CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199315 (2542272)

Formula C₃₆H₃₈BrNO₁₄

MW 788.6

InChIKey IDMFQGHVBQENED-GLAYEKRENA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 15

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.11

logP 4.0793

PSA 188.29

MR 183.719

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -523.15008

PM7_Total_Energy_ev -9477.79693

PM7_Electronic_Energy_ev -106590.35471

PM7_Dipole_Debye 5.60102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 664.42

PM7_COSMO_Volue_cubic_ang 855.43

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 3.2337231066251184

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-4-[(4-bromo-1-naphthyl)carbamoyl]-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1ccc2c(c1)c(ccc2Br)NC(=O)C3=COC(C4C3CC=C4COC(=O)C)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)Nc1ccc(c2c1cccc2)Br)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C36H38BrNO14/c1-17(39)45-14-22-10-11-25-26(34(44)38-28-13-12-27(37)23-8-6-7-9-24(23)28)15-47-35(30(22)25)52-36-33(50-21(5)43)32(49-20(4)42)31(48-19(3)41)29(51-36)16-46-18(2)40/h6-10,12-13,15,25,29-33,35-36H,11,14,16H2,1-5H3,(H,38,44)/f/h38H

InChI_3D 1S/C36H38BrNO14/c1-17(39)45-14-22-10-11-25-26(34(44)38-28-13-12-27(37)23-8-6-7-9-24(23)28)15-47-35(30(22)25)52-36-33(50-21(5)43)32(49-20(4)42)31(48-19(3)41)29(51-36)16-46-18(2)40/h6-10,12-13,15,25,29-33,35-36H,11,14,16H2,1-5H3,(H,38,44)/t25-,29-,30-,31-,32+,33-,35+,36+/m1/s1

AuxInfo 1/1/N:33,34,31,30,32,2,1,4,3,11,21,6,5,35,12,36,19,20,17,16,18,14,8,7,22,13,10,9,27,23,25,24,26,15,28,29,52,37,42,43,40,39,41,38,49,50,44,47,46,48,45,51/F:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;;d12;d11;s13;;;;;;s11;s13s21;s14s22;;s24;s24;s25;s23;s26;s16;s17;s18;s19;s20;s14;s27;s9s15;d15;d16;d17;d18;d19;d20;s12s28;s27s29;s16s24;s17s25;s18s26;s19s35;s20s36;s28s29;s10;s1;s2;s3;s4;s5;s6;s11;s12;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;/rC:-2.6019,3.5065,0;-2.602,4.5122,0;-1.7339,3.0088,0;-1.7342,5.0201,0;.8729,3.5091,0;.8715,4.5148,0;-.8648,3.5067,0;-.8662,4.5124,0;.002,3.0079,0;-.0009,5.0192,0;3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,1.5079,0;-3.6567,-4.9927,0;-.7363,-6.7458,0;-2.8679,-1.7142,0;4.697,-2.6297,0;2.1036,-6.6039,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-1.2894,-4.5362,0;-.4265,-5.0416,0;-1.2889,-3.5362,0;.4457,-4.542,0;.868,-1.5037,0;-.4167,-3.0365,0;-3.317,-5.9332,0;-1.3832,-7.5084,0;-3.2077,-.7737,0;5.648,-2.3207,0;2.4406,-7.5454,0;3.0028,-2.2695,0;.7827,-5.4835,0;.002,2.0079,0;1.734,2.0079,0;-4.6411,-4.8166,0;.2475,-6.9246,0;-3.5125,-2.4787,0;4.489,-3.6078,0;2.7504,-5.8413,0;0,-1.0058,0;.455,-3.5369,0;-3.0121,-4.2282,0;-1.0734,-5.8043,0;-1.8835,-1.8903,0;3.9538,-1.9605,0;1.1197,-6.425,0;.2256,-2.2701,0;-.0037,6.0192,0;-3.0345,3.2558,0;-3.0358,4.7609,0;-1.734,2.5088,0;-1.7342,5.5201,0;1.3059,3.2591,0;1.3044,4.765,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.7873,-1.5045,0;-1.4625,-5.0053,0;-.1068,-5.4261,0;-1.7815,-3.6223,0;.9387,-4.4588,0;1.1887,-1.8873,0;-.7376,-2.653,0;-3.7872,-6.1031,0;-2.8467,-5.7633,0;-3.1471,-6.4034,0;-1.7645,-7.185,0;-1.0019,-7.8318,0;-1.7066,-7.8897,0;-3.6779,-.9436,0;-2.7374,-.6039,0;-3.3775,-.3035,0;5.8025,-2.7962,0;5.4935,-1.8452,0;6.1236,-2.1662,0;1.9698,-7.7139,0;2.9113,-7.3769,0;2.6091,-8.0162,0;3.1573,-2.745,0;2.5272,-2.424,0;1.2535,-5.315,0;.3119,-5.652,0;-.431,1.7579,0;

Duplicates CHEMBL5199315

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199315.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199315.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199315.sdf

