CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189092_s0 (2531126)

Formula C₃₄H₅₃BrO₆

MW 637.69

InChIKey VHWWRTCZGNNCQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 10

Unbranched_Chain 5

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 6.65

logP 6.8635

PSA 82.06

MR 166.193

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.33783

PM7_Total_Energy_ev -6886.63564

PM7_Electronic_Energy_ev -84053.56194

PM7_Dipole_Debye 5.22014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev 0.331

PM7_COSMO_Area_square_ang 541.68

PM7_COSMO_Volue_cubic_ang 752.84

PM7_Electron_Affinity_ev -0.331

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 9.925

PM7_Global_Hardness_ev 4.9625

PM7_Global_Softness_ev 0.20151133501259447

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.240625

PM7_Electrophilicity_ev 2.1612888916876574

OPENEYE_Name 3-bromopropyl (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)OCCCBr)C

Canonical_SMILES BrCCCOC(=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/C34H53BrO6/c1-20(2)21-10-13-34(29(38)40-17-9-16-35)15-14-31(5)22(27(21)34)18-23(36)28-32(31,6)12-11-24-30(3,4)41-25(33(24,28)7)19-26(37)39-8/h21-25,27-28,36H,1,9-19H2,2-8H3

InChI_3D 1S/C34H53BrO6/c1-20(2)21-10-13-34(29(38)40-17-9-16-35)15-14-31(5)22(27(21)34)18-23(36)28-32(31,6)12-11-24-30(3,4)41-25(33(24,28)7)19-26(37)39-8/h21-25,27-28,36H,1,9-19H2,2-8H3/t21-,22-,23+,24-,25+,27-,28+,31+,32-,33+,34-/m0/s1

AuxInfo 1/0/N:1,24,28,29,25,26,27,30,32,5,6,9,7,10,8,34,33,11,31,2,12,14,17,13,18,4,15,16,3,23,20,21,22,19,41,38,36,35,40,39,37/E:(3,4)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;;s6;s8;;s2s5;s6;s11;s12s14;;s11s16;;s3s7s8s15;s10s14;s9s16s20;s13s16s18;s13;s2;s20;s21;s22;s23;s23;;s4s18;;s32;s32;d3;d4;s18s23;s17;s3s33;s4s30;s34;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;s38;/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;-.1283,6.4226,0;.4595,5.6135,0;-.7161,7.2316,0;-.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;-1.3039,8.0406,0;-.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;.2762,6.7164,0;-.5328,6.1287,0;.0549,5.3196,0;.864,5.9074,0;-1.1206,6.9377,0;-.3116,7.5255,0;5.6956,-.0913,0;

Duplicates CHEMBL5189092_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189092_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189092_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189092_s0.sdf

Formula	C₃₄H₅₃BrO₆
MW	637.69
InChIKey	VHWWRTCZGNNCQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	10
Unbranched_Chain	5
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	6.65
logP	6.8635
PSA	82.06
MR	166.193
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.33783
PM7_Total_Energy_ev	-6886.63564
PM7_Electronic_Energy_ev	-84053.56194
PM7_Dipole_Debye	5.22014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	0.331
PM7_COSMO_Area_square_ang	541.68
PM7_COSMO_Volue_cubic_ang	752.84
PM7_Electron_Affinity_ev	-0.331
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	9.925
PM7_Global_Hardness_ev	4.9625
PM7_Global_Softness_ev	0.20151133501259447
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.240625
PM7_Electrophilicity_ev	2.1612888916876574
OPENEYE_Name	3-bromopropyl (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)OCCCBr)C
Canonical_SMILES	BrCCCOC(=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/C34H53BrO6/c1-20(2)21-10-13-34(29(38)40-17-9-16-35)15-14-31(5)22(27(21)34)18-23(36)28-32(31,6)12-11-24-30(3,4)41-25(33(24,28)7)19-26(37)39-8/h21-25,27-28,36H,1,9-19H2,2-8H3
InChI_3D	1S/C34H53BrO6/c1-20(2)21-10-13-34(29(38)40-17-9-16-35)15-14-31(5)22(27(21)34)18-23(36)28-32(31,6)12-11-24-30(3,4)41-25(33(24,28)7)19-26(37)39-8/h21-25,27-28,36H,1,9-19H2,2-8H3/t21-,22-,23+,24-,25+,27-,28+,31+,32-,33+,34-/m0/s1
AuxInfo	1/0/N:1,24,28,29,25,26,27,30,32,5,6,9,7,10,8,34,33,11,31,2,12,14,17,13,18,4,15,16,3,23,20,21,22,19,41,38,36,35,40,39,37/E:(3,4)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;;s6;s8;;s2s5;s6;s11;s12s14;;s11s16;;s3s7s8s15;s10s14;s9s16s20;s13s16s18;s13;s2;s20;s21;s22;s23;s23;;s4s18;;s32;s32;d3;d4;s18s23;s17;s3s33;s4s30;s34;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;s38;/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;-.1283,6.4226,0;.4595,5.6135,0;-.7161,7.2316,0;-.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;-1.3039,8.0406,0;-.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;.2762,6.7164,0;-.5328,6.1287,0;.0549,5.3196,0;.864,5.9074,0;-1.1206,6.9377,0;-.3116,7.5255,0;5.6956,-.0913,0;
Duplicates	CHEMBL5189092_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189092_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189092_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189092_s0.sdf