CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187734_p0 (2529666)

Formula C₃₈H₄₄Cl₂N₂O₆

MW 695.68

InChIKey HYPRPTBUQISLIE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 48

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 6.4

logP 7.3992

PSA 107.38

MR 196.641

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.71456

PM7_Total_Energy_ev -7939.54456

PM7_Electronic_Energy_ev -96367.08821

PM7_Dipole_Debye 4.71065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -2.102

PM7_COSMO_Area_square_ang 568.11

PM7_COSMO_Volue_cubic_ang 830.25

PM7_Electron_Affinity_ev 2.102

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 6.451

PM7_Global_Hardness_ev 3.2255

PM7_Global_Softness_ev 0.3100294527980158

PM7_Chemical_Potential_ev -5.3275

PM7_Electronigativity_ev 5.3275

PM7_Back_Donation_Energy_ev -0.806375

PM7_Electrophilicity_ev 4.3996676871802824

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-[(2,4-dichlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.0^{5,13}]tridecan-6-yl]butanoate

SMILES c1cc(cc(c1CN2CC3CCCN4C3C(C2CCCC(=O)OC(C5=CC(=O)c6c(c(ccc6O)O)C5=O)CC=C(C)C)CCC4)Cl)Cl

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)Cc1ccc(cc1Cl)Cl

InChI 1/C38H44Cl2N2O6/c1-22(2)10-15-33(27-19-32(45)35-30(43)13-14-31(44)36(35)38(27)47)48-34(46)9-3-8-29-26-7-5-17-41-16-4-6-24(37(26)41)21-42(29)20-23-11-12-25(39)18-28(23)40/h10-14,18-19,24,26,29,33,37,43-44H,3-9,15-17,20-21H2,1-2H3

InChI_3D 1S/C38H44Cl2N2O6/c1-22(2)10-15-33(27-19-32(45)35-30(43)13-14-31(44)36(35)38(27)47)48-34(46)9-3-8-29-26-7-5-17-41-16-4-6-24(37(26)41)21-42(29)20-23-11-12-25(39)18-28(23)40/h10-14,18-19,24,26,29,33,37,43-44H,3-9,15-17,20-21H2,1-2H3/t24-,26+,29+,33-,37-/m1/s1

AuxInfo 1/0/N:31,32,37,20,21,22,23,36,35,17,1,4,2,3,34,24,25,5,13,33,26,18,8,27,11,28,16,12,30,9,10,14,38,19,6,7,29,15,47,48,39,40,44,45,41,43,42,46/E:(1,2)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s6;s1;s2d6;s3d7;s4d5;s5d8;;s6s13;s7;d13s15;;d17;;;;s20;s21;s20;s21;;s22s26;s23;s27s28;s28;s18;s18;s8;s17;s19;s30;s35s36;s16s34;s24s25s29;s26s30s33;d14;d15;d19;s9;s10;s19s38;s11;s12;s1;s2;s3;s4;s5;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:-.4826,3.9222,0;-.6019,11.3238,0;.1758,11.9615,0;-1.4825,3.9332,0;-1.4683,5.6683,0;.4996,9.9806,0;1.2764,10.6193,0;.0271,4.7886,0;-.4365,10.337,0;1.1187,11.6124,0;-1.978,4.8019,0;-.4632,5.666,0;1.6032,8.6383,0;.6634,8.994,0;2.217,10.2714,0;2.38,9.277,0;4.7225,10.5322,0;5.7092,10.695,0;4.2998,6.9515,0;;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;6.3435,9.9219,0;6.0615,11.6309,0;1.777,4.7692,0;4.3702,9.5963,0;3.9475,6.0156,0;3.2428,4.1439,0;3.5951,5.0798,0;4.0178,8.6604,0;1.7371,0,0;1.7576,3.0193,0;-.1099,8.36,0;2.9886,10.9076,0;5.2865,7.1143,0;-1.2099,9.7031,0;1.892,12.2465,0;3.6655,7.7246,0;-2.978,4.8085,0;.0438,6.528,0;-.2367,3.4868,0;-1.07,11.4994,0;.0931,12.4546,0;-1.736,3.5022,0;-1.7161,6.1026,0;1.6844,8.1449,0;4.4053,10.9187,0;-.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;3.1175,2.4134,0;5.9569,9.6048,0;6.73,10.2391,0;6.6606,9.5354,0;6.5294,11.4547,0;5.5936,11.807,0;6.2377,12.0988,0;2.277,4.7637,0;1.7825,5.2692,0;4.8381,9.4201,0;3.9022,9.7725,0;4.4154,5.8395,0;3.4795,6.1918,0;2.7749,4.32,0;3.7107,3.9677,0;4.0631,4.9036,0;3.1272,5.2559,0;4.4858,8.4843,0;-1.1288,9.2098,0;1.8107,12.7399,0;

Duplicates CHEMBL5187734_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187734_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187734_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187734_p0.sdf

