CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6430_p0 (2824)

Formula C₄₆H₅₆N₄O₉

MW 808.97

InChIKey LPGWZGMPDKDHEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 59

Number_Rings 10

Number_Bonds 124

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 13

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.9

logP 3.9481

PSA 146.4

MR 230.334

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.23336

PM7_Total_Energy_ev -9805.01691

PM7_Electronic_Energy_ev -140498.23777

PM7_Dipole_Debye 5.28205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.922

PM7_LUMO_Energy_ev -0.048

PM7_COSMO_Area_square_ang 637.71

PM7_COSMO_Volue_cubic_ang 974.65

PM7_Electron_Affinity_ev 0.048

PM7_Ionization_Energy_ev 7.922

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -3.985

PM7_Electronigativity_ev 3.985

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 2.016792608585217

OPENEYE_Name methyl (1~{S},13~{S},15~{R},16~{R},18~{S})-13-[(1~{R},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-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-17-oxa-1,11-diazapentacyclo[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(CC4CN(CC3)CC5(C4O5)CC)(c6cc7c(cc6OC)N(C8C79CCN1C9C(C=CC1)(C(C8(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC

Canonical_SMILES CC[C@@]12CN3CCc4c([C@@](C[C@@H]([C@H]2O1)C3)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C)[nH]c1c4cccc1

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

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/t27-,36-,37+,38-,39-,42-,43+,44-,45+,46+/m1/s1

AuxInfo 1/0/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/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.1217,2.3176,0;-2.0236,1.3224,0;-3.0326,2.7303,0;-1.1127,.9098,0;-1.4224,-1.0206,0;.586,-.8206,0;-3.8454,2.1477,0;-.8314,-1.8352,0;-1.0042,-.1,0;-3.7473,1.1526,0;-.2999,1.4923,0;.1728,-1.7353,0;;-2.8364,.7399,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-.6012,2.3418,0;.7982,-4.168,0;1.0385,-6.0133,0;-4.5601,.57,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-6.1857,-2.872,0;-5.3729,-.0125,0;-2.532,-1.827,0;-6.0877,-1.5902,0;-7.0966,-.1823,0;-6.9005,-2.1727,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-7.8114,-1.76,0;-1.0622,-4.8302,0;-2.0236,1.3224,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;-7.9095,-.7649,0;1.6754,-6.7842,0;-1.9387,-7.0752,0;-9.5114,1.4704,0;2.281,-3.0462,0;1.7179,1.6915,0;.1136,3.9195,0;2.4219,-4.7709,0;-1.9338,-6.0752,0;-8.9289,.6576,0;.611,1.0796,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-6.1858,-.595,0;.3097,1.9292,0;1.1463,-3.2306,0;1.3877,-5.0762,0;-8.7223,-1.3474,0;.1472,-5.2775,0;.7227,1.5938,0;-.6993,3.337,0;1.436,-4.9382,0;.0524,-6.1794,0;-1.7153,2.6089,0;-2.43,1.0312,0;-3.0816,3.2279,0;-1.0637,.4122,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-4.8514,.9765,0;-4.2689,.1636,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-5.8283,-3.2217,0;-6.5353,-3.2294,0;-5.0817,-.4189,0;-5.6642,.3939,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-5.6062,-1.4555,0;-5.8714,-2.041,0;-7.4541,.1673,0;-6.8144,.2304,0;-7.1828,-2.5854,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-8.0177,-2.2155,0;-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;-9.9178,1.1791,0;-9.105,1.7616,0;-9.8027,1.8768,0;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;-.1777,4.3259,0;.4048,3.5131,0;.52,4.2108,0;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;-9.3353,.3663,0;-8.5225,.9488,0;.66,.582,0;.639,-5.3681,0;

Duplicates ChEBI6430_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6430_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6430_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6430_p0.sdf

Formula	C₄₆H₅₆N₄O₉
MW	808.97
InChIKey	LPGWZGMPDKDHEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	59
Number_Rings	10
Number_Bonds	124
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	13
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.9
logP	3.9481
PSA	146.4
MR	230.334
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.23336
PM7_Total_Energy_ev	-9805.01691
PM7_Electronic_Energy_ev	-140498.23777
PM7_Dipole_Debye	5.28205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.922
PM7_LUMO_Energy_ev	-0.048
PM7_COSMO_Area_square_ang	637.71
PM7_COSMO_Volue_cubic_ang	974.65
PM7_Electron_Affinity_ev	0.048
PM7_Ionization_Energy_ev	7.922
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-3.985
PM7_Electronigativity_ev	3.985
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	2.016792608585217
OPENEYE_Name	methyl (1~{S},13~{S},15~{R},16~{R},18~{S})-13-[(1~{R},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-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-17-oxa-1,11-diazapentacyclo[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(CC4CN(CC3)CC5(C4O5)CC)(c6cc7c(cc6OC)N(C8C79CCN1C9C(C=CC1)(C(C8(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC
Canonical_SMILES	CC[C@@]12CN3CCc4c([C@@](C[C@@H]([C@H]2O1)C3)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C)[nH]c1c4cccc1
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
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/t27-,36-,37+,38-,39-,42-,43+,44-,45+,46+/m1/s1
AuxInfo	1/0/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/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.1217,2.3176,0;-2.0236,1.3224,0;-3.0326,2.7303,0;-1.1127,.9098,0;-1.4224,-1.0206,0;.586,-.8206,0;-3.8454,2.1477,0;-.8314,-1.8352,0;-1.0042,-.1,0;-3.7473,1.1526,0;-.2999,1.4923,0;.1728,-1.7353,0;;-2.8364,.7399,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-.6012,2.3418,0;.7982,-4.168,0;1.0385,-6.0133,0;-4.5601,.57,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-6.1857,-2.872,0;-5.3729,-.0125,0;-2.532,-1.827,0;-6.0877,-1.5902,0;-7.0966,-.1823,0;-6.9005,-2.1727,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-7.8114,-1.76,0;-1.0622,-4.8302,0;-2.0236,1.3224,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;-7.9095,-.7649,0;1.6754,-6.7842,0;-1.9387,-7.0752,0;-9.5114,1.4704,0;2.281,-3.0462,0;1.7179,1.6915,0;.1136,3.9195,0;2.4219,-4.7709,0;-1.9338,-6.0752,0;-8.9289,.6576,0;.611,1.0796,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-6.1858,-.595,0;.3097,1.9292,0;1.1463,-3.2306,0;1.3877,-5.0762,0;-8.7223,-1.3474,0;.1472,-5.2775,0;.7227,1.5938,0;-.6993,3.337,0;1.436,-4.9382,0;.0524,-6.1794,0;-1.7153,2.6089,0;-2.43,1.0312,0;-3.0816,3.2279,0;-1.0637,.4122,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-4.8514,.9765,0;-4.2689,.1636,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-5.8283,-3.2217,0;-6.5353,-3.2294,0;-5.0817,-.4189,0;-5.6642,.3939,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-5.6062,-1.4555,0;-5.8714,-2.041,0;-7.4541,.1673,0;-6.8144,.2304,0;-7.1828,-2.5854,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-8.0177,-2.2155,0;-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;-9.9178,1.1791,0;-9.105,1.7616,0;-9.8027,1.8768,0;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;-.1777,4.3259,0;.4048,3.5131,0;.52,4.2108,0;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;-9.3353,.3663,0;-8.5225,.9488,0;.66,.582,0;.639,-5.3681,0;
Duplicates	ChEBI6430_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6430_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6430_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6430_p0.sdf