CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199567 (2542545)

Formula C₃₇H₅₂BrNO₃

MW 638.73

InChIKey QZGWNQOIMIGWBV-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.89

logP 8.1351

PSA 73.58

MR 178.053

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.42186

PM7_Total_Energy_ev -6542.11486

PM7_Electronic_Energy_ev -76064.62586

PM7_Dipole_Debye 5.26836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 576.45

PM7_COSMO_Volue_cubic_ang 760.21

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -4.965

PM7_Electronigativity_ev 4.965

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 3.103125

OPENEYE_Name (3~{R},6~{R})-6-[(14~{R},15~{R},16~{R},18~{R},19~{R},22~{S},23~{S})-8-bromo-16-hydroxy-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosa-1(25),3(12),4,6,8,10-hexaen-19-yl]-2-methyl-heptane-2,3-diol

SMILES c1cc(cc2c1nc3c(c2)CC4C(=CCC5C4(C(CC6(C5(CCC6C(C)CCC(C(C)(C)O)O)C)C)O)C)C3(C)C)Br

Canonical_SMILES Brc1ccc2c(c1)cc1c(n2)C(C)(C)C2=CC[C@@H]3[C@@]([C@@H]2C1)(C)[C@H](O)C[C@]1([C@@]3(C)CC[C@@H]1[C@@H](CC[C@H](C(O)(C)C)O)C)C

InChI 1/C37H52BrNO3/c1-21(9-14-30(40)34(4,5)42)25-15-16-35(6)29-13-11-26-27(37(29,8)31(41)20-36(25,35)7)19-23-17-22-18-24(38)10-12-28(22)39-32(23)33(26,2)3/h10-12,17-18,21,25,27,29-31,40-42H,9,13-16,19-20H2,1-8H3

InChI_3D 1S/C37H52BrNO3/c1-21(9-14-30(40)34(4,5)42)25-15-16-35(6)29-13-11-26-27(37(29,8)31(41)20-36(25,35)7)19-23-17-22-18-24(38)10-12-28(22)39-32(23)33(26,2)3/h10-12,17-18,21,25,27,29-31,40-42H,9,13-16,19-20H2,1-8H3/t21-,25-,27-,29+,30-,31-,35+,36-,37+/m1/s1

AuxInfo 1/0/N:30,25,26,31,32,27,28,29,33,2,10,1,13,34,14,15,3,4,12,16,35,5,6,8,19,11,17,7,18,36,20,9,21,37,22,23,24,42,38,40,39,41/E:(2,3)(4,5)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s3;s1s5;s2d4;d6;;d10;s6;s10;;s14;;s11s12;s13;s14;s16;s9s11;s15s18;s16s19s22;s17s18s20;s21;s21;s22;s23;s24;;;;;s33;s19s30s33;s34;s31s32s36;d7s9;s20;s36;s37;s8;s1;s2;s3;s4;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s36;s39;s40;s41;/rC:;-.5,-.866,0;2.5,-.866,0;1,-1.7321,0;1.5,-.866,0;3,0,0;1,0,0;0,-1.7321,0;2.5,.866,0;4.5,2.5981,0;4,1.7321,0;4,0,0;5.5,2.5981,0;8.5827,2.0685,0;7.6691,2.4752,0;7,0,0;4.5,.866,0;6,1.7321,0;8.4781,1.0739,0;6,0,0;3,1.7321,0;7,1.7321,0;7.5,.866,0;5.5,.866,0;1.3555,2.3306,0;3.1736,2.7169,0;6.2882,3.3308,0;8.5286,-.5498,0;6.5,.866,0;10.2281,.0739,0;14.2281,2.0739,0;15.2281,1.0739,0;11.2281,1.0739,0;12.2281,1.0739,0;10.2281,1.0739,0;13.2281,1.0739,0;14.2281,1.0739,0;1.5,.866,0;6.3039,-1.7234,0;13.2281,.0739,0;14.2281,.0739,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;2.75,-1.299,0;1.25,-2.1651,0;4.25,3.0311,0;4.4698,-.171,0;3.9132,-.4924,0;5.4132,3.0905,0;5.9698,2.7691,0;8.7372,2.544,0;9.0717,1.9645,0;7.2646,2.7691,0;7.9191,2.9082,0;7.4698,-.171,0;6.9132,-.4924,0;4,.866,0;5.5,1.732,0;8.5304,.5767,0;5.5302,-.171,0;1.1845,1.8607,0;1.5265,2.8004,0;.8857,2.5016,0;2.6812,2.8037,0;3.6661,2.63,0;3.2605,3.2093,0;5.8314,3.1274,0;6.745,3.5341,0;6.0848,3.7875,0;8.9331,-.2559,0;8.1241,-.8436,0;8.8225,-.9543,0;6.5,1.366,0;6.5,.366,0;7,.866,0;9.7281,.0739,0;10.7281,.0739,0;10.2281,-.4261,0;13.7281,2.0739,0;14.7281,2.0739,0;14.2281,2.5739,0;15.2281,1.5739,0;15.2281,.5739,0;15.7281,1.0739,0;11.2281,.5739,0;11.2281,1.5739,0;12.2281,.5739,0;12.2281,1.5739,0;10.2281,1.5739,0;13.2281,1.5739,0;5.9209,-2.0448,0;12.7951,-.1761,0;14.6612,-.1761,0;

Duplicates CHEMBL5199567

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199567.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199567.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199567.sdf

