CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194530 (2537145)

Formula C₃₅H₅₃BrO₅

MW 633.7

InChIKey LYTMLDRBWKIIBE-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 7

Chiral_Centers 11

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.51

logP 7.7948

PSA 72.83

MR 169.403

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.5374

PM7_Total_Energy_ev -6714.19952

PM7_Electronic_Energy_ev -83191.29373

PM7_Dipole_Debye 3.40709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev 0.502

PM7_COSMO_Area_square_ang 531.62

PM7_COSMO_Volue_cubic_ang 763.12

PM7_Electron_Affinity_ev -0.502

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 10.094

PM7_Global_Hardness_ev 5.047

PM7_Global_Softness_ev 0.19813750743015654

PM7_Chemical_Potential_ev -4.545

PM7_Electronigativity_ev 4.545

PM7_Back_Donation_Energy_ev -1.26175

PM7_Electrophilicity_ev 2.0464657222112144

OPENEYE_Name 5-bromopentyl (1~{R},2~{R},5~{S},8~{R},9~{R},10~{R},12~{R},16~{R},17~{S},18~{S},21~{S})-16-hydroxy-8,18-diisopropenyl-1,2,17-trimethyl-14-oxo-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate

SMILES C1(=O)CC(C2(C(CCC3(C2C(O1)CC4C3(CCC5(C4C(CC5)C(=C)C)C(=O)OCCCCCBr)C)C)C(=C)C)C)O

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

InChI 1/C35H53BrO5/c1-21(2)23-11-14-35(31(39)40-18-10-8-9-17-36)16-15-32(5)25(29(23)35)19-26-30-33(32,6)13-12-24(22(3)4)34(30,7)27(37)20-28(38)41-26/h23-27,29-30,37H,1,3,8-20H2,2,4-7H3

InChI_3D 1S/C35H53BrO5/c1-21(2)23-11-14-35(31(39)40-18-10-8-9-17-36)16-15-32(5)25(29(23)35)19-26-30-33(32,6)13-12-24(22(3)4)34(30,7)27(37)20-28(38)41-26/h23-27,29-30,37H,1,3,8-20H2,2,4-7H3/t23-,24-,25+,26+,27+,29+,30-,32+,33+,34+,35-/m0/s1

AuxInfo 1/0/N:2,26,3,27,28,29,30,31,33,32,8,9,12,10,13,11,35,34,14,7,4,5,15,16,17,20,21,1,18,19,6,23,24,25,22,41,39,36,37,40,38/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s1;;;s8;;s9;s11;;s4s8;s5s9;s14;s15s17;;s14s19;s7;s6s10s11s18;s13s17;s12s19s23;s16s19s21;s4;s5;s23;s24;s25;;s31;s31;s32;s33;d1;d6;s1s20;s21;s6s34;s35;s2;s2;s3;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;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;s39;/rC:;5.416,-2.6838,0;.2893,5.5949,0;4.5151,-2.2499,0;-.2945,4.783,0;6.4712,1.8477,0;-.6235,.7818,0;5.3839,-.5347,0;1.2515,3.7512,0;5.7212,.4067,0;4.8554,2.0156,0;2.1525,3.3173,0;3.9544,2.4495,0;2.3767,.3257,0;4.3843,-.5048,0;.4253,3.1878,0;3.2029,.889,0;4.1039,.4551,0;1.401,1.7568,0;1.4757,.7596,0;-.401,1.7568,0;4.9301,1.0184,0;3.1282,1.8862,0;2.2272,2.3201,0;.5,2.1906,0;3.6888,-2.8132,0;-1.2895,4.8826,0;4.0291,1.4523,0;3.6731,3.3059,0;1.3262,2.754,0;9.1429,4.2688,0;8.2623,3.795,0;10.0235,4.7427,0;7.3817,3.3211,0;10.9041,5.2166,0;-.4339,-.901,0;7.3218,1.322,0;.7426,.0794,0;-2.151,1.7568,0;6.5011,2.8472,0;11.7846,5.6904,0;5.4534,-3.1824,0;5.8292,-2.4021,0;.0836,6.0507,0;.7868,5.5451,0;-.9352,.3909,0;-1.074,.9988,0;5.8696,-.6532,0;5.3167,-1.0302,0;.9024,4.1091,0;1.5434,4.1571,0;5.984,.832,0;6.1717,.1898,0;4.9908,2.4969,0;5.3529,1.9658,0;2.2879,3.7986,0;2.65,3.2675,0;3.6053,2.8074,0;4.2463,2.8555,0;2.7258,-.0323,0;2.0848,-.0803,0;3.8923,-.5941,0;-.0593,3.0645,0;2.7524,1.1059,0;3.7225,.1318,0;1.8515,1.5398,0;1.0103,.9422,0;-.5122,2.2442,0;3.4072,-2.4001,0;3.9705,-3.2263,0;3.2757,-3.0949,0;-1.3393,4.385,0;-1.787,4.9323,0;-1.2397,5.3801,0;4.2461,1.9028,0;3.8122,1.0018,0;4.4796,1.2354,0;3.3915,3.719,0;3.9548,2.8928,0;4.0862,3.5875,0;1.0446,3.1671,0;1.6079,2.3408,0;1.7394,3.0356,0;8.9059,4.7091,0;9.3798,3.8285,0;8.4992,3.3547,0;8.0253,4.2353,0;9.7865,5.183,0;10.2604,4.3024,0;7.6186,2.8808,0;7.1447,3.7614,0;11.141,4.7763,0;10.6671,5.6569,0;-2.401,2.1898,0;

Duplicates CHEMBL5194530

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194530.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194530.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194530.sdf

