CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191447_p0 (2533773)

Formula C₃₈H₄₅BrN₂O₆

MW 705.69

InChIKey NHSHYKMYJNPZIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.97

logP 6.8549

PSA 107.38

MR 194.321

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.72749

PM7_Total_Energy_ev -7641.27762

PM7_Electronic_Energy_ev -92843.7053

PM7_Dipole_Debye 3.87319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -2.107

PM7_COSMO_Area_square_ang 558.73

PM7_COSMO_Volue_cubic_ang 815.31

PM7_Electron_Affinity_ev 2.107

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 6.36

PM7_Global_Hardness_ev 3.18

PM7_Global_Softness_ev 0.31446540880503143

PM7_Chemical_Potential_ev -5.287

PM7_Electronigativity_ev 5.287

PM7_Back_Donation_Energy_ev -0.795

PM7_Electrophilicity_ev 4.395026572327044

OPENEYE_Name [(1~{R})-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 4-[(1~{R},5~{S},6~{S},7~{R},9~{R},13~{R})-7-[(2-bromophenyl)methyl]-1,7-diazatricyclo[7.3.1.0^{5,13}]tridecan-6-yl]butanoate

SMILES c1ccc(c(c1)CN2CC3CCCN4C3C(C2CCCC(=O)OC(C5=CC(=O)c6c(c(ccc6O)O)C5=O)CC=C(C)C)CCC4)Br

Canonical_SMILES O=C(O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)CCC[C@@H]1N(C[C@@H]2[C@@H]3[C@H]1CCCN3CCC2)Cc1ccccc1Br

InChI 1/C38H45BrN2O6/c1-23(2)14-17-33(27-20-32(44)35-30(42)15-16-31(43)36(35)38(27)46)47-34(45)13-5-12-29-26-10-7-19-40-18-6-9-25(37(26)40)22-41(29)21-24-8-3-4-11-28(24)39/h3-4,8,11,14-16,20,25-26,29,33,37,42-43H,5-7,9-10,12-13,17-19,21-22H2,1-2H3

InChI_3D 1S/C38H45BrN2O6/c1-23(2)14-17-33(27-20-32(44)35-30(42)15-16-31(43)36(35)38(27)46)47-34(45)13-5-12-29-26-10-7-19-40-18-6-9-25(37(26)40)22-41(29)21-24-8-3-4-11-28(24)39/h3-4,8,11,14-16,20,25-26,29,33,37,42-43H,5-7,9-10,12-13,17-19,21-22H2,1-2H3/t25-,26+,29+,33-,37-/m1/s1

