CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187908_t0 (2529848)

Formula C₃₅H₄₄BrN₃O₆

MW 682.65

InChIKey AYDTWEFZQNHSRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.1

logP 8.5284

PSA 131.08

MR 176.738

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.01431

PM7_Total_Energy_ev -7441.94087

PM7_Electronic_Energy_ev -86901.51455

PM7_Dipole_Debye 13.46597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -1.269

PM7_COSMO_Area_square_ang 558.33

PM7_COSMO_Volue_cubic_ang 774.03

PM7_Electron_Affinity_ev 1.269

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 3.3117409427748044

OPENEYE_Name 3-(2-bromo-4-nitro-imidazol-1-yl)propyl (2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-10-hydroxy-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-11-oxo-1,3,4,5,6,13,14,14~{b}-octahydropicene-2-carboxylate

SMILES c1c(nc(n1CCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C)Br)[N+](=O)[O-]

Canonical_SMILES O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)OCCCn2cc(nc2Br)[N](=O)O)C)C)C(=C1O)C

InChI 1/C35H44BrN3O6/c1-21-22-8-9-25-33(4,23(22)18-24(40)28(21)41)13-15-35(6)26-19-32(3,11-10-31(26,2)12-14-34(25,35)5)29(42)45-17-7-16-38-20-27(39(43)44)37-30(38)36/h8-9,18,20,26,41H,7,10-17,19H2,1-6H3

InChI_3D 1S/C35H45BrN3O6/c1-21-22-8-9-25-33(4,23(22)18-24(40)28(21)41)13-15-35(6)26-19-32(3,11-10-31(26,2)12-14-34(25,35)5)29(42)45-17-7-16-38-20-27(39(43)44)37-30(38)36/h8-9,18,20,26,41H,7,10-17,19H2,1-6H3,(H,43,44)/t26-,31-,32-,33+,34-,35+/m1/s1

AuxInfo 1/0/N:27,31,30,28,29,32,33,4,5,19,16,18,14,15,17,34,35,6,20,1,9,7,8,12,11,21,2,10,13,3,25,24,22,23,26,45,36,37,38,40,43,41,39,42,44/E:(43,44)/CRV:39.5/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;d4;d6s7;s7;d9;d5;s6s10;;;;;s14;s15;s16;;s20;s8s11s14;s11s15;s13s16s20;s18s19s21;s17s21s23;s9;s22;s23;s24;s25;s26;;s33;s33;s2d3;s1s3s34;s2;s38;d12;d13;d38;s10;s13s35;s3;s1;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s43;/rC:;.3065,-.9519,0;1.6196,0,0;-4.285,7.6821,0;-3.2791,7.8725,0;-4.2925,4.9794,0;-4.6225,6.7176,0;-3.9535,5.9421,0;-5.6296,6.5299,0;-5.9651,5.5639,0;-2.6134,7.0868,0;-5.2939,4.7896,0;1.6663,5.092,0;-2.2988,5.3594,0;-1.282,8.2216,0;2.0082,7.0409,0;-1.3031,5.5385,0;-.2854,8.4074,0;1.3579,7.8071,0;.6789,5.9168,0;.0335,6.6806,0;-2.9523,6.1295,0;-1.6187,7.2674,0;1.6648,6.092,0;.371,7.6276,0;-.9584,6.4979,0;-6.2817,7.288,0;-3.6025,6.8893,0;-1.9531,6.325,0;3.3887,5.791,0;1.0184,6.8654,0;-.6252,7.4407,0;.8041,2.5907,0;.8057,1.5907,0;.8026,3.5907,0;1.3079,-.9519,0;.8072,.5907,0;-.2824,-1.7601,0;.1232,-2.6742,0;-5.6224,3.8451,0;2.5331,4.5933,0;-1.2767,-1.6543,0;-6.9471,5.3751,0;.8011,4.5907,0;2.5711,.3078,0;-.4756,.1543,0;-4.6112,8.061,0;-3.1122,8.3438,0;-3.9667,4.6001,0;-2.7306,5.1073,0;-2.1258,4.8903,0;-1.2869,8.7215,0;-1.7752,8.3035,0;2.442,6.7922,0;2.328,7.4253,0;-1.3013,5.0385,0;-.8104,5.4536,0;.1465,8.6593,0;-.4597,8.876,0;1.7895,8.0595,0;1.1843,8.276,0;.2466,5.6656,0;.8509,5.4473,0;-.1349,6.2099,0;-5.9027,7.614,0;-6.6608,6.9619,0;-6.6078,7.667,0;-3.9823,6.5643,0;-3.2226,7.2144,0;-3.9275,7.2692,0;-1.4819,6.1578,0;-2.4243,6.4922,0;-2.1203,5.8538,0;3.3027,5.2985,0;3.4747,6.2835,0;3.8813,5.705,0;.6373,6.5417,0;1.3995,7.1891,0;1.3421,6.4844,0;-.1537,7.2741,0;-1.0966,7.6073,0;-.4586,7.9122,0;1.3041,2.5915,0;.3041,2.5899,0;1.3057,1.5915,0;.3057,1.5899,0;1.3026,3.5915,0;.3026,3.5899,0;-7.2744,5.7531,0;

Duplicates CHEMBL5187908_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187908_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187908_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187908_t0.sdf

