CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199969 (2542964)

Formula C₄₅H₅₇N₃O₆

MW 735.96

InChIKey QBGMUGDRPPGCEF-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 54

Number_Rings 8

Number_Bonds 118

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.81

logP 9.0738

PSA 113.52

MR 207.038

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.52943

PM7_Total_Energy_ev -8626.0647

PM7_Electronic_Energy_ev -114870.91916

PM7_Dipole_Debye 4.94918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 642.34

PM7_COSMO_Volue_cubic_ang 928.8

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 3.078291504539559

OPENEYE_Name benzyl (1~{R},2~{S},5~{S},10~{S},14~{R},15~{R},22~{R},23~{R})-22-[(4-imidazol-1-yl-4-oxo-butanoyl)oxymethyl]-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-11,17(21),18-triene-5-carboxylate

SMILES c1ccc(cc1)COC(=O)C23CCC4(C(=CCC5C4(CCC6C5(Cc7cnoc7C6(C)COC(=O)CCC(=O)n8ccnc8)C)C)C2CC(CC3)(C)C)C

Canonical_SMILES O=C(OC[C@]1(C)c2oncc2C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OCc1ccccc1)C)C)CCC(=O)n1ccnc1

InChI 1/C45H57N3O6/c1-40(2)18-20-45(39(51)52-27-30-10-8-7-9-11-30)21-19-43(5)32(33(45)25-40)12-13-35-41(3)24-31-26-47-54-38(31)42(4,34(41)16-17-44(35,43)6)28-53-37(50)15-14-36(49)48-23-22-46-29-48/h7-12,22-23,26,29,33-35H,13-21,24-25,27-28H2,1-6H3

InChI_3D 1S/C45H57N3O6/c1-40(2)18-20-45(39(51)52-27-30-10-8-7-9-11-30)21-19-43(5)32(33(45)25-40)12-13-35-41(3)24-31-26-47-54-38(31)42(4,34(41)16-17-44(35,43)6)28-53-37(50)15-14-36(49)48-23-22-46-29-48/h7-12,22-23,26,29,33-35H,13-21,24-25,27-28H2,1-6H3/t33-,34+,35+,41-,42-,43+,44+,45-/m0/s1