Formula	C₃₇H₅₂BrNO₃
MW	638.73
InChIKey	QZGWNQOIMIGWBV-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.89
logP	8.1351
PSA	73.58
MR	178.053
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.42186
PM7_Total_Energy_ev	-6542.11486
PM7_Electronic_Energy_ev	-76064.62586
PM7_Dipole_Debye	5.26836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	576.45
PM7_COSMO_Volue_cubic_ang	760.21
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-4.965
PM7_Electronigativity_ev	4.965
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	3.103125
OPENEYE_Name	(3~{R},6~{R})-6-[(14~{R},15~{R},16~{R},18~{R},19~{R},22~{S},23~{S})-8-bromo-16-hydroxy-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosa-1(25),3(12),4,6,8,10-hexaen-19-yl]-2-methyl-heptane-2,3-diol
SMILES	c1cc(cc2c1nc3c(c2)CC4C(=CCC5C4(C(CC6(C5(CCC6C(C)CCC(C(C)(C)O)O)C)C)O)C)C3(C)C)Br
Canonical_SMILES	Brc1ccc2c(c1)cc1c(n2)C(C)(C)C2=CC[C@@H]3[C@@]([C@@H]2C1)(C)[C@H](O)C[C@]1([C@@]3(C)CC[C@@H]1[C@@H](CC[C@H](C(O)(C)C)O)C)C
InChI	1/C37H52BrNO3/c1-21(9-14-30(40)34(4,5)42)25-15-16-35(6)29-13-11-26-27(37(29,8)31(41)20-36(25,35)7)19-23-17-22-18-24(38)10-12-28(22)39-32(23)33(26,2)3/h10-12,17-18,21,25,27,29-31,40-42H,9,13-16,19-20H2,1-8H3
InChI_3D	1S/C37H52BrNO3/c1-21(9-14-30(40)34(4,5)42)25-15-16-35(6)29-13-11-26-27(37(29,8)31(41)20-36(25,35)7)19-23-17-22-18-24(38)10-12-28(22)39-32(23)33(26,2)3/h10-12,17-18,21,25,27,29-31,40-42H,9,13-16,19-20H2,1-8H3/t21-,25-,27-,29+,30-,31-,35+,36-,37+/m1/s1
AuxInfo	1/0/N:30,25,26,31,32,27,28,29,33,2,10,1,13,34,14,15,3,4,12,16,35,5,6,8,19,11,17,7,18,36,20,9,21,37,22,23,24,42,38,40,39,41/E:(2,3)(4,5)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s3;s1s5;s2d4;d6;;d10;s6;s10;;s14;;s11s12;s13;s14;s16;s9s11;s15s18;s16s19s22;s17s18s20;s21;s21;s22;s23;s24;;;;;s33;s19s30s33;s34;s31s32s36;d7s9;s20;s36;s37;s8;s1;s2;s3;s4;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s36;s39;s40;s41;/rC:;-.5,-.866,0;2.5,-.866,0;1,-1.7321,0;1.5,-.866,0;3,0,0;1,0,0;0,-1.7321,0;2.5,.866,0;4.5,2.5981,0;4,1.7321,0;4,0,0;5.5,2.5981,0;8.5827,2.0685,0;7.6691,2.4752,0;7,0,0;4.5,.866,0;6,1.7321,0;8.4781,1.0739,0;6,0,0;3,1.7321,0;7,1.7321,0;7.5,.866,0;5.5,.866,0;1.3555,2.3306,0;3.1736,2.7169,0;6.2882,3.3308,0;8.5286,-.5498,0;6.5,.866,0;10.2281,.0739,0;14.2281,2.0739,0;15.2281,1.0739,0;11.2281,1.0739,0;12.2281,1.0739,0;10.2281,1.0739,0;13.2281,1.0739,0;14.2281,1.0739,0;1.5,.866,0;6.3039,-1.7234,0;13.2281,.0739,0;14.2281,.0739,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;2.75,-1.299,0;1.25,-2.1651,0;4.25,3.0311,0;4.4698,-.171,0;3.9132,-.4924,0;5.4132,3.0905,0;5.9698,2.7691,0;8.7372,2.544,0;9.0717,1.9645,0;7.2646,2.7691,0;7.9191,2.9082,0;7.4698,-.171,0;6.9132,-.4924,0;4,.866,0;5.5,1.732,0;8.5304,.5767,0;5.5302,-.171,0;1.1845,1.8607,0;1.5265,2.8004,0;.8857,2.5016,0;2.6812,2.8037,0;3.6661,2.63,0;3.2605,3.2093,0;5.8314,3.1274,0;6.745,3.5341,0;6.0848,3.7875,0;8.9331,-.2559,0;8.1241,-.8436,0;8.8225,-.9543,0;6.5,1.366,0;6.5,.366,0;7,.866,0;9.7281,.0739,0;10.7281,.0739,0;10.2281,-.4261,0;13.7281,2.0739,0;14.7281,2.0739,0;14.2281,2.5739,0;15.2281,1.5739,0;15.2281,.5739,0;15.7281,1.0739,0;11.2281,.5739,0;11.2281,1.5739,0;12.2281,.5739,0;12.2281,1.5739,0;10.2281,1.5739,0;13.2281,1.5739,0;5.9209,-2.0448,0;12.7951,-.1761,0;14.6612,-.1761,0;
Duplicates	CHEMBL5199567
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199567.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199567.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199567.sdf