AuxInfo 1/0/N:31,32,1,2,37,20,21,3,22,23,6,36,35,17,4,5,34,24,25,13,33,26,18,9,27,28,16,12,30,10,11,14,38,19,7,8,29,15,47,39,40,44,45,41,43,42,46/E:(1,2)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;d3;s4d7;s5d8;d6s9;;s7s13;s8;d13s15;;d17;;;;s20;s21;s20;s21;;s22s26;s23;s27s28;s28;s18;s18;s9;s17;s19;s30;s35s36;s16s34;s24s25s29;s26s30s33;d14;d15;d19;s10;s11;s19s38;s12;s1;s2;s3;s4;s5;s6;s13;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s44;s45;/rC:2.6684,6.5095,0;1.8109,7.0241,0;2.6573,5.5095,0;13.2013,.5096,0;12.8683,1.4586,0;.9334,6.5338,0;11.5621,-.0654,0;11.2304,.8841,0;1.7798,5.0192,0;12.5471,-.2474,0;11.8813,1.6505,0;.9134,5.5288,0;9.9216,-.6385,0;10.9094,-.823,0;10.2461,1.0757,0;9.5899,.3109,0;7.4995,-1.33,0;6.5558,-1.6607,0;6.5569,1.7645,0;;3.4805,-.0074,0;0,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;2.6039,-.5053,0;.8761,2.5245,0;.8707,1.5185,0;2.6132,1.498,0;1.7393,1.0052,0;2.6262,2.5061,0;6.3704,-2.6434,0;5.7975,-1.0088,0;1.7687,4.0192,0;7.6849,-.3473,0;5.5742,1.9499,0;3.6089,2.3207,0;4.5915,2.1353,0;7.8703,.6354,0;1.7371,0,0;1.7576,3.0193,0;11.2405,-1.7666,0;9.9176,2.0202,0;7.2087,2.5228,0;12.8784,-1.1909,0;11.5503,2.5941,0;6.8876,.8208,0;.0404,5.041,0;3.1049,6.7534,0;1.8187,7.524,0;3.0871,5.2541,0;13.6925,.4164,0;13.1953,1.8369,0;.5047,6.7911,0;9.5958,-1.0178,0;7.8786,-1.6559,0;-.1701,-.4702,0;-.4925,.0863,0;3.9733,.0769,0;3.6486,-.4783,0;-.4922,.9211,0;-.1729,1.4781,0;3.6547,1.4717,0;3.9771,.9141,0;1.1923,-.8822,0;.55,-.8829,0;2.923,-.8903,0;2.2805,-.8867,0;.383,2.4414,0;.7097,2.996,0;.8696,1.0185,0;2.6121,.998,0;1.7444,1.5052,0;2.8024,2.974,0;6.8617,-2.7361,0;5.879,-2.5507,0;6.2777,-3.1347,0;5.4715,-1.388,0;5.4183,-.6829,0;6.1234,-.6297,0;2.2687,4.0137,0;1.2687,4.0248,0;8.1762,-.44,0;7.1935,-.2546,0;5.6669,2.4412,0;5.4815,1.4586,0;3.5162,1.8294,0;3.7016,2.812,0;4.6842,2.6266,0;4.4988,1.644,0;7.963,1.1267,0;12.5527,-1.5702,0;11.8761,2.9734,0;

Duplicates CHEMBL5191447_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191447_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191447_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191447_p0.sdf