AuxInfo 1/0/N:40,41,38,36,37,39,1,2,3,4,5,13,19,43,44,20,24,25,21,23,22,6,8,18,26,7,42,45,9,11,10,14,27,29,28,16,17,12,15,35,33,30,31,34,32,46,47,48,50,51,49,53,54,52/E:(1,2)(8,9)(10,11)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;;s7;d4s5;d10;;d13;;;;s10;s13;;;s21;;s20;s23;;s14s26;s19;s20;s12s29;s14s21;s15s22s23s27;s18s28s29;s24s28s31;s25s26;s30;s31;s33;s34;s35;s35;s11;s16;s17s43;s30;s6d9;d7;s8s9s16;d15;d16;d17;s12s47;s15s42;s17s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;/rC:11.19,8.7799,0;11.8362,8.0167,0;10.2049,8.6076,0;11.4938,7.0716,0;9.8625,7.6625,0;;3.7396,-1.0062,0;-.3065,.9519,0;1.3131,.9519,0;4.2682,-.1574,0;10.5053,6.8897,0;3.6242,.6077,0;8.2063,.5432,0;8.5469,1.4835,0;10.4681,4.2442,0;.4992,2.5426,0;3.095,4.0466,0;5.2527,.0178,0;7.2218,.3681,0;5.2899,2.6633,0;8.2435,3.1887,0;9.2281,3.3639,0;10.8566,2.774,0;6.2745,2.8384,0;11.5005,2.0089,0;10.1754,.8935,0;9.5315,1.6586,0;6.5778,1.1331,0;4.9493,1.723,0;3.9648,1.5479,0;7.903,2.2485,0;9.872,2.5988,0;5.5933,.958,0;6.9184,2.0734,0;11.16,1.0687,0;2.9797,1.72,0;8.8875,2.4237,0;5.9339,1.8982,0;7.5624,1.3083,0;12.8838,.7675,0;11.1626,-.6813,0;10.1647,5.9495,0;1.3644,3.0439,0;2.2297,3.5452,0;3.9633,2.5479,0;1.0014,0,0;2.7689,-.7658,0;.5007,1.5426,0;11.4526,4.4194,0;-.3676,3.0413,0;3.0934,5.0466,0;2.6976,.2317,0;9.8241,5.0093,0;3.9617,3.5479,0;11.3603,9.25,0;12.3283,8.105,0;9.8835,8.9906,0;11.8169,6.69,0;9.37,7.5764,0;-.2944,-.4041,0;3.9276,-1.4695,0;-.7821,1.1062,0;1.7888,1.1058,0;8.5283,.1607,0;5.7453,-.0683,0;5.2535,-.4822,0;7.3935,-.1015,0;6.7892,.1174,0;4.7974,2.7493,0;5.2892,3.1633,0;7.751,3.2748,0;8.2428,3.6887,0;9.0564,3.8335,0;9.6607,3.6145,0;10.6849,3.2436,0;11.2892,3.0246,0;6.1027,3.308,0;6.7071,3.0891,0;11.8214,2.3924,0;11.9339,1.7596,0;10.3471,.424,0;9.7428,.6429,0;10.0237,1.7462,0;6.4075,.663,0;4.779,1.2529,0;2.8937,1.2275,0;2.4872,1.8061,0;3.0658,2.2126,0;8.9751,1.9314,0;8.7999,2.9159,0;9.3798,2.5112,0;5.4638,2.0685,0;6.404,1.7279,0;6.1042,2.3683,0;7.9449,1.6303,0;7.1798,.9863,0;7.8844,.9258,0;12.9699,1.26,0;12.7978,.2749,0;13.3764,.6814,0;11.6626,-.6805,0;10.6626,-.6821,0;11.1634,-1.1813,0;10.6348,5.7792,0;9.6946,6.1198,0;1.6151,2.6113,0;1.1138,3.4766,0;1.979,3.9779,0;2.4804,3.1126,0;3.4633,2.5471,0;4.4633,2.5487,0;

Duplicates CHEMBL5199969

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199969.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199969.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199969.sdf

