CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6430_p7 (2825)

Formula C₄₆H₅₈N₄O₉

MW 810.99

InChIKey LPGWZGMPDKDHEP-ILGJNHHANA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 117

Number_Heavy_Atoms 59

Number_Rings 10

Number_Bonds 126

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 13

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.9

logP 4.3765

PSA 148.8

MR 232.259

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.76165

PM7_Total_Energy_ev -9818.77028

PM7_Electronic_Energy_ev -141343.37217

PM7_Dipole_Debye 14.37544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.238

PM7_LUMO_Energy_ev -4.795

PM7_COSMO_Area_square_ang 650.35

PM7_COSMO_Volue_cubic_ang 972.61

PM7_Electron_Affinity_ev 4.795

PM7_Ionization_Energy_ev 12.238

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -8.5165

PM7_Electronigativity_ev 8.5165

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 9.744830343947333

OPENEYE_Name methyl (1~{S},13~{S},15~{R},16~{R},18~{S})-13-[(1~{S},8~{R},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-11-acetoxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-17-oxa-11-aza-1-azoniapentacyclo[13.4.1.0^{4,12}.0^{5,10}.0^{16,18}]icosa-4(12),5,7,9-tetraene-13-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C(CC4C[NH+](CC3)CC5(C4O5)CC)(c6cc7c(cc6OC)N(C8C79CC[NH+]1C9C(C=CC1)(C(C8(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC

Canonical_SMILES COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2C[N@H+](CCc5c1[nH]c1c5cccc1)C[C@]1([C@@H]2O1)CC)C(=O)OC)CC[N@H+]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1

InChI 1/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/p+2/fC46H58N4O9/h49-50H/q+2

InChI_3D 1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/p+2/t27-,36-,37+,38-,39-,42-,43+,44-,45+,46+/m1/s1

AuxInfo 1/1/N:39,40,38,41,42,43,44,45,46,1,2,15,3,4,20,16,22,21,24,25,5,6,23,26,27,19,28,7,10,8,9,11,12,13,14,31,29,30,32,17,18,35,37,34,33,36,47,48,50,49,53,51,52,55,56,57,58,59,54/F:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s7;d4s7;d6s8;s6d9;d10;;d15;;;;s10;s15;;;s20;s22;;;s23s26;;;s28;;s9s14s17s23;s8s22s29s30;s16s29s32;s18s30s32;s27s31;s19;;;;;;;s35s39;s37s40;s11s14;s12s30s41;s21s25s29;s24s26s27;d17;d18;d19;s31s37;s36;s13s42;s17s43;s18s44;s19s32;s1;s2;s3;s4;s5;s6;s15;s16;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s55;s49;s50;/rC:-1.6848,1.708,0;-1.5867,.7128,0;-2.5957,2.1207,0;-.6758,.3002,0;-1.4224,-1.0206,0;.586,-.8206,0;-3.4085,1.5381,0;-.8314,-1.8352,0;-1.0042,-.1,0;-3.3104,.543,0;.137,.8827,0;.1728,-1.7353,0;;-2.3995,.1303,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-.1643,1.7322,0;.7982,-4.168,0;1.0385,-6.0133,0;-4.1232,-.0396,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-7.2125,-2.9489,0;-4.9361,-.6221,0;-2.532,-1.827,0;-6.3134,-2.03,0;-6.1814,-.303,0;-7.3105,-1.9538,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-7.743,-1.0521,0;-1.0622,-4.8302,0;-1.5867,.7128,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;-7.1785,-.2268,0;1.6754,-6.7842,0;-1.9387,-7.0752,0;-6.9688,2.5152,0;2.281,-3.0462,0;1.7179,1.6915,0;.5505,3.3099,0;2.4219,-4.7709,0;-1.9338,-6.0752,0;-7.0451,1.5182,0;1.0479,.47,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-5.7489,-1.2046,0;.7466,1.3196,0;1.1463,-3.2306,0;1.3877,-5.0762,0;-8.1756,-.1505,0;.1472,-5.2775,0;.7227,1.5938,0;-.2624,2.7274,0;1.436,-4.9382,0;.0524,-6.1794,0;-1.2784,1.9993,0;-1.9931,.4216,0;-2.6447,2.6182,0;-.6268,-.1974,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-3.832,-.446,0;-4.4145,.3668,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-7.1634,-3.4465,0;-7.71,-2.998,0;-4.6448,-1.0285,0;-5.2273,-.2157,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-5.858,-2.2363,0;-6.4375,-2.5143,0;-6.2304,.1946,0;-5.6999,-.1683,0;-7.792,-2.0885,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-8.1939,-1.2684,0;-1.3862,-5.211,0;2.0608,-6.4658,0;1.2899,-7.1027,0;1.9938,-7.1697,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;-7.4674,2.5534,0;-6.4703,2.4771,0;-6.9307,3.0138,0;2.1718,-3.5342,0;2.3902,-2.5583,0;2.7689,-3.1554,0;1.7668,1.1939,0;1.669,2.1892,0;2.2155,1.7404,0;.2592,3.7163,0;.8417,2.9035,0;.9569,3.6012,0;2.5056,-5.2639,0;2.9149,-4.6873,0;2.3383,-4.278,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;-7.5436,1.5563,0;-6.5465,1.48,0;1.0969,-.0276,0;.639,-5.3681,0;-2.7936,-3.3076,0;-5.3915,-1.5543,0;

Duplicates ChEBI6430_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6430_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6430_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6430_p7.sdf

