CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185336 (2527115)

Formula C₄₇H₄₁N₃O₁₁

MW 823.85

InChIKey NCCILMFCBKQKBV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 61

Number_Rings 7

Number_Bonds 108

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 14

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 8.69

logP 7.33

PSA 163.6

MR 219.861

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.59627

PM7_Total_Energy_ev -10128.98877

PM7_Electronic_Energy_ev -123735.8327

PM7_Dipole_Debye 5.7708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 746.45

PM7_COSMO_Volue_cubic_ang 972.2

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 2.854827735478325

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-tribenzoyloxy-6-[4-[[2-methoxy-4-[(~{E})-prop-1-enyl]phenoxy]methyl]triazol-1-yl]tetrahydropyran-2-yl]methyl benzoate

SMILES c1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)c3ccccc3)n4cc(nn4)COc5ccc(cc5OC)C=CC)COC(=O)c6ccccc6)OC(=O)c7ccccc7

Canonical_SMILES C/C=C/c1ccc(c(c1)OC)OCc1nnn(c1)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H]([C@@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1

InChI 1/C47H41N3O11/c1-3-16-31-25-26-37(38(27-31)55-2)56-29-36-28-50(49-48-36)43-42(61-47(54)35-23-14-7-15-24-35)41(60-46(53)34-21-12-6-13-22-34)40(59-45(52)33-19-10-5-11-20-33)39(58-43)30-57-44(51)32-17-8-4-9-18-32/h3-28,39-43H,29-30H2,1-2H3

InChI_3D 1S/C47H41N3O11/c1-3-16-31-25-26-37(38(27-31)55-2)56-29-36-28-50(49-48-36)43-42(61-47(54)35-23-14-7-15-24-35)41(60-46(53)34-21-12-6-13-22-34)40(59-45(52)33-19-10-5-11-20-33)39(58-43)30-57-44(51)32-17-8-4-9-18-32/h3-28,39-43H,29-30H2,1-2H3/b16-3+/t39-,40+,41+,42-,43-/m1/s1

AuxInfo 1/0/N:44,45,34,4,2,1,3,11,12,7,8,5,6,9,10,33,19,20,15,16,13,14,17,18,21,22,23,24,46,47,29,28,26,25,27,32,30,31,42,40,39,41,43,38,36,35,37,48,49,50,54,52,51,53,56,57,61,55,59,58,60/E:(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;;d21;;;d13s14;d15s16;d17s18;d19s20;s21d23;s22;s23d30;d24;s29;w33;s25;s26;s27;s28;;s39;s39;s40;s41;s34;;s32;s42;s32;d48;s24s43s49;d35;d36;d37;d38;s42s43;s31s45;s30s46;s35s39;s36s40;s37s41;s38s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s33;s34;s39;s40;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;/rC:5.4989,5.9233,0;.4106,9.1385,0;5.2685,-.1016,0;-5.7959,6.8401,0;4.635,6.4271,0;5.5003,4.9233,0;-.459,8.6447,0;1.2759,8.6372,0;5.2728,.8984,0;4.4031,-.6029,0;-5.8032,5.8401,0;-4.9292,7.3388,0;3.7637,5.9257,0;4.6291,4.4219,0;-.4634,7.6395,0;1.2716,7.632,0;4.403,1.4023,0;3.5333,-.099,0;-4.9349,5.3337,0;-4.0608,6.8324,0;-3.2649,-1.4365,0;-2.2705,-1.5424,0;-3.4536,-3.1614,0;;3.7564,4.9206,0;.4019,7.1281,0;3.5288,.9061,0;-4.0593,5.8273,0;-3.8585,-2.2414,0;-1.8656,-2.4625,0;-2.4551,-3.2766,0;.3065,-.9518,0;-4.8524,-2.1311,0;-5.4448,-2.9368,0;2.8896,4.4219,0;.3975,6.1281,0;2.6635,1.4074,0;-3.1955,5.3235,0;.5075,4.0503,0;-.4782,3.8819,0;1.1507,3.2845,0;-.8243,2.9381,0;.8046,2.3408,0;-6.4387,-2.8266,0;-2.6434,-4.9984,0;-.2823,-1.76,0;-2.336,3.8197,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;2.8882,3.4219,0;1.2614,5.6243,0;1.7968,.9086,0;-2.3273,5.8197,0;-.1846,2.1628,0;-2.0522,-4.1919,0;-.8712,-2.5683,0;2.0243,4.9231,0;-.4706,5.6319,0;2.665,2.4074,0;-3.1998,4.3235,0;5.9322,6.1727,0;.4128,9.6385,0;5.7011,-.3522,0;-6.2279,7.092,0;4.6364,6.9271,0;5.9333,4.6733,0;-.8906,8.8972,0;1.7097,8.886,0;5.7065,1.1472,0;4.4031,-1.1029,0;-6.2377,5.5926,0;-4.9277,7.8388,0;3.3318,6.1776,0;4.6298,3.9219,0;-.8982,7.3927,0;1.7042,7.3814,0;4.4052,1.9023,0;3.1007,-.3497,0;-4.9386,4.8337,0;-3.6275,7.0818,0;-3.4663,-.9789,0;-1.9755,-1.1387,0;-3.7504,-3.5638,0;-.4756,.1543,0;-5.0532,-1.6732,0;-5.2441,-3.3947,0;.3381,4.5207,0;-.9703,3.9704,0;1.4723,3.6674,0;-1.1481,2.5571,0;1.297,2.2538,0;-6.4938,-3.3235,0;-6.3836,-2.3296,0;-6.9357,-2.7715,0;-3.0467,-4.7028,0;-2.2402,-5.294,0;-2.9391,-5.4016,0;-.6865,-1.4656,0;.1218,-2.0545,0;-2.0841,4.2517,0;-2.5879,3.3878,0;