Formula	C₄₅H₅₇N₃O₆
MW	735.96
InChIKey	QBGMUGDRPPGCEF-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	54
Number_Rings	8
Number_Bonds	118
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.81
logP	9.0738
PSA	113.52
MR	207.038
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.52943
PM7_Total_Energy_ev	-8626.0647
PM7_Electronic_Energy_ev	-114870.91916
PM7_Dipole_Debye	4.94918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	642.34
PM7_COSMO_Volue_cubic_ang	928.8
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	3.078291504539559
OPENEYE_Name	benzyl (1~{R},2~{S},5~{S},10~{S},14~{R},15~{R},22~{R},23~{R})-22-[(4-imidazol-1-yl-4-oxo-butanoyl)oxymethyl]-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-11,17(21),18-triene-5-carboxylate
SMILES	c1ccc(cc1)COC(=O)C23CCC4(C(=CCC5C4(CCC6C5(Cc7cnoc7C6(C)COC(=O)CCC(=O)n8ccnc8)C)C)C2CC(CC3)(C)C)C
Canonical_SMILES	O=C(OC[C@]1(C)c2oncc2C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OCc1ccccc1)C)C)CCC(=O)n1ccnc1
InChI	1/C45H57N3O6/c1-40(2)18-20-45(39(51)52-27-30-10-8-7-9-11-30)21-19-43(5)32(33(45)25-40)12-13-35-41(3)24-31-26-47-54-38(31)42(4,34(41)16-17-44(35,43)6)28-53-37(50)15-14-36(49)48-23-22-46-29-48/h7-12,22-23,26,29,33-35H,13-21,24-25,27-28H2,1-6H3
InChI_3D	1S/C45H57N3O6/c1-40(2)18-20-45(39(51)52-27-30-10-8-7-9-11-30)21-19-43(5)32(33(45)25-40)12-13-35-41(3)24-31-26-47-54-38(31)42(4,34(41)16-17-44(35,43)6)28-53-37(50)15-14-36(49)48-23-22-46-29-48/h7-12,22-23,26,29,33-35H,13-21,24-25,27-28H2,1-6H3/t33-,34+,35+,41-,42-,43+,44+,45-/m0/s1
AuxInfo	1/0/N:40,41,38,36,37,39,1,2,3,4,5,13,19,43,44,20,24,25,21,23,22,6,8,18,26,7,42,45,9,11,10,14,27,29,28,16,17,12,15,35,33,30,31,34,32,46,47,48,50,51,49,53,54,52/E:(1,2)(8,9)(10,11)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;;s7;d4s5;d10;;d13;;;;s10;s13;;;s21;;s20;s23;;s14s26;s19;s20;s12s29;s14s21;s15s22s23s27;s18s28s29;s24s28s31;s25s26;s30;s31;s33;s34;s35;s35;s11;s16;s17s43;s30;s6d9;d7;s8s9s16;d15;d16;d17;s12s47;s15s42;s17s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;/rC:11.19,8.7799,0;11.8362,8.0167,0;10.2049,8.6076,0;11.4938,7.0716,0;9.8625,7.6625,0;;3.7396,-1.0062,0;-.3065,.9519,0;1.3131,.9519,0;4.2682,-.1574,0;10.5053,6.8897,0;3.6242,.6077,0;8.2063,.5432,0;8.5469,1.4835,0;10.4681,4.2442,0;.4992,2.5426,0;3.095,4.0466,0;5.2527,.0178,0;7.2218,.3681,0;5.2899,2.6633,0;8.2435,3.1887,0;9.2281,3.3639,0;10.8566,2.774,0;6.2745,2.8384,0;11.5005,2.0089,0;10.1754,.8935,0;9.5315,1.6586,0;6.5778,1.1331,0;4.9493,1.723,0;3.9648,1.5479,0;7.903,2.2485,0;9.872,2.5988,0;5.5933,.958,0;6.9184,2.0734,0;11.16,1.0687,0;2.9797,1.72,0;8.8875,2.4237,0;5.9339,1.8982,0;7.5624,1.3083,0;12.8838,.7675,0;11.1626,-.6813,0;10.1647,5.9495,0;1.3644,3.0439,0;2.2297,3.5452,0;3.9633,2.5479,0;1.0014,0,0;2.7689,-.7658,0;.5007,1.5426,0;11.4526,4.4194,0;-.3676,3.0413,0;3.0934,5.0466,0;2.6976,.2317,0;9.8241,5.0093,0;3.9617,3.5479,0;11.3603,9.25,0;12.3283,8.105,0;9.8835,8.9906,0;11.8169,6.69,0;9.37,7.5764,0;-.2944,-.4041,0;3.9276,-1.4695,0;-.7821,1.1062,0;1.7888,1.1058,0;8.5283,.1607,0;5.7453,-.0683,0;5.2535,-.4822,0;7.3935,-.1015,0;6.7892,.1174,0;4.7974,2.7493,0;5.2892,3.1633,0;7.751,3.2748,0;8.2428,3.6887,0;9.0564,3.8335,0;9.6607,3.6145,0;10.6849,3.2436,0;11.2892,3.0246,0;6.1027,3.308,0;6.7071,3.0891,0;11.8214,2.3924,0;11.9339,1.7596,0;10.3471,.424,0;9.7428,.6429,0;10.0237,1.7462,0;6.4075,.663,0;4.779,1.2529,0;2.8937,1.2275,0;2.4872,1.8061,0;3.0658,2.2126,0;8.9751,1.9314,0;8.7999,2.9159,0;9.3798,2.5112,0;5.4638,2.0685,0;6.404,1.7279,0;6.1042,2.3683,0;7.9449,1.6303,0;7.1798,.9863,0;7.8844,.9258,0;12.9699,1.26,0;12.7978,.2749,0;13.3764,.6814,0;11.6626,-.6805,0;10.6626,-.6821,0;11.1634,-1.1813,0;10.6348,5.7792,0;9.6946,6.1198,0;1.6151,2.6113,0;1.1138,3.4766,0;1.979,3.9779,0;2.4804,3.1126,0;3.4633,2.5471,0;4.4633,2.5487,0;
Duplicates	CHEMBL5199969
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199969.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199969.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199969.sdf