7)c4c1cccc4OC)O)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]2C[C@]45CCO[C@H]4CC[N@@H+]4[C@@H]5[C@@]5([C@]2(N(C1)c1c(OC)cccc51)O)CC4)cccc3

InChI 1/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/p+2/fC43H52N4O6/h45-46H/q+2

InChI_3D 1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/p+2/t25-,31+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1

AuxInfo 1/1/N:42,43,1,2,3,4,5,6,7,17,18,19,21,20,24,25,26,30,29,23,22,16,28,27,31,13,8,9,10,12,34,11,14,15,32,33,35,40,39,38,36,37,41,44,46,47,45,48,51,52,53,49,50/F:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d9;d7s11;;d13;s13;s13;;;;;;;;s17;s18;s19;;;s20;s21;s22s23;;;s17;;s8s14s18s32;s9s19s33;s16s20s32s35;s21s22s33s34;s23s27s28s35;s31s37;;;s10s14;s11s27s41;s24s26s33;s25s28s32;d15;s30s34;s29s35;s41;s12s42;s15s43;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;s30;s31;s32;s33;s34;s35;s42;s42;s42;s43;s43;s43;s44;s51;s46;s47;/rC:;-.5,-.866,0;7.6924,5.3226,0;1,0,0;8.0014,4.3715,0;0,-1.7321,0;6.7142,5.5305,0;1.5,-.866,0;7.3322,3.6283,0;1,-1.7321,0;6.3541,3.8363,0;6.0451,4.7873,0;3.4962,-2.4752,0;2.5827,-2.0685,0;3.6008,-3.4697,0;4.3052,-1.8874,0;10.0729,1.2326,0;1.7045,-.1497,0;7.7458,3.5849,0;4.5097,-1.8439,0;7.6812,.3084,0;7.5413,.4637,0;5.8187,.2827,0;9.9684,2.2271,0;2.2045,.7163,0;8.7458,3.5849,0;4.8759,2.7623,0;3.9916,1.0962,0;5.5097,-1.8439,0;8.1812,-.5577,0;6.6278,.8705,0;3.2872,-.4862,0;8.2458,2.046,0;9.2639,.6448,0;5.0097,-.3051,0;2.4781,-1.0739,0;7.4368,2.6338,0;4.2007,-.8929,0;8.3503,1.0515,0;4.9052,.6894,0;6.5232,2.2271,0;3.6642,4.408,0;4.6188,-4.871,0;1.6691,-2.4752,0;5.8541,2.9702,0;9.0548,2.6338,0;3.1826,.5084,0;2.7917,-4.0575,0;9.1593,-.3497,0;5.8187,-.8929,0;5.5451,2.0192,0;4.3333,5.1512,0;4.5143,-3.8765,0;-.25,.433,0;-1,-.866,0;8.0269,5.6941,0;1.25,.433,0;8.4904,4.2675,0;-.25,-2.1651,0;6.5597,6.006,0;4.7859,-1.7496,0;4.5244,-2.3368,0;10.5535,1.3704,0;10.2921,.7832,0;1.3699,-.5213,0;1.3,.1441,0;7.2567,3.6888,0;7.7981,4.0821,0;4.562,-2.3412,0;4.0207,-1.9479,0;7.2767,.0145,0;7.3466,.6799,0;7.901,.1164,0;7.2617,.0492,0;6.1784,-.0646,0;5.5391,-.1318,0;10.0893,2.7122,0;10.4671,2.1922,0;1.7477,.9196,0;2.359,1.1918,0;8.6935,4.0821,0;9.2349,3.6888,0;4.3808,2.8319,0;4.8585,3.262,0;3.632,1.4435,0;4.2712,1.5107,0;5.9988,-1.9479,0;5.4575,-2.3412,0;8.3357,-1.0332,0;7.7244,-.761,0;6.68,.3732,0;3.2872,-.9862,0;7.789,1.8427,0;9.2116,1.142,0;4.553,-.1017,0;4.0358,4.0734,0;3.2926,4.7426,0;3.3296,4.0364,0;5.1161,-4.8187,0;4.1216,-4.9232,0;4.6711,-5.3682,0;1.5652,-2.9643,0;5.3906,1.5436,0;9.1071,2.1366,0;3.6394,.305,0;

Duplicates ChEBI10016_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10016_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10016_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10016_p7.sdf

