CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187908_t1 (2529849)

Formula C₃₅H₄₅BrN₃O₆

MW 683.66

InChIKey AYDTWEFZQNHSRE-YNBSIUQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.03

logP 8.8512

PSA 130.14

MR 179.282

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.11802

PM7_Total_Energy_ev -7448.62127

PM7_Electronic_Energy_ev -84577.0978

PM7_Dipole_Debye 21.87399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev -5.454

PM7_COSMO_Area_square_ang 572

PM7_COSMO_Volue_cubic_ang 769.09

PM7_Electron_Affinity_ev 5.454

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 4.481

PM7_Global_Hardness_ev 2.2405

PM7_Global_Softness_ev 0.4463289444320464

PM7_Chemical_Potential_ev -7.6945

PM7_Electronigativity_ev 7.6945

PM7_Back_Donation_Energy_ev -0.560125

PM7_Electrophilicity_ev 13.212526277616604

OPENEYE_Name 3-(2-bromo-4-nitro-imidazol-3-ium-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([nH+]c(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([nH]c2Br)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/p+1/fC35H45BrN3O6/h37H/q+1

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/h8-9,18,20,26,37,41H,7,10-17,19H2,1-6H3/t26-,31-,32-,33+,34-,35+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:39.5/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d38;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;s36;s43;/rC:;-.3065,.9519,0;1.3131,.9519,0;10.6844,-1.7496,0;9.9805,-2.493,0;9.1077,.4456,0;10.3931,-.7701,0;9.3967,-.5333,0;11.0995,-.0282,0;10.8058,.9513,0;8.9807,-2.246,0;9.8083,1.1858,0;4.3435,-3.1354,0;7.7141,-1.03,0;8.5661,-3.9455,0;5.2076,-4.9153,0;7.0119,-1.7583,0;7.8671,-4.6798,0;6.1835,-5.1555,0;5.6269,-3.2256,0;6.5974,-3.4668,0;8.6949,-1.2716,0;8.2802,-2.9749,0;4.9303,-3.9451,0;6.8783,-4.4321,0;7.2943,-2.7379,0;12.0721,-.2608,0;8.0034,-1.994,0;9.9803,-3.3902,0;3.3567,-4.7106,0;5.9072,-4.1934,0;7.5764,-3.6972,0;2.1751,-1.6194,0;1.5883,-.8097,0;2.762,-2.4291,0;.5007,1.5426,0;1.0014,0,0;-1.2577,1.2606,0;-2.0006,.5911,0;9.5214,2.1438,0;4.7513,-2.2223,0;-1.466,2.2386,0;11.4912,1.6794,0;3.3488,-3.2388,0;2.2646,1.2597,0;-.2944,-.4041,0;11.1707,-1.8657,0;10.1212,-2.9728,0;8.6214,.5622,0;7.9165,-.5728,0;7.2992,-.751,0;8.8628,-4.3479,0;9.0139,-3.7231,0;4.7104,-4.9678,0;5.1736,-5.4141,0;6.7177,-1.3541,0;6.5628,-1.978,0;7.6645,-5.1369,0;8.2828,-4.9575,0;5.9815,-5.6129,0;6.5989,-5.4339,0;5.8302,-2.7688,0;5.2125,-2.9458,0;6.4582,-2.9866,0;11.9558,-.7471,0;12.1884,.2255,0;12.5583,-.3771,0;7.6422,-1.6483,0;8.3647,-2.3398,0;7.6577,-2.3553,0;9.8616,-3.8759,0;10.0989,-2.9044,0;10.466,-3.5088,0;3.1379,-4.261,0;3.5754,-5.1602,0;2.9071,-4.9293,0;5.7879,-4.679,0;6.0266,-3.7079,0;5.4217,-4.0741,0;7.0967,-3.8383,0;8.0561,-3.5562,0;7.7174,-4.1769,0;2.58,-1.3259,0;1.7703,-1.9128,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.1668,-2.1356,0;2.3571,-2.7225,0;.4999,2.0426,0;11.9779,1.5647,0;

Duplicates CHEMBL5187908_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187908_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187908_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187908_t1.sdf

