CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191435 (2533758)

Formula C₂₃H₃₃BrO₃

MW 437.42

InChIKey HLINLKANHGTGEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 5.7947

PSA 49.69

MR 114.798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.53464

PM7_Total_Energy_ev -4379.5896

PM7_Electronic_Energy_ev -39719.59396

PM7_Dipole_Debye 2.20256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev 0.343

PM7_COSMO_Area_square_ang 417.75

PM7_COSMO_Volue_cubic_ang 500.73

PM7_Electron_Affinity_ev -0.343

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 9.16

PM7_Global_Hardness_ev 4.58

PM7_Global_Softness_ev 0.2183406113537118

PM7_Chemical_Potential_ev -4.237

PM7_Electronigativity_ev 4.237

PM7_Back_Donation_Energy_ev -1.145

PM7_Electrophilicity_ev 1.9598437772925765

OPENEYE_Name (6~{a}~{R},9~{S},10~{a}~{R})-3-[1-(4-bromobutyl)cyclobutyl]-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromene-1,9-diol

SMILES c1c(cc(c2c1OC(C3C2CC(CC3)O)(C)C)O)C4(CCC4)CCCCBr

Canonical_SMILES BrCCCCC1(CCC1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@@H](O)CC1)(C)C

InChI 1/C23H33BrO3/c1-22(2)18-7-6-16(25)14-17(18)21-19(26)12-15(13-20(21)27-22)23(9-5-10-23)8-3-4-11-24/h12-13,16-18,25-26H,3-11,14H2,1-2H3

InChI_3D 1S/C23H33BrO3/c1-22(2)18-7-6-16(25)14-17(18)21-19(26)12-15(13-20(21)27-22)23(9-5-10-23)8-3-4-11-24/h12-13,16-18,25-26H,3-11,14H2,1-2H3/t16-,17+,18+/m0/s1

AuxInfo 1/0/N:18,19,21,22,7,9,8,20,10,11,23,2,1,12,3,15,13,14,6,5,4,17,16,27,26,25,24/E:(1,2)(9,10)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;s7;s7;;s4s12;s8s13;s9s12;s3s10s11;s14;s17;s17;s16;s20;s21;s22;s5s17;s6;s15;s23;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:.5098,.866,0;.4981,-.8737,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;-1.993,1.0139,0;4.5383,.8534,0;5.0414,-.0275,0;-2,.0139,0;-.993,1.0069,0;3.5212,-.8973,0;3.0202,-.024,0;3.5288,.8513,0;4.5328,-.9029,0;-1,.007,0;3.0288,1.7326,0;2.7303,3.4569,0;4.6764,2.3224,0;-1.0121,-1.743,0;-1.0191,-2.743,0;-1.0261,-3.743,0;-1.033,-4.7429,0;2.0203,1.7335,0;2.0022,-1.7495,0;6.1751,-1.5075,0;-1.04,-5.7429,0;.2628,1.3007,0;.2453,-1.3051,0;-1.9895,1.5139,0;-2.493,1.0174,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;-2.4999,.0174,0;-2.0034,-.4861,0;-.493,1.0035,0;-.9895,1.5069,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.7731,.4107,0;3.7786,.4182,0;4.4437,-1.3949,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.8449,1.8516,0;4.5079,2.7931,0;5.1472,2.4909,0;-1.5121,-1.7395,0;-.5122,-1.7465,0;-1.5191,-2.7395,0;-.5191,-2.7465,0;-1.526,-3.7395,0;-.5261,-3.7464,0;-.533,-4.7464,0;-1.533,-4.7395,0;1.7504,-2.1815,0;6.2601,-2.0002,0;

Duplicates CHEMBL5191435;CHEMBL5203428

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191435.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191435.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191435.sdf

Formula	C₂₃H₃₃BrO₃
MW	437.42
InChIKey	HLINLKANHGTGEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	5.7947
PSA	49.69
MR	114.798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.53464
PM7_Total_Energy_ev	-4379.5896
PM7_Electronic_Energy_ev	-39719.59396
PM7_Dipole_Debye	2.20256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	0.343
PM7_COSMO_Area_square_ang	417.75
PM7_COSMO_Volue_cubic_ang	500.73
PM7_Electron_Affinity_ev	-0.343
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	9.16
PM7_Global_Hardness_ev	4.58
PM7_Global_Softness_ev	0.2183406113537118
PM7_Chemical_Potential_ev	-4.237
PM7_Electronigativity_ev	4.237
PM7_Back_Donation_Energy_ev	-1.145
PM7_Electrophilicity_ev	1.9598437772925765
OPENEYE_Name	(6~{a}~{R},9~{S},10~{a}~{R})-3-[1-(4-bromobutyl)cyclobutyl]-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromene-1,9-diol
SMILES	c1c(cc(c2c1OC(C3C2CC(CC3)O)(C)C)O)C4(CCC4)CCCCBr
Canonical_SMILES	BrCCCCC1(CCC1)c1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@@H](O)CC1)(C)C
InChI	1/C23H33BrO3/c1-22(2)18-7-6-16(25)14-17(18)21-19(26)12-15(13-20(21)27-22)23(9-5-10-23)8-3-4-11-24/h12-13,16-18,25-26H,3-11,14H2,1-2H3
InChI_3D	1S/C23H33BrO3/c1-22(2)18-7-6-16(25)14-17(18)21-19(26)12-15(13-20(21)27-22)23(9-5-10-23)8-3-4-11-24/h12-13,16-18,25-26H,3-11,14H2,1-2H3/t16-,17+,18+/m0/s1
AuxInfo	1/0/N:18,19,21,22,7,9,8,20,10,11,23,2,1,12,3,15,13,14,6,5,4,17,16,27,26,25,24/E:(1,2)(9,10)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;s7;s7;;s4s12;s8s13;s9s12;s3s10s11;s14;s17;s17;s16;s20;s21;s22;s5s17;s6;s15;s23;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:.5098,.866,0;.4981,-.8737,0;;2.0078,-.0133,0;1.5098,.8605,0;1.5058,-.8814,0;-1.993,1.0139,0;4.5383,.8534,0;5.0414,-.0275,0;-2,.0139,0;-.993,1.0069,0;3.5212,-.8973,0;3.0202,-.024,0;3.5288,.8513,0;4.5328,-.9029,0;-1,.007,0;3.0288,1.7326,0;2.7303,3.4569,0;4.6764,2.3224,0;-1.0121,-1.743,0;-1.0191,-2.743,0;-1.0261,-3.743,0;-1.033,-4.7429,0;2.0203,1.7335,0;2.0022,-1.7495,0;6.1751,-1.5075,0;-1.04,-5.7429,0;.2628,1.3007,0;.2453,-1.3051,0;-1.9895,1.5139,0;-2.493,1.0174,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;-2.4999,.0174,0;-2.0034,-.4861,0;-.493,1.0035,0;-.9895,1.5069,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.7731,.4107,0;3.7786,.4182,0;4.4437,-1.3949,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.8449,1.8516,0;4.5079,2.7931,0;5.1472,2.4909,0;-1.5121,-1.7395,0;-.5122,-1.7465,0;-1.5191,-2.7395,0;-.5191,-2.7465,0;-1.526,-3.7395,0;-.5261,-3.7464,0;-.533,-4.7464,0;-1.533,-4.7395,0;1.7504,-2.1815,0;6.2601,-2.0002,0;
Duplicates	CHEMBL5191435;CHEMBL5203428
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191435.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191435.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191435.sdf