Formula	C₄₆H₅₈N₄O₉
MW	810.99
InChIKey	LPGWZGMPDKDHEP-ILGJNHHANA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	117
Number_Heavy_Atoms	59
Number_Rings	10
Number_Bonds	126
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	13
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.9
logP	4.3765
PSA	148.8
MR	232.259
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.76165
PM7_Total_Energy_ev	-9818.77028
PM7_Electronic_Energy_ev	-141343.37217
PM7_Dipole_Debye	14.37544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.238
PM7_LUMO_Energy_ev	-4.795
PM7_COSMO_Area_square_ang	650.35
PM7_COSMO_Volue_cubic_ang	972.61
PM7_Electron_Affinity_ev	4.795
PM7_Ionization_Energy_ev	12.238
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-8.5165
PM7_Electronigativity_ev	8.5165
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	9.744830343947333
OPENEYE_Name	methyl (1~{S},13~{S},15~{R},16~{R},18~{S})-13-[(1~{S},8~{R},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-11-acetoxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-17-oxa-11-aza-1-azoniapentacyclo[13.4.1.0^{4,12}.0^{5,10}.0^{16,18}]icosa-4(12),5,7,9-tetraene-13-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C(CC4C[NH+](CC3)CC5(C4O5)CC)(c6cc7c(cc6OC)N(C8C79CC[NH+]1C9C(C=CC1)(C(C8(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC
Canonical_SMILES	COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2C[N@H+](CCc5c1[nH]c1c5cccc1)C[C@]1([C@@H]2O1)CC)C(=O)OC)CC[N@H+]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1
InChI	1/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/p+2/fC46H58N4O9/h49-50H/q+2
InChI_3D	1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/p+2/t27-,36-,37+,38-,39-,42-,43+,44-,45+,46+/m1/s1
AuxInfo	1/1/N:39,40,38,41,42,43,44,45,46,1,2,15,3,4,20,16,22,21,24,25,5,6,23,26,27,19,28,7,10,8,9,11,12,13,14,31,29,30,32,17,18,35,37,34,33,36,47,48,50,49,53,51,52,55,56,57,58,59,54/F:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s7;d4s7;d6s8;s6d9;d10;;d15;;;;s10;s15;;;s20;s22;;;s23s26;;;s28;;s9s14s17s23;s8s22s29s30;s16s29s32;s18s30s32;s27s31;s19;;;;;;;s35s39;s37s40;s11s14;s12s30s41;s21s25s29;s24s26s27;d17;d18;d19;s31s37;s36;s13s42;s17s43;s18s44;s19s32;s1;s2;s3;s4;s5;s6;s15;s16;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s55;s49;s50;/rC:-1.6848,1.708,0;-1.5867,.7128,0;-2.5957,2.1207,0;-.6758,.3002,0;-1.4224,-1.0206,0;.586,-.8206,0;-3.4085,1.5381,0;-.8314,-1.8352,0;-1.0042,-.1,0;-3.3104,.543,0;.137,.8827,0;.1728,-1.7353,0;;-2.3995,.1303,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-.1643,1.7322,0;.7982,-4.168,0;1.0385,-6.0133,0;-4.1232,-.0396,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-7.2125,-2.9489,0;-4.9361,-.6221,0;-2.532,-1.827,0;-6.3134,-2.03,0;-6.1814,-.303,0;-7.3105,-1.9538,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-7.743,-1.0521,0;-1.0622,-4.8302,0;-1.5867,.7128,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;-7.1785,-.2268,0;1.6754,-6.7842,0;-1.9387,-7.0752,0;-6.9688,2.5152,0;2.281,-3.0462,0;1.7179,1.6915,0;.5505,3.3099,0;2.4219,-4.7709,0;-1.9338,-6.0752,0;-7.0451,1.5182,0;1.0479,.47,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-5.7489,-1.2046,0;.7466,1.3196,0;1.1463,-3.2306,0;1.3877,-5.0762,0;-8.1756,-.1505,0;.1472,-5.2775,0;.7227,1.5938,0;-.2624,2.7274,0;1.436,-4.9382,0;.0524,-6.1794,0;-1.2784,1.9993,0;-1.9931,.4216,0;-2.6447,2.6182,0;-.6268,-.1974,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-3.832,-.446,0;-4.4145,.3668,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-7.1634,-3.4465,0;-7.71,-2.998,0;-4.6448,-1.0285,0;-5.2273,-.2157,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-5.858,-2.2363,0;-6.4375,-2.5143,0;-6.2304,.1946,0;-5.6999,-.1683,0;-7.792,-2.0885,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-8.1939,-1.2684,0;-1.3862,-5.211,0;2.0608,-6.4658,0;1.2899,-7.1027,0;1.9938,-7.1697,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;-7.4674,2.5534,0;-6.4703,2.4771,0;-6.9307,3.0138,0;2.1718,-3.5342,0;2.3902,-2.5583,0;2.7689,-3.1554,0;1.7668,1.1939,0;1.669,2.1892,0;2.2155,1.7404,0;.2592,3.7163,0;.8417,2.9035,0;.9569,3.6012,0;2.5056,-5.2639,0;2.9149,-4.6873,0;2.3383,-4.278,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;-7.5436,1.5563,0;-6.5465,1.48,0;1.0969,-.0276,0;.639,-5.3681,0;-2.7936,-3.3076,0;-5.3915,-1.5543,0;
Duplicates	ChEBI6430_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6430_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6430_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6430_p7.sdf