Formula	C₃₅H₄₅BrN₃O₆
MW	683.66
InChIKey	AYDTWEFZQNHSRE-YNBSIUQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.03
logP	8.8512
PSA	130.14
MR	179.282
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.11802
PM7_Total_Energy_ev	-7448.62127
PM7_Electronic_Energy_ev	-84577.0978
PM7_Dipole_Debye	21.87399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	-5.454
PM7_COSMO_Area_square_ang	572
PM7_COSMO_Volue_cubic_ang	769.09
PM7_Electron_Affinity_ev	5.454
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	4.481
PM7_Global_Hardness_ev	2.2405
PM7_Global_Softness_ev	0.4463289444320464
PM7_Chemical_Potential_ev	-7.6945
PM7_Electronigativity_ev	7.6945
PM7_Back_Donation_Energy_ev	-0.560125
PM7_Electrophilicity_ev	13.212526277616604
OPENEYE_Name	3-(2-bromo-4-nitro-imidazol-3-ium-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([nH+]c(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([nH]c2Br)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/p+1/fC35H45BrN3O6/h37H/q+1
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/h8-9,18,20,26,37,41H,7,10-17,19H2,1-6H3/t26-,31-,32-,33+,34-,35+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:39.5/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d38;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;s36;s43;/rC:;-.3065,.9519,0;1.3131,.9519,0;10.6844,-1.7496,0;9.9805,-2.493,0;9.1077,.4456,0;10.3931,-.7701,0;9.3967,-.5333,0;11.0995,-.0282,0;10.8058,.9513,0;8.9807,-2.246,0;9.8083,1.1858,0;4.3435,-3.1354,0;7.7141,-1.03,0;8.5661,-3.9455,0;5.2076,-4.9153,0;7.0119,-1.7583,0;7.8671,-4.6798,0;6.1835,-5.1555,0;5.6269,-3.2256,0;6.5974,-3.4668,0;8.6949,-1.2716,0;8.2802,-2.9749,0;4.9303,-3.9451,0;6.8783,-4.4321,0;7.2943,-2.7379,0;12.0721,-.2608,0;8.0034,-1.994,0;9.9803,-3.3902,0;3.3567,-4.7106,0;5.9072,-4.1934,0;7.5764,-3.6972,0;2.1751,-1.6194,0;1.5883,-.8097,0;2.762,-2.4291,0;.5007,1.5426,0;1.0014,0,0;-1.2577,1.2606,0;-2.0006,.5911,0;9.5214,2.1438,0;4.7513,-2.2223,0;-1.466,2.2386,0;11.4912,1.6794,0;3.3488,-3.2388,0;2.2646,1.2597,0;-.2944,-.4041,0;11.1707,-1.8657,0;10.1212,-2.9728,0;8.6214,.5622,0;7.9165,-.5728,0;7.2992,-.751,0;8.8628,-4.3479,0;9.0139,-3.7231,0;4.7104,-4.9678,0;5.1736,-5.4141,0;6.7177,-1.3541,0;6.5628,-1.978,0;7.6645,-5.1369,0;8.2828,-4.9575,0;5.9815,-5.6129,0;6.5989,-5.4339,0;5.8302,-2.7688,0;5.2125,-2.9458,0;6.4582,-2.9866,0;11.9558,-.7471,0;12.1884,.2255,0;12.5583,-.3771,0;7.6422,-1.6483,0;8.3647,-2.3398,0;7.6577,-2.3553,0;9.8616,-3.8759,0;10.0989,-2.9044,0;10.466,-3.5088,0;3.1379,-4.261,0;3.5754,-5.1602,0;2.9071,-4.9293,0;5.7879,-4.679,0;6.0266,-3.7079,0;5.4217,-4.0741,0;7.0967,-3.8383,0;8.0561,-3.5562,0;7.7174,-4.1769,0;2.58,-1.3259,0;1.7703,-1.9128,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.1668,-2.1356,0;2.3571,-2.7225,0;.4999,2.0426,0;11.9779,1.5647,0;
Duplicates	CHEMBL5187908_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187908_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187908_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187908_t1.sdf