Formula	C₃₅H₄₄BrN₃O₆
MW	682.65
InChIKey	AYDTWEFZQNHSRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.1
logP	8.5284
PSA	131.08
MR	176.738
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.01431
PM7_Total_Energy_ev	-7441.94087
PM7_Electronic_Energy_ev	-86901.51455
PM7_Dipole_Debye	13.46597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-1.269
PM7_COSMO_Area_square_ang	558.33
PM7_COSMO_Volue_cubic_ang	774.03
PM7_Electron_Affinity_ev	1.269
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	3.3117409427748044
OPENEYE_Name	3-(2-bromo-4-nitro-imidazol-1-yl)propyl (2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-10-hydroxy-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-11-oxo-1,3,4,5,6,13,14,14~{b}-octahydropicene-2-carboxylate
SMILES	c1c(nc(n1CCCOC(=O)C2(CCC3(CCC4(C5=CC=C6C(=CC(=O)C(=C6C)O)C5(CCC4(C3C2)C)C)C)C)C)Br)[N+](=O)[O-]
Canonical_SMILES	O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)OCCCn2cc(nc2Br)[N](=O)O)C)C)C(=C1O)C
InChI	1/C35H44BrN3O6/c1-21-22-8-9-25-33(4,23(22)18-24(40)28(21)41)13-15-35(6)26-19-32(3,11-10-31(26,2)12-14-34(25,35)5)29(42)45-17-7-16-38-20-27(39(43)44)37-30(38)36/h8-9,18,20,26,41H,7,10-17,19H2,1-6H3
InChI_3D	1S/C35H45BrN3O6/c1-21-22-8-9-25-33(4,23(22)18-24(40)28(21)41)13-15-35(6)26-19-32(3,11-10-31(26,2)12-14-34(25,35)5)29(42)45-17-7-16-38-20-27(39(43)44)37-30(38)36/h8-9,18,20,26,41H,7,10-17,19H2,1-6H3,(H,43,44)/t26-,31-,32-,33+,34-,35+/m1/s1
AuxInfo	1/0/N:27,31,30,28,29,32,33,4,5,19,16,18,14,15,17,34,35,6,20,1,9,7,8,12,11,21,2,10,13,3,25,24,22,23,26,45,36,37,38,40,43,41,39,42,44/E:(43,44)/CRV:39.5/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;d4;d6s7;s7;d9;d5;s6s10;;;;;s14;s15;s16;;s20;s8s11s14;s11s15;s13s16s20;s18s19s21;s17s21s23;s9;s22;s23;s24;s25;s26;;s33;s33;s2d3;s1s3s34;s2;s38;d12;d13;d38;s10;s13s35;s3;s1;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s43;/rC:;.3065,-.9519,0;1.6196,0,0;-4.285,7.6821,0;-3.2791,7.8725,0;-4.2925,4.9794,0;-4.6225,6.7176,0;-3.9535,5.9421,0;-5.6296,6.5299,0;-5.9651,5.5639,0;-2.6134,7.0868,0;-5.2939,4.7896,0;1.6663,5.092,0;-2.2988,5.3594,0;-1.282,8.2216,0;2.0082,7.0409,0;-1.3031,5.5385,0;-.2854,8.4074,0;1.3579,7.8071,0;.6789,5.9168,0;.0335,6.6806,0;-2.9523,6.1295,0;-1.6187,7.2674,0;1.6648,6.092,0;.371,7.6276,0;-.9584,6.4979,0;-6.2817,7.288,0;-3.6025,6.8893,0;-1.9531,6.325,0;3.3887,5.791,0;1.0184,6.8654,0;-.6252,7.4407,0;.8041,2.5907,0;.8057,1.5907,0;.8026,3.5907,0;1.3079,-.9519,0;.8072,.5907,0;-.2824,-1.7601,0;.1232,-2.6742,0;-5.6224,3.8451,0;2.5331,4.5933,0;-1.2767,-1.6543,0;-6.9471,5.3751,0;.8011,4.5907,0;2.5711,.3078,0;-.4756,.1543,0;-4.6112,8.061,0;-3.1122,8.3438,0;-3.9667,4.6001,0;-2.7306,5.1073,0;-2.1258,4.8903,0;-1.2869,8.7215,0;-1.7752,8.3035,0;2.442,6.7922,0;2.328,7.4253,0;-1.3013,5.0385,0;-.8104,5.4536,0;.1465,8.6593,0;-.4597,8.876,0;1.7895,8.0595,0;1.1843,8.276,0;.2466,5.6656,0;.8509,5.4473,0;-.1349,6.2099,0;-5.9027,7.614,0;-6.6608,6.9619,0;-6.6078,7.667,0;-3.9823,6.5643,0;-3.2226,7.2144,0;-3.9275,7.2692,0;-1.4819,6.1578,0;-2.4243,6.4922,0;-2.1203,5.8538,0;3.3027,5.2985,0;3.4747,6.2835,0;3.8813,5.705,0;.6373,6.5417,0;1.3995,7.1891,0;1.3421,6.4844,0;-.1537,7.2741,0;-1.0966,7.6073,0;-.4586,7.9122,0;1.3041,2.5915,0;.3041,2.5899,0;1.3057,1.5915,0;.3057,1.5899,0;1.3026,3.5915,0;.3026,3.5899,0;-7.2744,5.7531,0;
Duplicates	CHEMBL5187908_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187908_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187908_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187908_t0.sdf