Formula	C₄₃H₅₂N₄O₆
MW	720.91
InChIKey	IIMPGJMHQMBXKL-HAPQQBOTNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	105
Number_Heavy_Atoms	53
Number_Rings	13
Number_Bonds	117
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	10
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.06
logP	4.6696
PSA	98.37
MR	212.212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.45097
PM7_Total_Energy_ev	-8485.31152
PM7_Electronic_Energy_ev	-115801.47778
PM7_Dipole_Debye	14.20838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.594
PM7_LUMO_Energy_ev	-5.13
PM7_COSMO_Area_square_ang	587.96
PM7_COSMO_Volue_cubic_ang	837.41
PM7_Electron_Affinity_ev	5.13
PM7_Ionization_Energy_ev	12.594
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-8.862
PM7_Electronigativity_ev	8.862
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	10.521844051446946
OPENEYE_Name	methyl (1~{R},1'~{R},4'~{R},7'~{S},11'~{R},12~{R},13'~{R},16~{S},17~{R},17'~{R},19~{R},22~{R},24'~{R},25'~{S})-24'-hydroxy-19'-methoxy-spiro[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-17,15'-8-oxa-17-aza-4-azoniaheptacyclo[11.10.1.1^{1,4}.0^{7,11}.0^{17,24}.0^{18,23}.0^{11,25}]pentacosa-18(23),19,21-triene]-10-carboxylate
SMILES	c1ccc2c(c1)C34C(=C(CC56C3[NH+](CC4)CC7(C5OCC6)CC8CC91CCOC9CC[NH+]3C1C1(C8(N(C7)c4c1cccc4OC)O)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]2C[C@]45CCO[C@H]4CC[N@@H+]4[C@@H]5[C@@]5([C@]2(N(C1)c1c(OC)cccc51)O)CC4)cccc3
InChI	1/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/p+2/fC43H52N4O6/h45-46H/q+2
InChI_3D	1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/p+2/t25-,31+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1
AuxInfo	1/1/N:42,43,1,2,3,4,5,6,7,17,18,19,21,20,24,25,26,30,29,23,22,16,28,27,31,13,8,9,10,12,34,11,14,15,32,33,35,40,39,38,36,37,41,44,46,47,45,48,51,52,53,49,50/F:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d6s8;d9;d7s11;;d13;s13;s13;;;;;;;;s17;s18;s19;;;s20;s21;s22s23;;;s17;;s8s14s18s32;s9s19s33;s16s20s32s35;s21s22s33s34;s23s27s28s35;s31s37;;;s10s14;s11s27s41;s24s26s33;s25s28s32;d15;s30s34;s29s35;s41;s12s42;s15s43;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;s30;s31;s32;s33;s34;s35;s42;s42;s42;s43;s43;s43;s44;s51;s46;s47;/rC:;-.5,-.866,0;7.6924,5.3226,0;1,0,0;8.0014,4.3715,0;0,-1.7321,0;6.7142,5.5305,0;1.5,-.866,0;7.3322,3.6283,0;1,-1.7321,0;6.3541,3.8363,0;6.0451,4.7873,0;3.4962,-2.4752,0;2.5827,-2.0685,0;3.6008,-3.4697,0;4.3052,-1.8874,0;10.0729,1.2326,0;1.7045,-.1497,0;7.7458,3.5849,0;4.5097,-1.8439,0;7.6812,.3084,0;7.5413,.4637,0;5.8187,.2827,0;9.9684,2.2271,0;2.2045,.7163,0;8.7458,3.5849,0;4.8759,2.7623,0;3.9916,1.0962,0;5.5097,-1.8439,0;8.1812,-.5577,0;6.6278,.8705,0;3.2872,-.4862,0;8.2458,2.046,0;9.2639,.6448,0;5.0097,-.3051,0;2.4781,-1.0739,0;7.4368,2.6338,0;4.2007,-.8929,0;8.3503,1.0515,0;4.9052,.6894,0;6.5232,2.2271,0;3.6642,4.408,0;4.6188,-4.871,0;1.6691,-2.4752,0;5.8541,2.9702,0;9.0548,2.6338,0;3.1826,.5084,0;2.7917,-4.0575,0;9.1593,-.3497,0;5.8187,-.8929,0;5.5451,2.0192,0;4.3333,5.1512,0;4.5143,-3.8765,0;-.25,.433,0;-1,-.866,0;8.0269,5.6941,0;1.25,.433,0;8.4904,4.2675,0;-.25,-2.1651,0;6.5597,6.006,0;4.7859,-1.7496,0;4.5244,-2.3368,0;10.5535,1.3704,0;10.2921,.7832,0;1.3699,-.5213,0;1.3,.1441,0;7.2567,3.6888,0;7.7981,4.0821,0;4.562,-2.3412,0;4.0207,-1.9479,0;7.2767,.0145,0;7.3466,.6799,0;7.901,.1164,0;7.2617,.0492,0;6.1784,-.0646,0;5.5391,-.1318,0;10.0893,2.7122,0;10.4671,2.1922,0;1.7477,.9196,0;2.359,1.1918,0;8.6935,4.0821,0;9.2349,3.6888,0;4.3808,2.8319,0;4.8585,3.262,0;3.632,1.4435,0;4.2712,1.5107,0;5.9988,-1.9479,0;5.4575,-2.3412,0;8.3357,-1.0332,0;7.7244,-.761,0;6.68,.3732,0;3.2872,-.9862,0;7.789,1.8427,0;9.2116,1.142,0;4.553,-.1017,0;4.0358,4.0734,0;3.2926,4.7426,0;3.3296,4.0364,0;5.1161,-4.8187,0;4.1216,-4.9232,0;4.6711,-5.3682,0;1.5652,-2.9643,0;5.3906,1.5436,0;9.1071,2.1366,0;3.6394,.305,0;
Duplicates	ChEBI10016_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10016_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10016_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10016_p7.sdf