Formula	C₃₆H₃₈BrNO₁₄
MW	788.6
InChIKey	IDMFQGHVBQENED-GLAYEKRENA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	15
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.11
logP	4.0793
PSA	188.29
MR	183.719
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-523.15008
PM7_Total_Energy_ev	-9477.79693
PM7_Electronic_Energy_ev	-106590.35471
PM7_Dipole_Debye	5.60102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	664.42
PM7_COSMO_Volue_cubic_ang	855.43
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	3.2337231066251184
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-4-[(4-bromo-1-naphthyl)carbamoyl]-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1ccc2c(c1)c(ccc2Br)NC(=O)C3=COC(C4C3CC=C4COC(=O)C)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)Nc1ccc(c2c1cccc2)Br)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C36H38BrNO14/c1-17(39)45-14-22-10-11-25-26(34(44)38-28-13-12-27(37)23-8-6-7-9-24(23)28)15-47-35(30(22)25)52-36-33(50-21(5)43)32(49-20(4)42)31(48-19(3)41)29(51-36)16-46-18(2)40/h6-10,12-13,15,25,29-33,35-36H,11,14,16H2,1-5H3,(H,38,44)/f/h38H
InChI_3D	1S/C36H38BrNO14/c1-17(39)45-14-22-10-11-25-26(34(44)38-28-13-12-27(37)23-8-6-7-9-24(23)28)15-47-35(30(22)25)52-36-33(50-21(5)43)32(49-20(4)42)31(48-19(3)41)29(51-36)16-46-18(2)40/h6-10,12-13,15,25,29-33,35-36H,11,14,16H2,1-5H3,(H,38,44)/t25-,29-,30-,31-,32+,33-,35+,36+/m1/s1
AuxInfo	1/1/N:33,34,31,30,32,2,1,4,3,11,21,6,5,35,12,36,19,20,17,16,18,14,8,7,22,13,10,9,27,23,25,24,26,15,28,29,52,37,42,43,40,39,41,38,49,50,44,47,46,48,45,51/F:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;;d12;d11;s13;;;;;;s11;s13s21;s14s22;;s24;s24;s25;s23;s26;s16;s17;s18;s19;s20;s14;s27;s9s15;d15;d16;d17;d18;d19;d20;s12s28;s27s29;s16s24;s17s25;s18s26;s19s35;s20s36;s28s29;s10;s1;s2;s3;s4;s5;s6;s11;s12;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;/rC:-2.6019,3.5065,0;-2.602,4.5122,0;-1.7339,3.0088,0;-1.7342,5.0201,0;.8729,3.5091,0;.8715,4.5148,0;-.8648,3.5067,0;-.8662,4.5124,0;.002,3.0079,0;-.0009,5.0192,0;3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,1.5079,0;-3.6567,-4.9927,0;-.7363,-6.7458,0;-2.8679,-1.7142,0;4.697,-2.6297,0;2.1036,-6.6039,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-1.2894,-4.5362,0;-.4265,-5.0416,0;-1.2889,-3.5362,0;.4457,-4.542,0;.868,-1.5037,0;-.4167,-3.0365,0;-3.317,-5.9332,0;-1.3832,-7.5084,0;-3.2077,-.7737,0;5.648,-2.3207,0;2.4406,-7.5454,0;3.0028,-2.2695,0;.7827,-5.4835,0;.002,2.0079,0;1.734,2.0079,0;-4.6411,-4.8166,0;.2475,-6.9246,0;-3.5125,-2.4787,0;4.489,-3.6078,0;2.7504,-5.8413,0;0,-1.0058,0;.455,-3.5369,0;-3.0121,-4.2282,0;-1.0734,-5.8043,0;-1.8835,-1.8903,0;3.9538,-1.9605,0;1.1197,-6.425,0;.2256,-2.2701,0;-.0037,6.0192,0;-3.0345,3.2558,0;-3.0358,4.7609,0;-1.734,2.5088,0;-1.7342,5.5201,0;1.3059,3.2591,0;1.3044,4.765,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.7873,-1.5045,0;-1.4625,-5.0053,0;-.1068,-5.4261,0;-1.7815,-3.6223,0;.9387,-4.4588,0;1.1887,-1.8873,0;-.7376,-2.653,0;-3.7872,-6.1031,0;-2.8467,-5.7633,0;-3.1471,-6.4034,0;-1.7645,-7.185,0;-1.0019,-7.8318,0;-1.7066,-7.8897,0;-3.6779,-.9436,0;-2.7374,-.6039,0;-3.3775,-.3035,0;5.8025,-2.7962,0;5.4935,-1.8452,0;6.1236,-2.1662,0;1.9698,-7.7139,0;2.9113,-7.3769,0;2.6091,-8.0162,0;3.1573,-2.745,0;2.5272,-2.424,0;1.2535,-5.315,0;.3119,-5.652,0;-.431,1.7579,0;
Duplicates	CHEMBL5199315
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199315.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199315.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199315.sdf