Duplicates CHEMBL5185336

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185336.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185336.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185336.sdf

Formula	C₄₇H₄₁N₃O₁₁
MW	823.85
InChIKey	NCCILMFCBKQKBV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	61
Number_Rings	7
Number_Bonds	108
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	14
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	8.69
logP	7.33
PSA	163.6
MR	219.861
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.59627
PM7_Total_Energy_ev	-10128.98877
PM7_Electronic_Energy_ev	-123735.8327
PM7_Dipole_Debye	5.7708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	746.45
PM7_COSMO_Volue_cubic_ang	972.2
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	2.854827735478325
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-tribenzoyloxy-6-[4-[[2-methoxy-4-[(~{E})-prop-1-enyl]phenoxy]methyl]triazol-1-yl]tetrahydropyran-2-yl]methyl benzoate
SMILES	c1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)c3ccccc3)n4cc(nn4)COc5ccc(cc5OC)C=CC)COC(=O)c6ccccc6)OC(=O)c7ccccc7
Canonical_SMILES	C/C=C/c1ccc(c(c1)OC)OCc1nnn(c1)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H]([C@@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChI	1/C47H41N3O11/c1-3-16-31-25-26-37(38(27-31)55-2)56-29-36-28-50(49-48-36)43-42(61-47(54)35-23-14-7-15-24-35)41(60-46(53)34-21-12-6-13-22-34)40(59-45(52)33-19-10-5-11-20-33)39(58-43)30-57-44(51)32-17-8-4-9-18-32/h3-28,39-43H,29-30H2,1-2H3
InChI_3D	1S/C47H41N3O11/c1-3-16-31-25-26-37(38(27-31)55-2)56-29-36-28-50(49-48-36)43-42(61-47(54)35-23-14-7-15-24-35)41(60-46(53)34-21-12-6-13-22-34)40(59-45(52)33-19-10-5-11-20-33)39(58-43)30-57-44(51)32-17-8-4-9-18-32/h3-28,39-43H,29-30H2,1-2H3/b16-3+/t39-,40+,41+,42-,43-/m1/s1
