CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199764_s0 (2542760)

Formula C₄₁H₆₇BrO₆

MW 735.88

InChIKey RVWMHTONFPWLDS-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 119

Rotat_Bonds 17

Unbranched_Chain 12

Chiral_Centers 11

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 10.11

logP 9.5942

PSA 82.06

MR 199.842

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.56732

PM7_Total_Energy_ev -7936.37047

PM7_Electronic_Energy_ev -109049.11359

PM7_Dipole_Debye 5.71668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev 0.591

PM7_COSMO_Area_square_ang 618.93

PM7_COSMO_Volue_cubic_ang 920.53

PM7_Electron_Affinity_ev -0.591

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 10.211

PM7_Global_Hardness_ev 5.1055

PM7_Global_Softness_ev 0.1958672020370189

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -1.276375

PM7_Electrophilicity_ev 1.995956346097346

OPENEYE_Name 10-bromodecyl (1~{R},2~{S},5~{R},8~{R},9~{R},10~{R},11~{R},13~{S},14~{S},15~{R},18~{S})-11-hydroxy-15-isopropenyl-8-(2-methoxy-2-oxo-ethyl)-1,2,6,6,9-pentamethyl-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-18-carboxylate

SMILES C=C(C1CCC2(C1C3CC(C4C(C3(CC2)C)(CCC5C4(C(OC5(C)C)CC(=O)OC)C)C)O)C(=O)OCCCCCCCCCCBr)C

Canonical_SMILES BrCCCCCCCCCCOC(=O)[C@@]12CC[C@H]([C@H]2[C@H]2[C@](CC1)(C)[C@@]1(C)CC[C@@H]3[C@]([C@@H]1[C@@H](C2)O)(C)[C@@H](CC(=O)OC)OC3(C)C)C(=C)C

InChI 1/C41H67BrO6/c1-27(2)28-17-20-41(36(45)47-24-16-14-12-10-9-11-13-15-23-42)22-21-38(5)29(34(28)41)25-30(43)35-39(38,6)19-18-31-37(3,4)48-32(40(31,35)7)26-33(44)46-8/h28-32,34-35,43H,1,9-26H2,2-8H3

InChI_3D 1S/C41H67BrO6/c1-27(2)28-17-20-41(36(45)47-24-16-14-12-10-9-11-13-15-23-42)22-21-38(5)29(34(28)41)25-30(43)35-39(38,6)19-18-31-37(3,4)48-32(40(31,35)7)26-33(44)46-8/h28-32,34-35,43H,1,9-26H2,2-8H3/t28-,29-,30+,31-,32+,34-,35+,38+,39-,40+,41-/m0/s1