Formula	C₃₅H₅₃BrO₅
MW	633.7
InChIKey	LYTMLDRBWKIIBE-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	7
Chiral_Centers	11
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.51
logP	7.7948
PSA	72.83
MR	169.403
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.5374
PM7_Total_Energy_ev	-6714.19952
PM7_Electronic_Energy_ev	-83191.29373
PM7_Dipole_Debye	3.40709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	0.502
PM7_COSMO_Area_square_ang	531.62
PM7_COSMO_Volue_cubic_ang	763.12
PM7_Electron_Affinity_ev	-0.502
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	10.094
PM7_Global_Hardness_ev	5.047
PM7_Global_Softness_ev	0.19813750743015654
PM7_Chemical_Potential_ev	-4.545
PM7_Electronigativity_ev	4.545
PM7_Back_Donation_Energy_ev	-1.26175
PM7_Electrophilicity_ev	2.0464657222112144
OPENEYE_Name	5-bromopentyl (1~{R},2~{R},5~{S},8~{R},9~{R},10~{R},12~{R},16~{R},17~{S},18~{S},21~{S})-16-hydroxy-8,18-diisopropenyl-1,2,17-trimethyl-14-oxo-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate
SMILES	C1(=O)CC(C2(C(CCC3(C2C(O1)CC4C3(CCC5(C4C(CC5)C(=C)C)C(=O)OCCCCCBr)C)C)C(=C)C)C)O
Canonical_SMILES	BrCCCCCOC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@H]([C@]3([C@H]1[C@@H](C2)OC(=O)C[C@H]3O)C)C(=C)C)C(=C)C
InChI	1/C35H53BrO5/c1-21(2)23-11-14-35(31(39)40-18-10-8-9-17-36)16-15-32(5)25(29(23)35)19-26-30-33(32,6)13-12-24(22(3)4)34(30,7)27(37)20-28(38)41-26/h23-27,29-30,37H,1,3,8-20H2,2,4-7H3
InChI_3D	1S/C35H53BrO5/c1-21(2)23-11-14-35(31(39)40-18-10-8-9-17-36)16-15-32(5)25(29(23)35)19-26-30-33(32,6)13-12-24(22(3)4)34(30,7)27(37)20-28(38)41-26/h23-27,29-30,37H,1,3,8-20H2,2,4-7H3/t23-,24-,25+,26+,27+,29+,30-,32+,33+,34+,35-/m0/s1
AuxInfo	1/0/N:2,26,3,27,28,29,30,31,33,32,8,9,12,10,13,11,35,34,14,7,4,5,15,16,17,20,21,1,18,19,6,23,24,25,22,41,39,36,37,40,38/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;s1;;;s8;;s9;s11;;s4s8;s5s9;s14;s15s17;;s14s19;s7;s6s10s11s18;s13s17;s12s19s23;s16s19s21;s4;s5;s23;s24;s25;;s31;s31;s32;s33;d1;d6;s1s20;s21;s6s34;s35;s2;s2;s3;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;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;s39;/rC:;5.416,-2.6838,0;.2893,5.5949,0;4.5151,-2.2499,0;-.2945,4.783,0;6.4712,1.8477,0;-.6235,.7818,0;5.3839,-.5347,0;1.2515,3.7512,0;5.7212,.4067,0;4.8554,2.0156,0;2.1525,3.3173,0;3.9544,2.4495,0;2.3767,.3257,0;4.3843,-.5048,0;.4253,3.1878,0;3.2029,.889,0;4.1039,.4551,0;1.401,1.7568,0;1.4757,.7596,0;-.401,1.7568,0;4.9301,1.0184,0;3.1282,1.8862,0;2.2272,2.3201,0;.5,2.1906,0;3.6888,-2.8132,0;-1.2895,4.8826,0;4.0291,1.4523,0;3.6731,3.3059,0;1.3262,2.754,0;9.1429,4.2688,0;8.2623,3.795,0;10.0235,4.7427,0;7.3817,3.3211,0;10.9041,5.2166,0;-.4339,-.901,0;7.3218,1.322,0;.7426,.0794,0;-2.151,1.7568,0;6.5011,2.8472,0;11.7846,5.6904,0;5.4534,-3.1824,0;5.8292,-2.4021,0;.0836,6.0507,0;.7868,5.5451,0;-.9352,.3909,0;-1.074,.9988,0;5.8696,-.6532,0;5.3167,-1.0302,0;.9024,4.1091,0;1.5434,4.1571,0;5.984,.832,0;6.1717,.1898,0;4.9908,2.4969,0;5.3529,1.9658,0;2.2879,3.7986,0;2.65,3.2675,0;3.6053,2.8074,0;4.2463,2.8555,0;2.7258,-.0323,0;2.0848,-.0803,0;3.8923,-.5941,0;-.0593,3.0645,0;2.7524,1.1059,0;3.7225,.1318,0;1.8515,1.5398,0;1.0103,.9422,0;-.5122,2.2442,0;3.4072,-2.4001,0;3.9705,-3.2263,0;3.2757,-3.0949,0;-1.3393,4.385,0;-1.787,4.9323,0;-1.2397,5.3801,0;4.2461,1.9028,0;3.8122,1.0018,0;4.4796,1.2354,0;3.3915,3.719,0;3.9548,2.8928,0;4.0862,3.5875,0;1.0446,3.1671,0;1.6079,2.3408,0;1.7394,3.0356,0;8.9059,4.7091,0;9.3798,3.8285,0;8.4992,3.3547,0;8.0253,4.2353,0;9.7865,5.183,0;10.2604,4.3024,0;7.6186,2.8808,0;7.1447,3.7614,0;11.141,4.7763,0;10.6671,5.6569,0;-2.401,2.1898,0;
Duplicates	CHEMBL5194530
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194530.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194530.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194530.sdf