CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00570_p0 (618)

Formula C₄₆H₅₈N₄O₉

MW 810.99

InChIKey JXLYSJRDGCGARV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 59

Number_Rings 9

Number_Bonds 125

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.09

logP 3.9317

PSA 154.1

MR 232.524

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.20037

PM7_Total_Energy_ev -9833.38265

PM7_Electronic_Energy_ev -142487.44152

PM7_Dipole_Debye 3.52794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.775

PM7_LUMO_Energy_ev 0.137

PM7_COSMO_Area_square_ang 649.3

PM7_COSMO_Volue_cubic_ang 992.47

PM7_Electron_Affinity_ev -0.137

PM7_Ionization_Energy_ev 7.775

PM7_Energy_Gap_ev 7.912

PM7_Global_Hardness_ev 3.956

PM7_Global_Softness_ev 0.2527805864509606

PM7_Chemical_Potential_ev -3.819

PM7_Electronigativity_ev 3.819

PM7_Back_Donation_Energy_ev -0.989

PM7_Electrophilicity_ev 1.8433722194135491

OPENEYE_Name methyl (1~{R},8~{R},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-11-acetoxy-12-ethyl-4-[(1~{S},13~{S},15~{R},17~{S})-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C(CC4CC(CN(C4)CC3)(CC)O)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(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]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1

InChI 1/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3

InChI_3D 1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1

AuxInfo 1/0/N:40,39,38,41,42,43,44,46,45,1,2,15,3,4,20,16,22,21,25,26,5,6,24,23,27,28,19,29,7,10,8,9,11,12,13,14,30,31,32,17,18,37,35,34,33,36,47,48,50,49,53,51,52,55,54,56,57,58,59/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s7;d4s7;d6s8;s6d9;d10;;d15;;;;s10;s15;;;;s20;s22;;;s23s24s27;;;;s9s14s17s23;s8s22s30s31;s16s30s32;s18s31s32;s24s28;s19;;;;;;;s35s39;s37s40;s11s14;s12s31s41;s21s26s30;s25s27s28;d17;d18;d19;s36;s37;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;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;s54;s55;/rC:2.73,2.3076,0;2.7202,1.1784,0;1.7562,2.8837,0;1.7367,.6255,0;-1.4224,-1.0206,0;.586,-.8206,0;.7789,2.3244,0;-.8314,-1.8352,0;-1.0042,-.1,0;-.291,2.6817,0;.7691,1.1952,0;.1728,-1.7353,0;;-.9599,1.7748,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-2.6899,.5768,0;.7982,-4.168,0;1.0385,-6.0133,0;-.1826,3.7827,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-3.1698,1.9628,0;-4.2152,3.6178,0;-1.1093,4.7139,0;-2.532,-1.827,0;-2.2802,3.4062,0;-3.0666,5.1901,0;-3.3055,2.9536,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-1.0622,-4.8302,0;-2.0236,1.3224,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;-4.1001,4.7356,0;1.6754,-6.7842,0;-1.9387,-7.0752,0;-6.8434,4.5442,0;2.281,-3.0462,0;1.7179,1.6915,0;-4.3352,.0353,0;2.4219,-4.7709,0;-1.9338,-6.0752,0;-5.8458,4.6138,0;-.3042,.8577,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-2.1538,4.5293,0;-2.3773,-.3731,0;1.1463,-3.2306,0;1.3877,-5.0762,0;.1472,-5.2775,0;-4.3397,5.7065,0;.7227,1.5938,0;-3.6688,.781,0;1.436,-4.9382,0;.0524,-6.1794,0;3.1654,2.5534,0;3.1507,.9241,0;1.7598,3.3837,0;1.7317,.1255,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;.0821,4.2068,0;.2907,3.6216,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.3148,1.4843,0;-3.6682,2.0024,0;-4.4348,3.1685,0;-4.696,3.7553,0;-1.2936,5.1787,0;-.6911,4.988,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.7812,3.438,0;-2.1615,2.9205,0;-3.3452,5.6053,0;-2.7068,5.5373,0;-3.7348,2.6973,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-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;-6.8086,4.0455,0;-6.8782,5.043,0;-7.3422,4.5094,0;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;-3.9623,-.2979,0;-4.708,.3684,0;-4.6683,-.3376,0;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;-5.811,4.115,0;-5.8806,5.1126,0;-.4627,.3835,0;.639,-5.3681,0;-4.82,5.8454,0;

Duplicates DB00570_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00570_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00570_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00570_p0.sdf