AuxInfo 1/0/N:1,24,28,29,25,26,27,30,33,32,35,34,37,36,39,38,5,6,9,7,10,8,41,40,11,31,2,12,14,17,13,18,4,15,16,3,23,20,21,22,19,48,45,43,42,47,46,44/E:(3,4)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;;s6;s8;;s2s5;s6;s11;s12s14;;s11s16;;s3s7s8s15;s10s14;s9s16s20;s13s16s18;s13;s2;s20;s21;s22;s23;s23;;s4s18;;s32;s32;s33;s34;s35;s36;s37;s38;s39;d3;d4;s18s23;s17;s3s40;s4s30;s41;s1;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s45;/rC:;1,0,0;.6405,3.891,0;8.2133,-1.5155,0;.5865,1.2728,0;6.1691,3.3412,0;.691,2.2673,0;2.1691,3.3412,0;5.1691,3.3412,0;3.1691,3.3412,0;3.6691,.7431,0;1.5,.866,0;6.6691,2.4752,0;3.1691,1.6092,0;2.1691,1.6092,0;5.1691,1.6092,0;4.6691,.7431,0;6.8383,.866,0;1.6691,2.4752,0;3.6691,2.4752,0;4.6691,2.4752,0;6.1691,1.6092,0;7.6473,2.2673,0;1.5,-.866,0;4.1691,1.6092,0;5.6691,2.4752,0;7.9095,1.7921,0;7.8302,4.0077,0;9.3973,2.2673,0;9.7133,-2.3816,0;7.7133,-.6495,0;-1.8917,8.8496,0;-2.4795,9.6586,0;-1.3039,8.0406,0;-3.0673,10.4676,0;-.7161,7.2316,0;-3.655,11.2767,0;-.1283,6.4226,0;-4.2428,12.0857,0;.4595,5.6135,0;-4.8306,12.8947,0;-.354,3.7864,0;7.7133,-2.3816,0;7.7518,1.2728,0;5.6088,.4011,0;1.0472,4.8045,0;9.2133,-1.5155,0;-5.4184,13.7037,0;-.25,-.433,0;-.25,.433,0;.4319,.7972,0;.0974,1.3767,0;6.0823,3.8336,0;6.639,3.5122,0;.191,2.2673,0;.6387,2.7645,0;1.6993,3.5122,0;2.256,3.8336,0;4.6993,3.5122,0;5.256,3.8336,0;3.0823,3.8336,0;3.639,3.5122,0;3.756,.2507,0;3.1993,.5721,0;1.9045,.5721,0;6.963,2.8797,0;2.9191,2.0422,0;2.3725,1.1524,0;5.4191,1.1762,0;4.5823,.2507,0;6.4338,.5721,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;3.7361,1.3592,0;4.4191,1.1762,0;4.6021,1.8592,0;5.6691,2.9752,0;5.6691,1.9752,0;6.1691,2.4752,0;7.8573,2.2894,0;7.9618,1.2948,0;8.4068,1.8444,0;7.3329,4.06,0;8.3275,3.9554,0;7.8825,4.505,0;9.3973,2.7673,0;9.3973,1.7673,0;9.8973,2.2673,0;10.1463,-2.1316,0;9.2802,-2.6316,0;9.9633,-2.8146,0;7.2803,-.8995,0;8.1463,-.3995,0;-2.2962,8.5557,0;-1.4872,9.1435,0;-2.075,9.9525,0;-2.884,9.3647,0;-1.7084,7.7467,0;-.8994,8.3345,0;-2.6627,10.7615,0;-3.4718,10.1737,0;-1.1206,6.9377,0;-.3116,7.5255,0;-3.2505,11.5705,0;-4.0595,10.9828,0;-.5328,6.1287,0;.2762,6.7164,0;-3.8383,12.3796,0;-4.6473,11.7918,0;.0549,5.3196,0;.864,5.9074,0;-5.2351,12.6008,0;-4.4261,13.1886,0;5.6956,-.0913,0;

Duplicates CHEMBL5199764_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199764_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199764_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199764_s0.sdf