Formula	C₃₈H₄₄Cl₂N₂O₆
MW	695.68
InChIKey	HYPRPTBUQISLIE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	48
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	6.4
logP	7.3992
PSA	107.38
MR	196.641
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.71456
PM7_Total_Energy_ev	-7939.54456
PM7_Electronic_Energy_ev	-96367.08821
PM7_Dipole_Debye	4.71065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-2.102
PM7_COSMO_Area_square_ang	568.11
PM7_COSMO_Volue_cubic_ang	830.25
PM7_Electron_Affinity_ev	2.102
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	6.451
PM7_Global_Hardness_ev	3.2255
PM7_Global_Softness_ev	0.3100294527980158
PM7_Chemical_Potential_ev	-5.3275
PM7_Electronigativity_ev	5.3275
PM7_Back_Donation_Energy_ev	-0.806375
PM7_Electrophilicity_ev	4.3996676871802824
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-[(2,4-dichlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.0^{5,13}]tridecan-6-yl]butanoate
SMILES	c1cc(cc(c1CN2CC3CCCN4C3C(C2CCCC(=O)OC(C5=CC(=O)c6c(c(ccc6O)O)C5=O)CC=C(C)C)CCC4)Cl)Cl
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)Cc1ccc(cc1Cl)Cl
InChI	1/C38H44Cl2N2O6/c1-22(2)10-15-33(27-19-32(45)35-30(43)13-14-31(44)36(35)38(27)47)48-34(46)9-3-8-29-26-7-5-17-41-16-4-6-24(37(26)41)21-42(29)20-23-11-12-25(39)18-28(23)40/h10-14,18-19,24,26,29,33,37,43-44H,3-9,15-17,20-21H2,1-2H3
InChI_3D	1S/C38H44Cl2N2O6/c1-22(2)10-15-33(27-19-32(45)35-30(43)13-14-31(44)36(35)38(27)47)48-34(46)9-3-8-29-26-7-5-17-41-16-4-6-24(37(26)41)21-42(29)20-23-11-12-25(39)18-28(23)40/h10-14,18-19,24,26,29,33,37,43-44H,3-9,15-17,20-21H2,1-2H3/t24-,26+,29+,33-,37-/m1/s1
AuxInfo	1/0/N:31,32,37,20,21,22,23,36,35,17,1,4,2,3,34,24,25,5,13,33,26,18,8,27,11,28,16,12,30,9,10,14,38,19,6,7,29,15,47,48,39,40,44,45,41,43,42,46/E:(1,2)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s6;s1;s2d6;s3d7;s4d5;s5d8;;s6s13;s7;d13s15;;d17;;;;s20;s21;s20;s21;;s22s26;s23;s27s28;s28;s18;s18;s8;s17;s19;s30;s35s36;s16s34;s24s25s29;s26s30s33;d14;d15;d19;s9;s10;s19s38;s11;s12;s1;s2;s3;s4;s5;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:-.4826,3.9222,0;-.6019,11.3238,0;.1758,11.9615,0;-1.4825,3.9332,0;-1.4683,5.6683,0;.4996,9.9806,0;1.2764,10.6193,0;.0271,4.7886,0;-.4365,10.337,0;1.1187,11.6124,0;-1.978,4.8019,0;-.4632,5.666,0;1.6032,8.6383,0;.6634,8.994,0;2.217,10.2714,0;2.38,9.277,0;4.7225,10.5322,0;5.7092,10.695,0;4.2998,6.9515,0;;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;6.3435,9.9219,0;6.0615,11.6309,0;1.777,4.7692,0;4.3702,9.5963,0;3.9475,6.0156,0;3.2428,4.1439,0;3.5951,5.0798,0;4.0178,8.6604,0;1.7371,0,0;1.7576,3.0193,0;-.1099,8.36,0;2.9886,10.9076,0;5.2865,7.1143,0;-1.2099,9.7031,0;1.892,12.2465,0;3.6655,7.7246,0;-2.978,4.8085,0;.0438,6.528,0;-.2367,3.4868,0;-1.07,11.4994,0;.0931,12.4546,0;-1.736,3.5022,0;-1.7161,6.1026,0;1.6844,8.1449,0;4.4053,10.9187,0;-.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;3.1175,2.4134,0;5.9569,9.6048,0;6.73,10.2391,0;6.6606,9.5354,0;6.5294,11.4547,0;5.5936,11.807,0;6.2377,12.0988,0;2.277,4.7637,0;1.7825,5.2692,0;4.8381,9.4201,0;3.9022,9.7725,0;4.4154,5.8395,0;3.4795,6.1918,0;2.7749,4.32,0;3.7107,3.9677,0;4.0631,4.9036,0;3.1272,5.2559,0;4.4858,8.4843,0;-1.1288,9.2098,0;1.8107,12.7399,0;
Duplicates	CHEMBL5187734_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187734_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187734_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187734_p0.sdf