Formula	C₄₆H₅₈N₄O₉
MW	810.99
InChIKey	JXLYSJRDGCGARV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	59
Number_Rings	9
Number_Bonds	125
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.09
logP	3.9317
PSA	154.1
MR	232.524
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.20037
PM7_Total_Energy_ev	-9833.38265
PM7_Electronic_Energy_ev	-142487.44152
PM7_Dipole_Debye	3.52794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.775
PM7_LUMO_Energy_ev	0.137
PM7_COSMO_Area_square_ang	649.3
PM7_COSMO_Volue_cubic_ang	992.47
PM7_Electron_Affinity_ev	-0.137
PM7_Ionization_Energy_ev	7.775
PM7_Energy_Gap_ev	7.912
PM7_Global_Hardness_ev	3.956
PM7_Global_Softness_ev	0.2527805864509606
PM7_Chemical_Potential_ev	-3.819
PM7_Electronigativity_ev	3.819
PM7_Back_Donation_Energy_ev	-0.989
PM7_Electrophilicity_ev	1.8433722194135491
OPENEYE_Name	methyl (1~{R},8~{R},9~{R},10~{S},11~{R},12~{R},16~{R},19~{R})-11-acetoxy-12-ethyl-4-[(1~{S},13~{S},15~{R},17~{S})-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C(CC4CC(CN(C4)CC3)(CC)O)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(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]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1
InChI	1/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3
InChI_3D	1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
AuxInfo	1/0/N:40,39,38,41,42,43,44,46,45,1,2,15,3,4,20,16,22,21,25,26,5,6,24,23,27,28,19,29,7,10,8,9,11,12,13,14,30,31,32,17,18,37,35,34,33,36,47,48,50,49,53,51,52,55,54,56,57,58,59/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;s7;d4s7;d6s8;s6d9;d10;;d15;;;;s10;s15;;;;s20;s22;;;s23s24s27;;;;s9s14s17s23;s8s22s30s31;s16s30s32;s18s31s32;s24s28;s19;;;;;;;s35s39;s37s40;s11s14;s12s31s41;s21s26s30;s25s27s28;d17;d18;d19;s36;s37;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;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;s54;s55;/rC:2.73,2.3076,0;2.7202,1.1784,0;1.7562,2.8837,0;1.7367,.6255,0;-1.4224,-1.0206,0;.586,-.8206,0;.7789,2.3244,0;-.8314,-1.8352,0;-1.0042,-.1,0;-.291,2.6817,0;.7691,1.1952,0;.1728,-1.7353,0;;-.9599,1.7748,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-2.6899,.5768,0;.7982,-4.168,0;1.0385,-6.0133,0;-.1826,3.7827,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-3.1698,1.9628,0;-4.2152,3.6178,0;-1.1093,4.7139,0;-2.532,-1.827,0;-2.2802,3.4062,0;-3.0666,5.1901,0;-3.3055,2.9536,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-1.0622,-4.8302,0;-2.0236,1.3224,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;-4.1001,4.7356,0;1.6754,-6.7842,0;-1.9387,-7.0752,0;-6.8434,4.5442,0;2.281,-3.0462,0;1.7179,1.6915,0;-4.3352,.0353,0;2.4219,-4.7709,0;-1.9338,-6.0752,0;-5.8458,4.6138,0;-.3042,.8577,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-2.1538,4.5293,0;-2.3773,-.3731,0;1.1463,-3.2306,0;1.3877,-5.0762,0;.1472,-5.2775,0;-4.3397,5.7065,0;.7227,1.5938,0;-3.6688,.781,0;1.436,-4.9382,0;.0524,-6.1794,0;3.1654,2.5534,0;3.1507,.9241,0;1.7598,3.3837,0;1.7317,.1255,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;.0821,4.2068,0;.2907,3.6216,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.3148,1.4843,0;-3.6682,2.0024,0;-4.4348,3.1685,0;-4.696,3.7553,0;-1.2936,5.1787,0;-.6911,4.988,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.7812,3.438,0;-2.1615,2.9205,0;-3.3452,5.6053,0;-2.7068,5.5373,0;-3.7348,2.6973,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-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;-6.8086,4.0455,0;-6.8782,5.043,0;-7.3422,4.5094,0;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;-3.9623,-.2979,0;-4.708,.3684,0;-4.6683,-.3376,0;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;-5.811,4.115,0;-5.8806,5.1126,0;-.4627,.3835,0;.639,-5.3681,0;-4.82,5.8454,0;
Duplicates	DB00570_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00570_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00570_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00570_p0.sdf