Formula	C₄₁H₆₇BrO₆
MW	735.88
InChIKey	RVWMHTONFPWLDS-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	119
Rotat_Bonds	17
Unbranched_Chain	12
Chiral_Centers	11
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	10.11
logP	9.5942
PSA	82.06
MR	199.842
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.56732
PM7_Total_Energy_ev	-7936.37047
PM7_Electronic_Energy_ev	-109049.11359
PM7_Dipole_Debye	5.71668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	0.591
PM7_COSMO_Area_square_ang	618.93
PM7_COSMO_Volue_cubic_ang	920.53
PM7_Electron_Affinity_ev	-0.591
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	10.211
PM7_Global_Hardness_ev	5.1055
PM7_Global_Softness_ev	0.1958672020370189
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-1.276375
PM7_Electrophilicity_ev	1.995956346097346
OPENEYE_Name	10-bromodecyl (1~{R},2~{S},5~{R},8~{R},9~{R},10~{R},11~{R},13~{S},14~{S},15~{R},18~{S})-11-hydroxy-15-isopropenyl-8-(2-methoxy-2-oxo-ethyl)-1,2,6,6,9-pentamethyl-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-18-carboxylate
SMILES	C=C(C1CCC2(C1C3CC(C4C(C3(CC2)C)(CCC5C4(C(OC5(C)C)CC(=O)OC)C)C)O)C(=O)OCCCCCCCCCCBr)C
Canonical_SMILES	BrCCCCCCCCCCOC(=O)[C@@]12CC[C@H]([C@H]2[C@H]2[C@](CC1)(C)[C@@]1(C)CC[C@@H]3[C@]([C@@H]1[C@@H](C2)O)(C)[C@@H](CC(=O)OC)OC3(C)C)C(=C)C
InChI	1/C41H67BrO6/c1-27(2)28-17-20-41(36(45)47-24-16-14-12-10-9-11-13-15-23-42)22-21-38(5)29(34(28)41)25-30(43)35-39(38,6)19-18-31-37(3,4)48-32(40(31,35)7)26-33(44)46-8/h28-32,34-35,43H,1,9-26H2,2-8H3
InChI_3D	1S/C41H67BrO6/c1-27(2)28-17-20-41(36(45)47-24-16-14-12-10-9-11-13-15-23-42)22-21-38(5)29(34(28)41)25-30(43)35-39(38,6)19-18-31-37(3,4)48-32(40(31,35)7)26-33(44)46-8/h28-32,34-35,43H,1,9-26H2,2-8H3/t28-,29-,30+,31-,32+,34-,35+,38+,39-,40+,41-/m0/s1
AuxInfo	1/0/N:1,24,28,29,25,26,27,30,33,32,35,34,37,36,39,38,5,6,9,7,10,8,41,40,11,31,2,12,14,17,13,18,4,15,16,3,23,20,21,22,19,48,45,43,42,47,46,44/E:(3,4)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;;s6;s8;;s2s5;s6;s11;s12s14;;s11s16;;s3s7s8s15;s10s14;s9s16s20;s13s16s18;s13;s2;s20;s21;s22;s23;s23;;s4s18;;s32;s32;s33;s34;s35;s36;s37;s38;s39;d3;d4;s18s23;s17;s3s40;s4s30;s41;s1;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s45;/rC:;1,0,0;.6405,3.891,0;8.2133,-1.5155,0;.5865,1.2728,0;6.1691,3.3412,0;.691,2.2673,0;2.1691,3.3412,0;5.1691,3.3412,0;3.1691,3.3412,0;3.6691,.7431,0;1.5,.866,0;6.6691,2.4752,0;3.1691,1.6092,0;2.1691,1.6092,0;5.1691,1.6092,0;4.6691,.7431,0;6.8383,.866,0;1.6691,2.4752,0;3.6691,2.4752,0;4.6691,2.4752,0;6.1691,1.6092,0;7.6473,2.2673,0;1.5,-.866,0;4.1691,1.6092,0;5.6691,2.4752,0;7.9095,1.7921,0;7.8302,4.0077,0;9.3973,2.2673,0;9.7133,-2.3816,0;7.7133,-.6495,0;-1.8917,8.8496,0;-2.4795,9.6586,0;-1.3039,8.0406,0;-3.0673,10.4676,0;-.7161,7.2316,0;-3.655,11.2767,0;-.1283,6.4226,0;-4.2428,12.0857,0;.4595,5.6135,0;-4.8306,12.8947,0;-.354,3.7864,0;7.7133,-2.3816,0;7.7518,1.2728,0;5.6088,.4011,0;1.0472,4.8045,0;9.2133,-1.5155,0;-5.4184,13.7037,0;-.25,-.433,0;-.25,.433,0;.4319,.7972,0;.0974,1.3767,0;6.0823,3.8336,0;6.639,3.5122,0;.191,2.2673,0;.6387,2.7645,0;1.6993,3.5122,0;2.256,3.8336,0;4.6993,3.5122,0;5.256,3.8336,0;3.0823,3.8336,0;3.639,3.5122,0;3.756,.2507,0;3.1993,.5721,0;1.9045,.5721,0;6.963,2.8797,0;2.9191,2.0422,0;2.3725,1.1524,0;5.4191,1.1762,0;4.5823,.2507,0;6.4338,.5721,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;3.7361,1.3592,0;4.4191,1.1762,0;4.6021,1.8592,0;5.6691,2.9752,0;5.6691,1.9752,0;6.1691,2.4752,0;7.8573,2.2894,0;7.9618,1.2948,0;8.4068,1.8444,0;7.3329,4.06,0;8.3275,3.9554,0;7.8825,4.505,0;9.3973,2.7673,0;9.3973,1.7673,0;9.8973,2.2673,0;10.1463,-2.1316,0;9.2802,-2.6316,0;9.9633,-2.8146,0;7.2803,-.8995,0;8.1463,-.3995,0;-2.2962,8.5557,0;-1.4872,9.1435,0;-2.075,9.9525,0;-2.884,9.3647,0;-1.7084,7.7467,0;-.8994,8.3345,0;-2.6627,10.7615,0;-3.4718,10.1737,0;-1.1206,6.9377,0;-.3116,7.5255,0;-3.2505,11.5705,0;-4.0595,10.9828,0;-.5328,6.1287,0;.2762,6.7164,0;-3.8383,12.3796,0;-4.6473,11.7918,0;.0549,5.3196,0;.864,5.9074,0;-5.2351,12.6008,0;-4.4261,13.1886,0;5.6956,-.0913,0;
Duplicates	CHEMBL5199764_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199764_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199764_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199764_s0.sdf