Formula	C₃₈H₄₅BrN₂O₆
MW	705.69
InChIKey	NHSHYKMYJNPZIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.97
logP	6.8549
PSA	107.38
MR	194.321
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.72749
PM7_Total_Energy_ev	-7641.27762
PM7_Electronic_Energy_ev	-92843.7053
PM7_Dipole_Debye	3.87319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-2.107
PM7_COSMO_Area_square_ang	558.73
PM7_COSMO_Volue_cubic_ang	815.31
PM7_Electron_Affinity_ev	2.107
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	6.36
PM7_Global_Hardness_ev	3.18
PM7_Global_Softness_ev	0.31446540880503143
PM7_Chemical_Potential_ev	-5.287
PM7_Electronigativity_ev	5.287
PM7_Back_Donation_Energy_ev	-0.795
PM7_Electrophilicity_ev	4.395026572327044
OPENEYE_Name	[(1~{R})-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 4-[(1~{R},5~{S},6~{S},7~{R},9~{R},13~{R})-7-[(2-bromophenyl)methyl]-1,7-diazatricyclo[7.3.1.0^{5,13}]tridecan-6-yl]butanoate
SMILES	c1ccc(c(c1)CN2CC3CCCN4C3C(C2CCCC(=O)OC(C5=CC(=O)c6c(c(ccc6O)O)C5=O)CC=C(C)C)CCC4)Br
Canonical_SMILES	O=C(O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)CCC[C@@H]1N(C[C@@H]2[C@@H]3[C@H]1CCCN3CCC2)Cc1ccccc1Br
InChI	1/C38H45BrN2O6/c1-23(2)14-17-33(27-20-32(44)35-30(42)15-16-31(43)36(35)38(27)46)47-34(45)13-5-12-29-26-10-7-19-40-18-6-9-25(37(26)40)22-41(29)21-24-8-3-4-11-28(24)39/h3-4,8,11,14-16,20,25-26,29,33,37,42-43H,5-7,9-10,12-13,17-19,21-22H2,1-2H3
InChI_3D	1S/C38H45BrN2O6/c1-23(2)14-17-33(27-20-32(44)35-30(42)15-16-31(43)36(35)38(27)46)47-34(45)13-5-12-29-26-10-7-19-40-18-6-9-25(37(26)40)22-41(29)21-24-8-3-4-11-28(24)39/h3-4,8,11,14-16,20,25-26,29,33,37,42-43H,5-7,9-10,12-13,17-19,21-22H2,1-2H3/t25-,26+,29+,33-,37-/m1/s1
AuxInfo	1/0/N:31,32,1,2,37,20,21,3,22,23,6,36,35,17,4,5,34,24,25,13,33,26,18,9,27,28,16,12,30,10,11,14,38,19,7,8,29,15,47,39,40,44,45,41,43,42,46/E:(1,2)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;d3;s4d7;s5d8;d6s9;;s7s13;s8;d13s15;;d17;;;;s20;s21;s20;s21;;s22s26;s23;s27s28;s28;s18;s18;s9;s17;s19;s30;s35s36;s16s34;s24s25s29;s26s30s33;d14;d15;d19;s10;s11;s19s38;s12;s1;s2;s3;s4;s5;s6;s13;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s44;s45;/rC:2.6684,6.5095,0;1.8109,7.0241,0;2.6573,5.5095,0;13.2013,.5096,0;12.8683,1.4586,0;.9334,6.5338,0;11.5621,-.0654,0;11.2304,.8841,0;1.7798,5.0192,0;12.5471,-.2474,0;11.8813,1.6505,0;.9134,5.5288,0;9.9216,-.6385,0;10.9094,-.823,0;10.2461,1.0757,0;9.5899,.3109,0;7.4995,-1.33,0;6.5558,-1.6607,0;6.5569,1.7645,0;;3.4805,-.0074,0;0,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;2.6039,-.5053,0;.8761,2.5245,0;.8707,1.5185,0;2.6132,1.498,0;1.7393,1.0052,0;2.6262,2.5061,0;6.3704,-2.6434,0;5.7975,-1.0088,0;1.7687,4.0192,0;7.6849,-.3473,0;5.5742,1.9499,0;3.6089,2.3207,0;4.5915,2.1353,0;7.8703,.6354,0;1.7371,0,0;1.7576,3.0193,0;11.2405,-1.7666,0;9.9176,2.0202,0;7.2087,2.5228,0;12.8784,-1.1909,0;11.5503,2.5941,0;6.8876,.8208,0;.0404,5.041,0;3.1049,6.7534,0;1.8187,7.524,0;3.0871,5.2541,0;13.6925,.4164,0;13.1953,1.8369,0;.5047,6.7911,0;9.5958,-1.0178,0;7.8786,-1.6559,0;-.1701,-.4702,0;-.4925,.0863,0;3.9733,.0769,0;3.6486,-.4783,0;-.4922,.9211,0;-.1729,1.4781,0;3.6547,1.4717,0;3.9771,.9141,0;1.1923,-.8822,0;.55,-.8829,0;2.923,-.8903,0;2.2805,-.8867,0;.383,2.4414,0;.7097,2.996,0;.8696,1.0185,0;2.6121,.998,0;1.7444,1.5052,0;2.8024,2.974,0;6.8617,-2.7361,0;5.879,-2.5507,0;6.2777,-3.1347,0;5.4715,-1.388,0;5.4183,-.6829,0;6.1234,-.6297,0;2.2687,4.0137,0;1.2687,4.0248,0;8.1762,-.44,0;7.1935,-.2546,0;5.6669,2.4412,0;5.4815,1.4586,0;3.5162,1.8294,0;3.7016,2.812,0;4.6842,2.6266,0;4.4988,1.644,0;7.963,1.1267,0;12.5527,-1.5702,0;11.8761,2.9734,0;
Duplicates	CHEMBL5191447_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191447_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191447_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191447_p0.sdf