AuxInfo	1/0/N:44,45,34,4,2,1,3,11,12,7,8,5,6,9,10,33,19,20,15,16,13,14,17,18,21,22,23,24,46,47,29,28,26,25,27,32,30,31,42,40,39,41,43,38,36,35,37,48,49,50,54,52,51,53,56,57,61,55,59,58,60/E:(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;;d21;;;d13s14;d15s16;d17s18;d19s20;s21d23;s22;s23d30;d24;s29;w33;s25;s26;s27;s28;;s39;s39;s40;s41;s34;;s32;s42;s32;d48;s24s43s49;d35;d36;d37;d38;s42s43;s31s45;s30s46;s35s39;s36s40;s37s41;s38s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s33;s34;s39;s40;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;/rC:5.4989,5.9233,0;.4106,9.1385,0;5.2685,-.1016,0;-5.7959,6.8401,0;4.635,6.4271,0;5.5003,4.9233,0;-.459,8.6447,0;1.2759,8.6372,0;5.2728,.8984,0;4.4031,-.6029,0;-5.8032,5.8401,0;-4.9292,7.3388,0;3.7637,5.9257,0;4.6291,4.4219,0;-.4634,7.6395,0;1.2716,7.632,0;4.403,1.4023,0;3.5333,-.099,0;-4.9349,5.3337,0;-4.0608,6.8324,0;-3.2649,-1.4365,0;-2.2705,-1.5424,0;-3.4536,-3.1614,0;;3.7564,4.9206,0;.4019,7.1281,0;3.5288,.9061,0;-4.0593,5.8273,0;-3.8585,-2.2414,0;-1.8656,-2.4625,0;-2.4551,-3.2766,0;.3065,-.9518,0;-4.8524,-2.1311,0;-5.4448,-2.9368,0;2.8896,4.4219,0;.3975,6.1281,0;2.6635,1.4074,0;-3.1955,5.3235,0;.5075,4.0503,0;-.4782,3.8819,0;1.1507,3.2845,0;-.8243,2.9381,0;.8046,2.3408,0;-6.4387,-2.8266,0;-2.6434,-4.9984,0;-.2823,-1.76,0;-2.336,3.8197,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;2.8882,3.4219,0;1.2614,5.6243,0;1.7968,.9086,0;-2.3273,5.8197,0;-.1846,2.1628,0;-2.0522,-4.1919,0;-.8712,-2.5683,0;2.0243,4.9231,0;-.4706,5.6319,0;2.665,2.4074,0;-3.1998,4.3235,0;5.9322,6.1727,0;.4128,9.6385,0;5.7011,-.3522,0;-6.2279,7.092,0;4.6364,6.9271,0;5.9333,4.6733,0;-.8906,8.8972,0;1.7097,8.886,0;5.7065,1.1472,0;4.4031,-1.1029,0;-6.2377,5.5926,0;-4.9277,7.8388,0;3.3318,6.1776,0;4.6298,3.9219,0;-.8982,7.3927,0;1.7042,7.3814,0;4.4052,1.9023,0;3.1007,-.3497,0;-4.9386,4.8337,0;-3.6275,7.0818,0;-3.4663,-.9789,0;-1.9755,-1.1387,0;-3.7504,-3.5638,0;-.4756,.1543,0;-5.0532,-1.6732,0;-5.2441,-3.3947,0;.3381,4.5207,0;-.9703,3.9704,0;1.4723,3.6674,0;-1.1481,2.5571,0;1.297,2.2538,0;-6.4938,-3.3235,0;-6.3836,-2.3296,0;-6.9357,-2.7715,0;-3.0467,-4.7028,0;-2.2402,-5.294,0;-2.9391,-5.4016,0;-.6865,-1.4656,0;.1218,-2.0545,0;-2.0841,4.2517,0;-2.5879,3.3878,0;
Duplicates	CHEMBL5185336
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185336.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185336.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185336.sdf